STARANISO OpenMP version: 2.3.29 (16-Mar-2020) Ian J. Tickle, Global Phasing Ltd., Cambridge, UK. Command line: /home/itickle/public_html/cgi-bin/staraniso HKLIN _HV7xxRWt9PT3HDO-SWS-iso-merged.mtz RESOUT _HV7xxRWt9PT3HDO-SWS-merged-aniso.res MSKOUT _HV7xxRWt9PT3HDO-SWS-merged-aniso.msk RLAXES _HV7xxRWt9PT3HDO-SWS-merged-aniso-rlaxes REDUND _HV7xxRWt9PT3HDO-SWS-merged-aniso-redund ELLIPS _HV7xxRWt9PT3HDO-SWS-merged-aniso-ellips ISMEAN _HV7xxRWt9PT3HDO-SWS-merged-aniso-ismean CCHALF _HV7xxRWt9PT3HDO-SWS-merged-aniso-cchalf ZCHALF _HV7xxRWt9PT3HDO-SWS-merged-aniso-zchalf KLDIVE _HV7xxRWt9PT3HDO-SWS-merged-aniso-kldive DWFACT _HV7xxRWt9PT3HDO-SWS-merged-aniso-dwfact MFTNCS _HV7xxRWt9PT3HDO-SWS-merged-aniso-mftncs HKLOUT _HV7xxRWt9PT3HDO-SWS-merged-aniso.mtz Run on: Tue Mar 17 18:23:12 2020 System info: Linux staranisoserver 2.6.32-5-xen-amd64 #1 SMP Mon Feb 29 01:05:38 UTC 2016 x86_64 GNU/Linux Environment variable settings: 1 PROFIN 2 HKLIN _HV7xxRWt9PT3HDO-SWS-iso-merged.mtz 3 MSKIN 4 HKLOUT _HV7xxRWt9PT3HDO-SWS-merged-aniso.mtz 5 MSKOUT _HV7xxRWt9PT3HDO-SWS-merged-aniso.msk 6 RESOUT _HV7xxRWt9PT3HDO-SWS-merged-aniso.res 7 RLAXES _HV7xxRWt9PT3HDO-SWS-merged-aniso-rlaxes 8 XPCORR 9 LPCHIS 10 REDUND _HV7xxRWt9PT3HDO-SWS-merged-aniso-redund 11 ISMEAN _HV7xxRWt9PT3HDO-SWS-merged-aniso-ismean 12 CCHALF _HV7xxRWt9PT3HDO-SWS-merged-aniso-cchalf 13 ZCHALF _HV7xxRWt9PT3HDO-SWS-merged-aniso-zchalf 14 KLDIVE _HV7xxRWt9PT3HDO-SWS-merged-aniso-kldive 15 IJMEAN 16 DWFACT _HV7xxRWt9PT3HDO-SWS-merged-aniso-dwfact 17 MFTNCS _HV7xxRWt9PT3HDO-SWS-merged-aniso-mftncs 18 PPZOUT 19 PPDOUT 20 ELLIPS _HV7xxRWt9PT3HDO-SWS-merged-aniso-ellips 21 PPFOUT 22 BINOUT 23 XPPLOT 24 PCHISQ FORMATTED UNKNOWN file opened on unit 2 Logical name: RESOUT, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso.res Default NAMELIST options will be read from staraniso.def Reading NAMELIST options: Input line: DEBU=1, GOFT=t, HEMI=f Reading NAMELIST options: Input line: ANOM=f, TITL='For Ian (ianjt05@gmail.com), job ID: _HV7xxRWt9PT3HDO', HEMI=f, STAT=f, ACUT=t, RENO=f, FUNC=FW, APRI=t, ACOR=t, APPE=f, OVER=t, UNOB=f, POST=f, TISM=1.20, CIFO=t t Default values of input variables: ACOR = T ACUT = T ANIS = T ANOM = T APPE = F APRI = T ASYM = T BATC = '' BINP = 0.00 0.00 0.00 0.00 0.00 0.00 BOUT = 0.00 0.00 0.00 0.00 0.00 0.00 CENT = '' CIFO = F F COMP = T CONS = T CTCG = 1.0E-05 1.0E-05 CTQN = 0.9 1.0E-05 CTTR = 1.0E-04 DCHK = F DEBU = 1 DINP = 0.00 0.00 0.00 0.00 0.00 0.00 DISP = F ELLI = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 EXPE = F FIND = F FIXE = F FRAC = 0.000 FULL = F FUNC = 'FW' GOFT = T GRID = 50 HEMI = F ICED = T KEEP = F LABE = 'N(+)' LABF = 'F' 'F(+)' 'F(-)' 'DANO' 'ISYM' LABI = 'IMEAN' 'I(+)' 'I(-)' 'DANO' 'ISYM' 'N(+)' 'N(-)' 'IHALF1' 'IHALF2' LABO = 'Icorr' 'Icorr(+)' 'Icorr(-)' LABP = 'Ipost' 'Ipost(+)' 'Ipost(-)' MEDI = F NBIN = 50 20 NRAD = 1000 0 1000 1000 NREF = 500 OCUT = T OPTI = 'TR' OVER = F POSI = F POST = F PREC = 2 PROF = T REIN = T RENO = F RESH = 0.000 RRAD = 0.150 0.150 0.150 0.150 SCAL = 1.000 SECT = T SIGI = 0.00 STAT = T TCCH = 0.300 TCCO = 0.500 TELL = 0.250 TISA = 0.00 TISI = -5.00 -5.00 TISM = 1.20 TISO = 1.50 TITL = '' TNCS = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 TRUN = 'T' TWIN = F TZCH = 30.00 TZCO = 50.00 UNOB = F USEC = F USEZ = F ZERO = F ZOUT = F Variables with non-default values: ANOM = F CIFO = T T OVER = T STAT = F TITL = 'For Ian (ianjt05@gmail.com), job ID: _HV7xxRWt9PT3HDO' ######################################################################################################################################################################################################## For Ian (ianjt05@gmail.com), job ID: _HV7xxRWt9PT3HDO ===================================================== S profile: 700 0.094900 1.694800 OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: _HV7xxRWt9PT3HDO-SWS-iso-merged.mtz * Title: From XDS file _HV7xxRWt9PT3HDO.HKL, XDS run on 20-May-2016 from images * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 XDSproject XDScrystal XDSdataset 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 0.96600 * Number of Columns = 11 * Number of Reflections = 16405 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) N(+) N(-) * Column Types : H H H J Q K M K M I I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 * Resolution Range : 0.00031 0.06698 ( 57.119 - 3.864 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 2 2 2' (number 16) (spacegroup is known) ALR: 4 IMEAN IL: 1 4 IL: 8 4 4 2 ALR: 6 I(+) IL: 1 6 IL: 8 6 4 4 ALR: 8 I(-) IL: 1 8 IL: 8 8 4 6 ALR: 13 N(+) IL: 1 10 IL: 8 10 4 6 ALR: 14 N(-) IL: 1 11 IL: 8 11 4 6 ALR: 15 IHALF1 ALR: 16 IHALF2 KCR: 16 -1 -1 -1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ######################################################################################################################################################################################################## 1 HKL_base HKL_base HKL_base 0 116.648 121.283 129.500 90.00 90.00 90.00 9.99900 2 XDSproject XDScrystal XDSdataset 1 116.648 121.283 129.500 90.00 90.00 90.00 0.96600 Ncols, IDcols: 11 0 0 0 1 1 1 1 1 1 1 1 KCR: 16 1 2 3 4 5 6 7 8 9 0 0 0 10 11 0 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Using MTZ column labels: IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) N(+) N(-) NOTE: Using Z(weighted CC_1/2) computed from Imean/sd(Imean). Index, Dataset: 2 1 Cell: 116.648 121.283 129.500 90.00 90.00 90.00 NOTE: No re-indexing needed. RL nearest neighbour array: 0 -1 -1 1.414 1 -1 0 -1 1.414 2 0 0 -1 1.000 3 1 0 -1 1.414 4 0 1 -1 1.414 5 -1 -1 0 1.414 6 0 -1 0 1.000 7 1 -1 0 1.414 8 -1 0 0 1.000 9 1 0 0 1.000 10 -1 1 0 1.414 11 0 1 0 1.000 12 1 1 0 1.414 13 0 -1 1 1.414 14 -1 0 1 1.414 15 0 0 1 1.000 16 1 0 1 1.414 17 0 1 1 1.414 18 Input diffraction range for indices: 57.119 3.864 Input diffraction range for intensities/amplitudes: 57.119 3.864 ######################################################################################################################################################################################################## Read & store reflection data. ============================= Data are already sorted. MTZ data are assumed to be partially or fully merged. No. of reflections in each asymmetric unit: 1 16405 h, k, l Diffraction cut-off criterion: Local mean I/sd(I) = 1.20 SRIE: 15014 8.435084E-02 SSL2, SSM2, NRI1, NRU, NQ, DQ: 0.00031 0.06698 16405 16405 33 0.00053 MHE: 1 1 1 MHT: 31 32 35 LHA: 0 0 0 MHA: 28 30 30 LHU: -28 -30 -30 MHU: 28 30 30 MH: 29 31 31 MHO: 29 31 LENV(4) LANOM LAPPE LMERG LNEGI LOVER LPOSI LPOST LTRUN LUSEI NCI NCI2 ICD JCD NCD LCD NCO NCC T F F T T F F F T T 11 11 4 5 2 F 12 3 Overall bin & diffraction range: 33 33 34.00 57.119 3.864 $TABLE: Mean I/sd(I) statistics before cut-off: $GRAPHS: Mean I/sd(I):0|0.0670x0| 45:2,7,8: $$ Bin d*mean^2 d_min Nref(all) Nref(obs) Completeness mean_I/sd(I) mean_I/sd(I)_smoothed $$ $$ 1 0.0042 12.353 632 610 0.965 44.90 44.26 2 0.0086 9.821 570 569 0.998 44.30 41.80 3 0.0120 8.584 564 563 0.998 37.12 36.27 4 0.0150 7.801 558 558 1.000 28.42 28.80 5 0.0178 7.243 554 554 1.000 20.20 21.75 6 0.0203 6.817 538 538 1.000 15.46 16.55 7 0.0227 6.476 543 541 0.996 12.83 13.31 8 0.0250 6.195 548 547 0.998 10.90 11.40 9 0.0271 5.956 547 545 0.996 10.39 10.15 10 0.0292 5.751 538 536 0.996 8.76 9.24 11 0.0312 5.571 538 538 1.000 8.39 8.82 12 0.0332 5.412 538 537 0.998 9.10 8.84 13 0.0351 5.270 532 532 1.000 8.85 8.92 14 0.0369 5.141 540 539 0.998 9.05 8.93 15 0.0387 5.025 547 543 0.993 8.69 8.95 16 0.0405 4.918 530 530 1.000 9.35 8.86 17 0.0422 4.819 524 516 0.985 8.61 8.44 18 0.0439 4.729 538 536 0.996 7.38 7.88 19 0.0455 4.644 543 533 0.982 7.82 7.39 20 0.0472 4.565 531 516 0.972 6.80 6.78 21 0.0488 4.492 523 518 0.990 5.90 5.99 22 0.0503 4.423 538 510 0.948 5.25 5.18 23 0.0519 4.358 530 512 0.966 4.25 4.47 24 0.0534 4.296 523 492 0.941 3.86 3.94 25 0.0549 4.238 531 481 0.906 3.61 3.47 26 0.0564 4.183 527 467 0.886 2.95 2.95 27 0.0579 4.131 555 465 0.838 2.24 2.43 28 0.0593 4.081 522 416 0.797 2.01 2.05 29 0.0607 4.034 508 399 0.785 1.79 1.78 30 0.0622 3.989 552 380 0.688 1.49 1.52 31 0.0636 3.945 519 357 0.688 1.22 1.30 32 0.0649 3.904 531 331 0.623 1.11 1.13 33 0.0663 3.864 520 196 0.377 0.88 1.01 $$ Overall: 17832 16405 0.920 11.82 ######################################################################################################################################################################################################## Determination of anisotropic diffraction cut-off from local mean I/sd(I) threshold (TISM). ========================================================================================== 1 2 24 12 2 4.563 5.22 785 1.03 2 5 23 13 2 4.570 5.86 864 1.14 3 6 24 11 2 4.517 5.50 859 0.92 CPU time for loop: .20 secs., elapsed: .20 secs. NOTE: No. of rejected reflections with I > 5*sd(I) = 3 Start at: -29 -31 -31 1 Start at: 28 -31 -31 1 Start at: -29 30 -31 1 Start at: 28 30 -31 1 Start at: -29 -31 31 1 Start at: 28 -31 31 1 Start at: -29 30 31 1 Start at: 28 30 31 1 Npoints-1: 110885 Npoints-1: 3 Npoints-1: 0 FORMATTED UNKNOWN file opened on unit 4 Logical name: _HV7xxRWt9PT3HDO-SWS-merged-aniso-cchalf.out, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-cchalf.out CPU time for loop: .58 secs., elapsed: .58 secs. Npoints-2: 10922 Npoints-2: 0 Overall bin & diffraction range: 33 33 33.71 57.119 3.875 $TABLE: Mean I/sd(I) statistics after cut-off: $GRAPHS: Mean I/sd(I):0|0.0670x0| 45:2,7,8: $$ Bin d*mean^2 d_min Nref(all) Nref(obs) Completeness mean_I/sd(I) mean_I/sd(I)_smoothed $$ $$ 1 0.0042 12.353 632 610 0.965 44.90 44.26 2 0.0086 9.821 570 569 0.998 44.30 41.80 3 0.0120 8.584 564 563 0.998 37.12 36.27 4 0.0150 7.801 558 558 1.000 28.42 28.80 5 0.0178 7.243 554 554 1.000 20.20 21.75 6 0.0203 6.817 538 538 1.000 15.46 16.55 7 0.0227 6.476 543 541 0.996 12.83 13.31 8 0.0250 6.195 548 547 0.998 10.90 11.40 9 0.0271 5.956 547 545 0.996 10.39 10.15 10 0.0292 5.751 538 536 0.996 8.76 9.24 11 0.0312 5.571 538 538 1.000 8.39 8.82 12 0.0332 5.412 538 537 0.998 9.10 8.84 13 0.0351 5.270 532 532 1.000 8.85 8.92 14 0.0369 5.141 540 539 0.998 9.05 8.93 15 0.0387 5.025 547 543 0.993 8.69 8.96 16 0.0405 4.918 530 530 1.000 9.35 8.90 17 0.0422 4.819 524 506 0.966 8.77 8.55 18 0.0439 4.729 538 528 0.981 7.48 8.09 19 0.0455 4.644 543 510 0.939 8.15 7.78 20 0.0472 4.565 531 454 0.855 7.55 7.40 21 0.0488 4.492 523 453 0.866 6.61 6.75 22 0.0503 4.423 538 424 0.788 6.16 5.99 23 0.0519 4.358 530 426 0.804 4.96 5.32 24 0.0534 4.296 523 386 0.738 4.76 4.83 25 0.0549 4.238 531 363 0.684 4.64 4.39 26 0.0564 4.183 527 348 0.660 3.81 3.79 27 0.0579 4.131 555 347 0.625 2.85 3.15 28 0.0593 4.081 522 297 0.569 2.67 2.69 29 0.0607 4.034 508 293 0.577 2.34 2.34 30 0.0622 3.989 552 263 0.476 1.98 2.02 31 0.0636 3.945 519 242 0.466 1.59 1.74 32 0.0649 3.904 531 231 0.435 1.54 1.55 33 0.0661 3.875 362 124 0.343 1.31 1.44 $$ Overall: 17674 14975 0.847 12.90 NRO, NSP1, NSP2: 14975 945 2072 ######################################################################################################################################################################################################## Determination of best-fit ellipsoid to the anisotropic cut-off surface. ======================================================================= ISP: 2072 0.240 0.214 0.239 0.360 0.322 0.359 82.56 72 0 0.271 0.232 0.257 4.57 radii, F: 0.271 0.232 0.257 4.57 NSP2, N, NSP: 2072 0 2072 Ellipsoid definition: 0.2714 0.2315 0.2575 Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 3.685 1.0000 0.0000 0.0000 _a_* 4.320 0.0000 1.0000 0.0000 _b_* 3.884 0.0000 0.0000 1.0000 _c_* GoF to ellipsoid (d*): 0.0470 Fraction of surface points fitted: 100.0% ( 2072 / 2072) Number of unobserved reflections inside ellipsoid: 654 Number of observed reflections inside ellipsoid: 14766 Number of observed reflections outside ellipsoid: 209 Lowest cut-off diffraction limit: 4.851 at reflection 0 25 0 in direction _b_* Worst diffraction limit after cut-off: 5.053 at reflection 0 24 0 in direction _b_* Best diffraction limit after cut-off: 3.875 at reflection 19 21 13 in direction 0.610 _a_* + 0.674 _b_* + 0.417 _c_* NOTE that because the cut-off surface is likely to be only very approximately ellipsoidal, in part due to variations in reflection redundancy arising from the chosen collection strategy, the directions of the worst and best diffraction limits may not correspond with the reciprocal axes, even in high-symmetry space groups (the only constraint being that the surface must have point symmetry at least that of the Laue class). Fraction of data inside cut-off surface: 91.3% ( 14975 / 16405) Fraction of cut-off surface above threshold: 65.3% ( 617 / 945) WARNING: Diffraction of the input data has probably been truncated due to an inappropriate (an)isotropic diffraction cut-off applied in previous processing, or the diffraction pattern may have extended beyond the edges of the detector. In the latter case consider the possibilities of either moving the detector closer or swinging it out, having carefully checked in the former case that this will not create a risk of spot overlap. Fraction of total surface above threshold truncated by cusp(s): 5.8% ( 59 / 1022) FORMATTED UNKNOWN file opened on unit 4 Logical name: ELLIPS, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-ellips.mol2 RLF: 259.00 NRO, NQ, FQ: 14975 20 0.001336 ######################################################################################################################################################################################################## Statistics for isotropic, anisotropic & ellipsoidal diffraction cut-offs in spherical shells, excluding systematic absences. ============================================================================================================================ Statistics for isotropic diffraction cut-off in spherical shells (defined by variable steps in the reciprocal-space radius d*, such that Nobs_sph is the same for all bins): Nposs_sph = Number of all possible reflections; Nmeas_sph = Number of all measured reflections; Cmeas_sph = Completeness of measured reflections = Nmeas_sph / Nposs_sph; meas_sph = Mean I/sd(I) of measured reflections; log(meas)_sph = log(Mean I/sd(I)) of measured reflections; Statistics for the anisotropic diffraction cut-off (in the intersection of each spherical shell with the anisotropic cut-off surface, within which all measured reflections are considered 'observed', i.e. written to 'HKLOUT'): Nobs_sph = Number of 'observed' reflections; Cobs_sph = Completeness of 'observed' reflections = Nobs_sph / Nposs_sph; obs_sph = Mean I/sd(I) of 'observed' reflections; log(obs)_sph = log(Mean I/sd(I)) of 'observed' reflections; Statistics for ellipsoidal diffraction cut-off (in the intersection of each spherical shell with the fitted ellipsoid): Nposs_ell = Number of possible reflections; Nmeas_ell = Number of measured reflections; Cmeas_ell = Completeness of measured reflections = Nmeas_ell / Nposs_ell; Nobs_ell = Number of 'observed' reflections; Cobs_ell = Completeness of 'observed' reflections = Nobs_ell / Nposs_ell; NOTE that the ellipsoid is an approximation since the shape of the mean I/sd(I) anisotropic cut-off surface may be influenced by truncation at the detector edges and by local variations in the reflection redundancy (multiplicity of measurements). $TABLE: Statistics for isotropic, anisotropic & ellipsoidal diffraction cut-offs: $GRAPHS: Bin counts:0|0.0666x 573| 2002:2,4,5,9,13,14,16: : Completeness:0|0.0666x0|1:2,6,10,15,17: : Mean I/sd(I):0|0.0666x0| 44.71:2,7,11: : log(Mean I/sd(I)):0|0.0666x 0.080| 1.650:2,8,12: $$ Bin d*mean^2 d_min Nposs_sph Nmeas_sph Cmeas_sph meas_sph log(meas)_sph Nobs_sph Cobs_sph obs_sph log(obs)_sph Nposs_ell Nmeas_ell Cmeas_ell Nobs_ell Cobs_ell $$ $$ 1 0.0039 11.514 762 749 0.983 44.71 1.650 749 0.983 44.71 1.650 762 749 0.983 749 0.983 2 0.0099 9.051 748 748 1.000 42.74 1.631 748 1.000 42.74 1.631 748 748 1.000 748 1.000 3 0.0142 7.864 750 749 0.999 30.39 1.483 749 0.999 30.39 1.483 750 749 0.999 749 0.999 4 0.0179 7.120 749 749 1.000 19.60 1.292 749 1.000 19.60 1.292 749 749 1.000 749 1.000 5 0.0214 6.596 750 749 0.999 14.05 1.148 749 0.999 14.05 1.148 750 749 0.999 749 0.999 6 0.0245 6.189 750 748 0.997 11.33 1.054 748 0.997 11.33 1.054 750 748 0.997 748 0.997 7 0.0276 5.869 752 749 0.996 9.94 0.997 749 0.996 9.94 0.997 752 749 0.996 749 0.996 8 0.0304 5.604 750 749 0.999 8.55 0.932 749 0.999 8.55 0.932 750 749 0.999 749 0.999 9 0.0332 5.385 750 749 0.999 9.07 0.957 749 0.999 9.07 0.957 750 749 0.999 749 0.999 10 0.0358 5.194 749 748 0.999 8.87 0.948 748 0.999 8.87 0.948 749 748 0.999 748 0.999 11 0.0383 5.028 753 749 0.995 8.67 0.938 749 0.995 8.67 0.938 753 749 0.995 749 0.995 12 0.0408 4.880 749 749 1.000 8.97 0.953 749 1.000 8.97 0.953 749 749 1.000 749 1.000 13 0.0432 4.744 773 763 0.987 8.18 0.913 749 0.969 8.32 0.920 773 763 0.987 749 0.969 14 0.0457 4.612 817 799 0.978 7.39 0.868 748 0.916 7.83 0.894 817 799 0.978 748 0.916 15 0.0483 4.492 864 852 0.986 6.33 0.801 749 0.867 7.04 0.848 864 852 0.986 749 0.867 16 0.0509 4.374 942 899 0.954 4.84 0.685 749 0.795 5.66 0.753 942 899 0.954 749 0.795 17 0.0537 4.256 1025 957 0.934 3.85 0.586 749 0.731 4.78 0.680 1001 933 0.932 749 0.748 18 0.0568 4.137 1159 1008 0.870 2.73 0.436 748 0.645 3.53 0.547 996 864 0.867 746 0.749 19 0.0602 4.014 1348 1040 0.772 1.82 0.260 749 0.556 2.40 0.379 972 752 0.774 718 0.739 20 0.0643 3.875 1734 1088 0.627 1.20 0.080 749 0.432 1.62 0.209 877 573 0.653 573 0.653 $$ All data 17674 16391 0.927 11.83 1.073 14975 0.847 13.08 1.117 16254 15420 0.949 14766 0.908 ######################################################################################################################################################################################################## Write reflection mask. ====================== Logical Name: MSKOUT Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso.msk File name for output map file on unit 1 : _HV7xxRWt9PT3HDO-SWS-merged-aniso.msk logical name MSKOUT ######################################################################################################################################################################################################## Npoints-3: 3790 Npoints-3: 0 No. of reflections in ice rings omitted from anisotropy optimization: 182 / 13515 ######################################################################################################################################################################################################## Determination of anisotropy of I/eE(I): estimate initial overall scale factor & Beq. ==================================================================================== MLOPTI starting values. NS = 1 NU = 1 0 0 NV = 2 Scale & B tensor: 1.186E+01 15.02 15.02 15.02 Calls = 1 x, f(x) = 0.00000D+00 1.90199D-01 1.1177866621D+04 Calls = 2 x, f(x) = 0.00000D+00 1.90199D-01 1.1177866621D+04 Calls = 3 x, f(x) = 5.00000D-02 1.90199D-01 1.1094353997D+04 Calls = 4 x, f(x) = 0.00000D+00 2.40199D-01 1.0856641449D+04 Calls = 5 x, f(x) = -5.00000D-02 1.90199D-01 1.1287795773D+04 Calls = 6 x, f(x) = 0.00000D+00 1.40199D-01 1.1540733183D+04 Calls = 7 x, f(x) = 5.00000D-02 2.40199D-01 1.0804284809D+04 Calls = 8 x, f(x) = 5.71943D-02 2.89679D-01 1.0563631902D+04 Calls = 9 x, f(x) = 2.93250D-02 3.85717D-01 1.0219146553D+04 Calls = 10 x, f(x) = -1.02725D-01 5.35926D-01 9.7609928395D+03 Calls = 11 x, f(x) = -4.25997D-01 7.71501D-01 9.1022730618D+03 Calls = 12 x, f(x) = -1.07836D+00 1.23456D+00 8.6151538514D+03 Calls = 13 x, f(x) = -1.04453D+00 1.20051D+00 8.5976811122D+03 Calls = 14 x, f(x) = -1.10355D+00 1.17791D+00 8.5552021708D+03 Calls = 15 x, f(x) = -1.13270D+00 1.13728D+00 8.6208983322D+03 Calls = 16 x, f(x) = -1.08196D+00 1.13281D+00 8.5850607181D+03 Calls = 17 x, f(x) = -1.14245D+00 1.20932D+00 8.5497803682D+03 Calls = 18 x, f(x) = -1.18443D+00 1.23457D+00 8.5488406563D+03 Calls = 19 x, f(x) = -1.21983D+00 1.19926D+00 8.6004415351D+03 Calls = 20 x, f(x) = -1.15464D+00 1.27473D+00 8.5989804811D+03 Calls = 21 x, f(x) = -1.21772D+00 1.27188D+00 8.5544277268D+03 Calls = 22 x, f(x) = -1.17911D+00 1.18485D+00 8.5840289288D+03 Calls = 23 x, f(x) = -1.17816D+00 1.23187D+00 8.5487410261D+03 Calls = 24 x, f(x) = -1.17400D+00 1.22937D+00 8.5487388477D+03 Calls = 25 x, f(x) = -1.17793D+00 1.22628D+00 8.5493272115D+03 Calls = 26 x, f(x) = -1.17711D+00 1.23205D+00 8.5487285635D+03 Calls = 27 x, f(x) = -1.17273D+00 1.23445D+00 8.5491221959D+03 Calls = 28 x, f(x) = -1.17803D+00 1.23696D+00 8.5490355153D+03 Calls = 29 x, f(x) = -1.17554D+00 1.23109D+00 8.5487263027D+03 Calls = 30 x, f(x) = -1.17559D+00 1.23179D+00 8.5487333782D+03 Calls = 31 x, f(x) = -1.17485D+00 1.23121D+00 8.5487309337D+03 Calls = 32 x, f(x) = -1.17599D+00 1.23054D+00 8.5487368365D+03 Calls = 33 x, f(x) = -1.17524D+00 1.23045D+00 8.5487297443D+03 Calls = 34 x, f(x) = -1.17621D+00 1.23133D+00 8.5487270747D+03 Calls = 35 x, f(x) = -1.17564D+00 1.23111D+00 8.5487263435D+03 Calls = 36 x, f(x) = -1.17549D+00 1.23106D+00 8.5487262945D+03 Calls = 37 x, f(x) = -1.17540D+00 1.23101D+00 8.5487263081D+03 Calls = 38 x, f(x) = -1.17547D+00 1.23116D+00 8.5487264756D+03 Calls = 39 x, f(x) = -1.17552D+00 1.23097D+00 8.5487265078D+03 Calls = 40 x, f(x) = -1.17540D+00 1.23110D+00 8.5487264470D+03 Calls = 41 x, f(x) = -1.17549D+00 1.23106D+00 8.5487263045D+03 At the return from DNEWUOA: Least value of minimisation function = 8.5487262945D+03 The corresponding parameter vector is: -1.17549D+00 1.23106D+00 NS, NU, NV, XV: 1 1 0 0 2 -1.18E+00 2 2 1.23E+00 TF, GS, GT: 0.00E+00 -1.18E+00 8.00E-01 5.00E+01 UV: 9.72E+01 9.72E+01 9.72E+01 Scale: 3.659E+00 [ = factor to place Iobs on same scale as Iprofile/100.] Beq: 97.20 [ = equivalent overall isotropic B factor on Fs.] FINMAT: 1 1 0 0 2 Fisher information matrix: 1.263E+04 1.741E+04 2.989E+04 Variance-covariance matrix: 4.022E-04 -2.343E-04 1.700E-04 Correlation matrix: 1.000 -0.896 1.000 SU of overall scale : 0.0062 SU of Beq : 1.03 ######################################################################################################################################################################################################## Determination of anisotropy of I/eE(I): estimate overall scale factor & B tensor. ================================================================================= Using default B tensors. MLOPTI starting values. NS = 1 NU = 3 0 0 NV = 4 Scale & B tensor: 3.659E+00 15.02 15.02 15.02 Calls = 1 x, f(x) = -1.17549D+00 1.90199D-01 1.90199D-01 1.90199D-01 1.8587199816D+04 Calls = 2 x, f(x) = -1.17549D+00 1.90199D-01 1.90199D-01 1.90199D-01 1.8587199816D+04 Calls = 3 x, f(x) = -1.12549D+00 1.90199D-01 1.90199D-01 1.90199D-01 1.8127753254D+04 Calls = 4 x, f(x) = -1.17549D+00 2.40199D-01 1.90199D-01 1.90199D-01 1.8329225046D+04 Calls = 5 x, f(x) = -1.17549D+00 1.90199D-01 2.40199D-01 1.90199D-01 1.8377648515D+04 Calls = 6 x, f(x) = -1.17549D+00 1.90199D-01 1.90199D-01 2.40199D-01 1.8308093775D+04 Calls = 7 x, f(x) = -1.22549D+00 1.90199D-01 1.90199D-01 1.90199D-01 1.9054867863D+04 Calls = 8 x, f(x) = -1.17549D+00 1.40199D-01 1.90199D-01 1.90199D-01 1.8850121616D+04 Calls = 9 x, f(x) = -1.17549D+00 1.90199D-01 1.40199D-01 1.90199D-01 1.8797692624D+04 Calls = 10 x, f(x) = -1.17549D+00 1.90199D-01 1.90199D-01 1.40199D-01 1.8868422497D+04 Calls = 11 x, f(x) = -1.12549D+00 2.40199D-01 1.90199D-01 1.90199D-01 1.7874568864D+04 Calls = 12 x, f(x) = -1.17549D+00 2.40199D-01 2.40199D-01 1.90199D-01 1.8120518993D+04 Calls = 13 x, f(x) = -1.17549D+00 1.90199D-01 2.40199D-01 2.40199D-01 1.8099039390D+04 Calls = 14 x, f(x) = -1.12549D+00 1.90199D-01 1.90199D-01 2.40199D-01 1.7851571071D+04 Calls = 15 x, f(x) = -1.12549D+00 1.90199D-01 2.40199D-01 1.90199D-01 1.7920089346D+04 Calls = 16 x, f(x) = -1.17549D+00 2.40199D-01 1.90199D-01 2.40199D-01 1.8051382678D+04 Calls = 17 x, f(x) = -1.08918D+00 2.10614D-01 2.06862D-01 2.62278D-01 1.7235137791D+04 Calls = 18 x, f(x) = -1.01682D+00 2.51270D-01 2.40525D-01 3.06757D-01 1.6043724124D+04 Calls = 19 x, f(x) = -8.74091D-01 3.32114D-01 3.09516D-01 3.98034D-01 1.3852521140D+04 Calls = 20 x, f(x) = -6.57521D-01 4.87537D-01 4.71436D-01 6.48480D-01 1.0500723664D+04 Calls = 21 x, f(x) = 1.23050D-02 2.15985D-01 2.49399D-01 9.09808D-01 9.7771161752D+03 Calls = 22 x, f(x) = 4.63315D-02 1.46719D-01 1.40448D-01 8.69973D-01 1.0028161485D+04 Calls = 23 x, f(x) = 1.05556D-01 3.16145D-01 6.13659D-01 8.17143D-01 9.7256231154D+03 Calls = 24 x, f(x) = 9.39452D-02 2.26532D-01 6.37453D-01 8.52760D-01 9.4776426808D+03 Calls = 25 x, f(x) = 1.07958D-01 3.19655D-02 6.11469D-01 8.88431D-01 9.3692867288D+03 Calls = 26 x, f(x) = 1.01929D-01 1.73440D-02 6.55582D-01 8.70999D-01 9.2868732150D+03 Calls = 27 x, f(x) = 7.44707D-02 -2.23287D-02 7.25611D-01 9.23611D-01 9.1417500826D+03 Calls = 28 x, f(x) = 1.04740D-01 -9.30604D-02 7.83184D-01 8.95932D-01 9.1651517752D+03 Calls = 29 x, f(x) = 4.24831D-02 -2.06379D-02 7.56275D-01 9.46712D-01 9.0271556238D+03 Calls = 30 x, f(x) = 2.08597D-02 -7.54682D-03 7.62305D-01 9.89429D-01 8.9820463184D+03 Calls = 31 x, f(x) = -2.56662D-02 -9.87831D-04 7.74528D-01 9.77474D-01 8.8456995936D+03 Calls = 32 x, f(x) = -1.03398D-01 1.56052D-02 8.35161D-01 9.74989D-01 8.6206495143D+03 Calls = 33 x, f(x) = -2.22182D-01 7.39078D-02 9.69710D-01 1.04123D+00 8.2414381027D+03 Calls = 34 x, f(x) = -3.74872D-01 2.21144D-01 1.23142D+00 1.25690D+00 7.7233548619D+03 Calls = 35 x, f(x) = -5.25849D-01 7.72579D-02 1.55898D+00 1.35285D+00 7.3194045005D+03 Calls = 36 x, f(x) = -7.75360D-01 2.63570D-01 1.80102D+00 1.41955D+00 6.7932962048D+03 Calls = 37 x, f(x) = -1.14699D+00 4.62956D-01 2.45074D+00 1.61956D+00 6.3018851334D+03 Calls = 38 x, f(x) = -1.37266D+00 5.68933D-01 2.70586D+00 1.82837D+00 6.2983480586D+03 Calls = 39 x, f(x) = -1.41243D+00 5.29308D-01 2.65962D+00 1.90178D+00 6.3236774069D+03 Calls = 40 x, f(x) = -1.31742D+00 5.23305D-01 2.79081D+00 1.65413D+00 6.2903430227D+03 Calls = 41 x, f(x) = -1.30862D+00 5.69772D-01 2.79245D+00 1.63339D+00 6.2957477160D+03 Calls = 42 x, f(x) = -1.23179D+00 5.06161D-01 2.82360D+00 1.69857D+00 6.5171995909D+03 Calls = 43 x, f(x) = -1.35735D+00 5.26946D-01 2.76588D+00 1.67060D+00 6.2438105498D+03 Calls = 44 x, f(x) = -1.38113D+00 5.46904D-01 2.75138D+00 1.63419D+00 6.2179711374D+03 Calls = 45 x, f(x) = -1.38391D+00 5.68941D-01 2.75714D+00 1.58977D+00 6.2194380014D+03 Calls = 46 x, f(x) = -1.40175D+00 5.08445D-01 2.74912D+00 1.60989D+00 6.2557944404D+03 Calls = 47 x, f(x) = -1.39248D+00 5.81384D-01 2.71766D+00 1.64091D+00 6.1895143853D+03 Calls = 48 x, f(x) = -1.41440D+00 6.52712D-01 2.65289D+00 1.65631D+00 6.1525633179D+03 Calls = 49 x, f(x) = -1.40198D+00 6.93794D-01 2.54807D+00 1.65217D+00 6.1493877552D+03 Calls = 50 x, f(x) = -1.39996D+00 7.44546D-01 2.58489D+00 1.58618D+00 6.1682609307D+03 Calls = 51 x, f(x) = -1.42079D+00 6.56226D-01 2.52296D+00 1.64195D+00 6.1713359504D+03 Calls = 52 x, f(x) = -1.43117D+00 7.06725D-01 2.57626D+00 1.67837D+00 6.1431986019D+03 Calls = 53 x, f(x) = -1.49194D+00 7.29601D-01 2.63448D+00 1.72730D+00 6.1364990349D+03 Calls = 54 x, f(x) = -1.52567D+00 7.60105D-01 2.67681D+00 1.74264D+00 6.1365618853D+03 Calls = 55 x, f(x) = -1.52780D+00 7.05056D-01 2.64914D+00 1.70739D+00 6.1516516149D+03 Calls = 56 x, f(x) = -1.51209D+00 7.26497D-01 2.68005D+00 1.73008D+00 6.1359197898D+03 Calls = 57 x, f(x) = -1.47404D+00 7.51529D-01 2.69762D+00 1.74089D+00 6.1621447636D+03 Calls = 58 x, f(x) = -1.49969D+00 7.47622D-01 2.71492D+00 1.70393D+00 6.1432509036D+03 Calls = 59 x, f(x) = -1.52848D+00 6.81882D-01 2.67533D+00 1.74486D+00 6.1488581388D+03 Calls = 60 x, f(x) = -1.53190D+00 7.15266D-01 2.69623D+00 1.68861D+00 6.1495159729D+03 Calls = 61 x, f(x) = -1.50336D+00 7.01278D-01 2.72231D+00 1.73147D+00 6.1422650371D+03 Calls = 62 x, f(x) = -1.48366D+00 7.03817D-01 2.68164D+00 1.76435D+00 6.1480990585D+03 Calls = 63 x, f(x) = -1.56071D+00 7.29307D-01 2.66908D+00 1.73278D+00 6.1487721230D+03 Calls = 64 x, f(x) = -1.52575D+00 7.45288D-01 2.67288D+00 1.73617D+00 6.1352401012D+03 Calls = 65 x, f(x) = -1.54427D+00 7.42783D-01 2.66420D+00 1.78173D+00 6.1388189626D+03 Calls = 66 x, f(x) = -1.54040D+00 7.35536D-01 2.70739D+00 1.76777D+00 6.1378545755D+03 Calls = 67 x, f(x) = -1.51533D+00 7.69993D-01 2.65465D+00 1.69811D+00 6.1393835700D+03 Calls = 68 x, f(x) = -1.52888D+00 7.46707D-01 2.67633D+00 1.73794D+00 6.1352498521D+03 Calls = 69 x, f(x) = -1.52863D+00 7.46872D-01 2.66911D+00 1.73638D+00 6.1353421148D+03 Calls = 70 x, f(x) = -1.52299D+00 7.43988D-01 2.67327D+00 1.74012D+00 6.1353440335D+03 Calls = 71 x, f(x) = -1.52735D+00 7.40977D-01 2.67221D+00 1.73802D+00 6.1353550840D+03 Calls = 72 x, f(x) = -1.52802D+00 7.43467D-01 2.67543D+00 1.73301D+00 6.1353845659D+03 Calls = 73 x, f(x) = -1.52383D+00 7.46642D-01 2.67717D+00 1.73513D+00 6.1353265580D+03 Calls = 74 x, f(x) = -1.52618D+00 7.41669D-01 2.67099D+00 1.73332D+00 6.1354118271D+03 Calls = 75 x, f(x) = -1.52257D+00 7.44684D-01 2.66918D+00 1.73527D+00 6.1352501049D+03 Calls = 76 x, f(x) = -1.52756D+00 7.45034D-01 2.67199D+00 1.74074D+00 6.1352694767D+03 Calls = 77 x, f(x) = -1.52797D+00 7.48446D-01 2.67435D+00 1.73336D+00 6.1353074069D+03 Calls = 78 x, f(x) = -1.52514D+00 7.44744D-01 2.67296D+00 1.73643D+00 6.1352380912D+03 Calls = 79 x, f(x) = -1.52524D+00 7.44588D-01 2.67238D+00 1.73679D+00 6.1352389209D+03 Calls = 80 x, f(x) = -1.52450D+00 7.45047D-01 2.67290D+00 1.73642D+00 6.1352419348D+03 Calls = 81 x, f(x) = -1.52513D+00 7.45313D-01 2.67315D+00 1.73680D+00 6.1352406476D+03 Calls = 82 x, f(x) = -1.52583D+00 7.44641D-01 2.67294D+00 1.73655D+00 6.1352408884D+03 Calls = 83 x, f(x) = -1.52469D+00 7.44205D-01 2.67289D+00 1.73645D+00 6.1352387006D+03 Calls = 84 x, f(x) = -1.52499D+00 7.44331D-01 2.67350D+00 1.73652D+00 6.1352388739D+03 Calls = 85 x, f(x) = -1.52524D+00 7.44777D-01 2.67301D+00 1.73652D+00 6.1352380761D+03 Calls = 86 x, f(x) = -1.52527D+00 7.44767D-01 2.67307D+00 1.73645D+00 6.1352381197D+03 Calls = 87 x, f(x) = -1.52519D+00 7.44807D-01 2.67310D+00 1.73653D+00 6.1352381431D+03 Calls = 88 x, f(x) = -1.52529D+00 7.44818D-01 2.67300D+00 1.73660D+00 6.1352380857D+03 Calls = 89 x, f(x) = -1.52530D+00 7.44763D-01 2.67308D+00 1.73655D+00 6.1352380862D+03 Calls = 90 x, f(x) = -1.52527D+00 7.44688D-01 2.67301D+00 1.73655D+00 6.1352381291D+03 Calls = 91 x, f(x) = -1.52520D+00 7.44776D-01 2.67292D+00 1.73652D+00 6.1352380844D+03 Calls = 92 x, f(x) = -1.52525D+00 7.44853D-01 2.67300D+00 1.73646D+00 6.1352381047D+03 Calls = 93 x, f(x) = -1.52531D+00 7.44839D-01 2.67304D+00 1.73655D+00 6.1352380819D+03 Calls = 94 x, f(x) = -1.52518D+00 7.44750D-01 2.67302D+00 1.73660D+00 6.1352381326D+03 Calls = 95 x, f(x) = -1.52528D+00 7.44762D-01 2.67295D+00 1.73646D+00 6.1352381619D+03 Calls = 96 x, f(x) = -1.52520D+00 7.44711D-01 2.67308D+00 1.73651D+00 6.1352381042D+03 Calls = 97 x, f(x) = -1.52520D+00 7.44863D-01 2.67303D+00 1.73655D+00 6.1352381599D+03 Calls = 98 x, f(x) = -1.52533D+00 7.44761D-01 2.67299D+00 1.73652D+00 6.1352381526D+03 Calls = 99 x, f(x) = -1.52526D+00 7.44788D-01 2.67303D+00 1.73654D+00 6.1352380769D+03 At the return from DNEWUOA: Least value of minimisation function = 6.1352380761D+03 The corresponding parameter vector is: -1.52524D+00 7.44777D-01 2.67301D+00 1.73652D+00 NS, NU, NV, XV: 1 3 0 0 4 -1.53E+00 2 4 7.45E-01 2.67E+00 1.74E+00 TF, GS, GT: 0.00E+00 -1.53E+00 8.00E-01 5.00E+01 UV: 5.88E+01 2.11E+02 1.37E+02 Scale: 2.579E+00 [ = factor to place Iobs on same scale as Iprofile/100.] Beq: 135.66 [ = equivalent overall isotropic B factor on Fs.] B11 B22 B33 Delta-B tensor: -76.85 75.40 1.45 FINMAT: 1 3 0 0 4 Fisher information matrix: 1.214E+04 6.408E+03 6.767E+03 4.522E+03 2.059E+03 3.440E+03 5.899E+03 2.542E+03 1.627E+03 5.922E+03 Variance-covariance matrix: 4.631E-04 -2.342E-04 3.161E-04 -3.424E-04 8.329E-05 6.282E-04 -2.667E-04 7.467E-05 1.328E-04 3.659E-04 Correlation matrix: 1.000 -0.612 1.000 -0.635 0.187 1.000 -0.648 0.220 0.277 1.000 SU of overall scale : 0.0047 SUs of Baniso tensor : 1.40 1.98 1.51 SUs of delta-B tensor : 1.14 1.31 1.10 Note: the delta-B tensor is the overall anisotropy tensor on Fs after subtraction of Beq from its diagonal elements (so trace = 0). Eigenvalues (E) & eigenvectors of overall anisotropy (B) tensor on Fs: 58.81 1.0000 0.0000 0.0000 _a_* 211.05 0.0000 1.0000 0.0000 _b_* 137.11 0.0000 0.0000 1.0000 _c_* The eigenvalues and eigenvectors of the overall B tensor are the squares of the lengths and the directions of the principal axes of the ellipsoid that represents the tensor. Delta-B eigenvalues: -76.85 75.40 1.45 The delta-B eigenvalues are the eigenvalues of the overall anisotropy tensor after subtraction of Beq (so sum = 0). Angle & axis of rotation of diffraction-limit ellipsoid relative to anisotropy tensor: 0.00 0.0000 0.0000 1.0000 NQ, NQM: 20 20 ######################################################################################################################################################################################################## Mean -ln(likelihood) by d*^3 bin: Bin, d_min, #refls_used, -LL_used, #refls_iced, -LL_iced, I=ice-ring. 1 11.514 749 3.16 0 0.00 2 9.051 748 2.58 0 0.00 3 7.864 749 2.01 0 0.00 4 7.120 749 1.43 0 0.00 5 6.596 749 1.07 0 0.00 6 6.189 748 0.88 0 0.00 7 5.869 749 0.74 0 0.00 8 5.604 749 0.58 0 0.00 9 5.385 749 0.49 0 0.00 10 5.194 748 0.33 0 0.00 11 5.028 749 0.22 0 0.00 12 4.880 749 0.19 0 0.00 13 4.744 749 0.07 0 0.00 14 4.612 748 -0.04 0 0.00 15 4.492 749 -0.10 0 0.00 16 4.374 749 -0.27 0 0.00 17 4.256 749 -0.28 0 0.00 18 4.137 748 -0.44 0 0.00 19 4.014 749 -0.60 0 0.00 20 3.875 567 -0.71 182 -0.73 I Anisotropy ratio: 1.122 [ = (Emax - Emin) / Beq ] Fractional anisotropy: 0.510 [ = sqrt(1.5 Sum_i (E_i - Beq)^2 / Sum_i E_i^2) ] ######################################################################################################################################################################################################## Determination of expected intensity. ==================================== $TABLE: Mean I/J statistics: $GRAPHS: Mean I/J:0|0.0666x0| 2:2,5,6: $$ Bin d*mean^2 d_min Nref mean_I/J mean_I/J_smoothed $$ $$ 1 0.0039 11.514 749 1.752 1.634 2 0.0099 9.051 748 1.490 1.454 3 0.0142 7.864 749 1.174 1.189 4 0.0179 7.120 749 0.877 0.957 5 0.0214 6.596 749 0.766 0.832 6 0.0245 6.189 748 0.799 0.807 7 0.0276 5.869 749 0.842 0.819 8 0.0304 5.604 749 0.803 0.843 9 0.0332 5.385 749 0.883 0.887 10 0.0358 5.194 748 0.973 0.944 11 0.0383 5.028 749 0.950 1.011 12 0.0408 4.880 749 1.137 1.087 13 0.0432 4.744 749 1.152 1.148 14 0.0457 4.612 748 1.184 1.179 15 0.0483 4.492 749 1.213 1.186 16 0.0509 4.374 749 1.157 1.175 17 0.0537 4.256 749 1.181 1.141 18 0.0568 4.137 748 1.100 1.064 19 0.0602 4.014 749 0.922 0.961 20 0.0643 3.875 749 0.853 0.890 $$ Overall: 14975 1.060 $TABLE: ln(mean Iexp), ln(mean Iobs) and mean Z: $GRAPHS: ln(mean Iexp) & ln(mean Iobs):0|0.0642x 5.13| 7.50:2,6,7: : mean Z = mean Iobs/Iexp:0|0.0642x 0.769| 1.535:2,8,9,10: $$ Bin d*mean^2 d_min Nrefls mean_I/sd(I) ln(mean_Iexp) ln(mean_Iobs) mean_Zraw mean_Zsmooth mean_Zrenorm $$ $$ 1 0.0048 11.514 749 44.706 7.05 7.50 1.535 1.490 1.037 2 0.0100 9.051 748 42.741 6.75 7.12 1.465 1.378 1.033 3 0.0143 7.864 749 30.387 6.44 6.63 1.198 1.172 0.998 4 0.0180 7.120 749 19.598 6.12 5.99 0.869 0.957 0.953 5 0.0214 6.596 749 14.045 5.82 5.56 0.769 0.832 0.946 6 0.0246 6.189 748 11.334 5.64 5.42 0.800 0.806 0.972 7 0.0276 5.869 749 9.938 5.57 5.39 0.835 0.819 0.989 8 0.0304 5.604 749 8.545 5.55 5.34 0.807 0.843 0.990 9 0.0332 5.385 749 9.066 5.59 5.47 0.887 0.884 0.992 10 0.0358 5.194 748 8.869 5.65 5.60 0.951 0.936 0.993 11 0.0383 5.028 749 8.675 5.71 5.65 0.944 1.001 0.995 12 0.0408 4.880 749 8.974 5.76 5.88 1.130 1.077 1.005 13 0.0433 4.744 749 8.317 5.79 5.91 1.133 1.138 1.012 14 0.0457 4.612 748 7.829 5.80 5.97 1.185 1.173 1.012 15 0.0483 4.492 749 7.042 5.78 5.97 1.209 1.182 1.010 16 0.0509 4.374 749 5.661 5.73 5.88 1.153 1.172 1.012 17 0.0537 4.256 749 4.781 5.66 5.82 1.178 1.139 1.018 18 0.0568 4.137 748 3.527 5.56 5.66 1.102 1.064 1.009 19 0.0602 4.014 749 2.396 5.44 5.37 0.926 0.961 0.982 20 0.0642 3.875 749 1.619 5.29 5.13 0.849 0.889 0.961 $$ All data 14975 12.902 1.043 0.996 Chi^2, RMSD(Z) = 20.44 0.217 0.188 0.024 AM: redundancy 1.143928E+07 7.203040E+06 9.830965E+06 7.203040E+06 9.866177E+06 8.289128E+06 9.830965E+06 8.289128E+06 1.708484E+07 AMS: 2 1.143928E+07 0.000000E+00 0.000000E+00 0.000000E+00 9.866177E+06 8.289128E+06 0.000000E+00 8.289128E+06 1.708484E+07 AMS: 3 1.143928E+07 -2.401013E+06 3.276988E+06 -2.401013E+06 9.866177E+06 2.763043E+06 3.276988E+06 2.763043E+06 1.708484E+07 AMS: 4 1.143928E+07 0.000000E+00 0.000000E+00 0.000000E+00 9.866177E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.708484E+07 AM: 1.555639E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.241120E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.885107E+00 BM: 8.407059E+02 0.000000E+00 6.707320E+02 0.000000E+00 0.000000E+00 1.018759E+03 EVM: 1.241120E+00 -0.0000 1.0000 0.0000 1.555639E+00 1.0000 0.0000 0.0000 1.885107E+00 0.0000 0.0000 1.0000 EVM: 1.555639E+00 1.0000 0.0000 0.0000 1.241120E+00 -0.0000 1.0000 0.0000 1.885107E+00 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of redundancy anisotropy tensor: 1.56 1.0000 0.0000 0.0000 _a_* 1.24 0.0000 1.0000 0.0000 _b_* 1.89 0.0000 0.0000 1.0000 _c_* AM: mean I/sd(I) 2.884163E+07 1.251649E+07 1.765362E+07 1.251649E+07 1.269752E+07 1.084791E+07 1.765362E+07 1.084791E+07 2.373387E+07 AMS: 2 2.884163E+07 0.000000E+00 0.000000E+00 0.000000E+00 1.269752E+07 1.084791E+07 0.000000E+00 1.084791E+07 2.373387E+07 AMS: 3 2.884163E+07 -4.172162E+06 5.884540E+06 -4.172162E+06 1.269752E+07 3.615970E+06 5.884540E+06 3.615970E+06 2.373387E+07 AMS: 4 2.884163E+07 0.000000E+00 0.000000E+00 0.000000E+00 1.269752E+07 0.000000E+00 0.000000E+00 0.000000E+00 2.373387E+07 AM: 3.922201E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.597290E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.618748E+00 BM: 2.119655E+03 0.000000E+00 8.632154E+02 0.000000E+00 0.000000E+00 1.415236E+03 EVM: 1.597291E+00 -0.0000 1.0000 0.0000 2.618748E+00 0.0000 0.0000 1.0000 3.922201E+00 1.0000 0.0000 0.0000 EVM: 3.922201E+00 1.0000 0.0000 0.0000 1.597291E+00 -0.0000 1.0000 0.0000 2.618748E+00 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of mean I/sd(I) anisotropy tensor: 3.92 1.0000 0.0000 0.0000 _a_* 1.60 0.0000 1.0000 0.0000 _b_* 2.62 0.0000 0.0000 1.0000 _c_* AM: weighted CC_1/2 2.526158E+06 1.491997E+06 1.804746E+06 1.491997E+06 1.863671E+06 1.470779E+06 1.804746E+06 1.470779E+06 2.921014E+06 AMS: 2 2.526158E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.863671E+06 1.470779E+06 0.000000E+00 1.470779E+06 2.921014E+06 AMS: 3 2.526158E+06 -4.973322E+05 6.015819E+05 -4.973322E+05 1.863671E+06 4.902596E+05 6.015819E+05 4.902596E+05 2.921014E+06 AMS: 4 2.526158E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.863671E+06 0.000000E+00 0.000000E+00 0.000000E+00 2.921014E+06 AM: 3.435347E-01 0.000000E+00 0.000000E+00 0.000000E+00 2.344413E-01 0.000000E+00 0.000000E+00 0.000000E+00 3.222989E-01 BM: 1.856546E+02 0.000000E+00 1.266979E+02 0.000000E+00 0.000000E+00 1.741783E+02 EVM: 2.344413E-01 -0.0000 1.0000 0.0000 3.222989E-01 0.0000 0.0000 1.0000 3.435346E-01 1.0000 0.0000 0.0000 EVM: 3.435346E-01 1.0000 0.0000 0.0000 2.344413E-01 -0.0000 1.0000 0.0000 3.222989E-01 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of weighted CC_1/2 anisotropy tensor: 0.344 1.0000 0.0000 0.0000 _a_* 0.234 0.0000 1.0000 0.0000 _b_* 0.322 0.0000 0.0000 1.0000 _c_* AM: Z(weighted CC_1/2) 5.986480E+08 3.184696E+08 4.091758E+08 3.184696E+08 3.748408E+08 3.009468E+08 4.091758E+08 3.009468E+08 6.254059E+08 AMS: 2 5.986480E+08 0.000000E+00 0.000000E+00 0.000000E+00 3.748408E+08 3.009468E+08 0.000000E+00 3.009468E+08 6.254059E+08 AMS: 3 5.986480E+08 -1.061565E+08 1.363919E+08 -1.061565E+08 3.748408E+08 1.003156E+08 1.363919E+08 1.003156E+08 6.254059E+08 AMS: 4 5.986480E+08 0.000000E+00 0.000000E+00 0.000000E+00 3.748408E+08 0.000000E+00 0.000000E+00 0.000000E+00 6.254059E+08 AM: 8.141074E+01 0.000000E+00 0.000000E+00 0.000000E+00 4.715325E+01 0.000000E+00 0.000000E+00 0.000000E+00 6.900605E+01 BM: 4.399638E+04 0.000000E+00 2.548279E+04 0.000000E+00 0.000000E+00 3.729258E+04 EVM: 4.715325E+01 -0.0000 1.0000 0.0000 6.900605E+01 0.0000 0.0000 1.0000 8.141074E+01 1.0000 0.0000 0.0000 EVM: 8.141074E+01 1.0000 0.0000 0.0000 4.715325E+01 -0.0000 1.0000 0.0000 6.900605E+01 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of Z(weighted CC_1/2) anisotropy tensor: 81.41 1.0000 0.0000 0.0000 _a_* 47.15 0.0000 1.0000 0.0000 _b_* 69.01 0.0000 0.0000 1.0000 _c_* AM: mean K-L divergence 2.148328E+06 1.040973E+06 1.388100E+06 1.040973E+06 1.139668E+06 9.388136E+05 1.388100E+06 9.388136E+05 2.012933E+06 AMS: 2 2.148328E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.139668E+06 9.388136E+05 0.000000E+00 9.388136E+05 2.012933E+06 AMS: 3 2.148328E+06 -3.469910E+05 4.627000E+05 -3.469910E+05 1.139668E+06 3.129379E+05 4.627000E+05 3.129379E+05 2.012933E+06 AMS: 4 2.148328E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.139668E+06 0.000000E+00 0.000000E+00 0.000000E+00 2.012933E+06 AM: 2.921533E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.433650E-01 0.000000E+00 0.000000E+00 0.000000E+00 2.221030E-01 BM: 1.578869E+02 0.000000E+00 7.747802E+01 0.000000E+00 0.000000E+00 1.200300E+02 EVM: 1.433650E-01 -0.0000 1.0000 0.0000 2.221030E-01 0.0000 0.0000 1.0000 2.921533E-01 1.0000 0.0000 0.0000 EVM: 2.921533E-01 1.0000 0.0000 0.0000 1.433650E-01 -0.0000 1.0000 0.0000 2.221030E-01 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of mean K-L divergence anisotropy tensor: 0.292 1.0000 0.0000 0.0000 _a_* 0.143 0.0000 1.0000 0.0000 _b_* 0.222 0.0000 0.0000 1.0000 _c_* CPU time for loop: .21 secs., elapsed: .20 secs. FORMATTED UNKNOWN file opened on unit 7 Logical name: REDUND, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-redund-asym.mol2 FORMATTED UNKNOWN file opened on unit 8 Logical name: REDUND, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-redund-0qr.mol2 FORMATTED UNKNOWN file opened on unit 9 Logical name: REDUND, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-redund-p0r.mol2 FORMATTED UNKNOWN file opened on unit 10 Logical name: REDUND, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-redund-pq0.mol2 FORMATTED UNKNOWN file opened on unit 11 Logical name: ISMEAN, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-ismean-asym.mol2 FORMATTED UNKNOWN file opened on unit 12 Logical name: ISMEAN, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-ismean-0qr.mol2 FORMATTED UNKNOWN file opened on unit 13 Logical name: ISMEAN, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-ismean-p0r.mol2 FORMATTED UNKNOWN file opened on unit 14 Logical name: ISMEAN, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-ismean-pq0.mol2 FORMATTED UNKNOWN file opened on unit 15 Logical name: CCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-cchalf-asym.mol2 FORMATTED UNKNOWN file opened on unit 16 Logical name: CCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-cchalf-0qr.mol2 FORMATTED UNKNOWN file opened on unit 17 Logical name: CCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-cchalf-p0r.mol2 FORMATTED UNKNOWN file opened on unit 18 Logical name: CCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-cchalf-pq0.mol2 FORMATTED UNKNOWN file opened on unit 19 Logical name: ZCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-zchalf-asym.mol2 FORMATTED UNKNOWN file opened on unit 20 Logical name: ZCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-zchalf-0qr.mol2 FORMATTED UNKNOWN file opened on unit 21 Logical name: ZCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-zchalf-p0r.mol2 FORMATTED UNKNOWN file opened on unit 22 Logical name: ZCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-zchalf-pq0.mol2 FORMATTED UNKNOWN file opened on unit 23 Logical name: KLDIVE, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-kldive-asym.mol2 FORMATTED UNKNOWN file opened on unit 24 Logical name: KLDIVE, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-kldive-0qr.mol2 FORMATTED UNKNOWN file opened on unit 25 Logical name: KLDIVE, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-kldive-p0r.mol2 FORMATTED UNKNOWN file opened on unit 26 Logical name: KLDIVE, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-kldive-pq0.mol2 FORMATTED UNKNOWN file opened on unit 27 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-dwfact-asym.mol2 FORMATTED UNKNOWN file opened on unit 28 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-dwfact-0qr.mol2 FORMATTED UNKNOWN file opened on unit 29 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-dwfact-p0r.mol2 FORMATTED UNKNOWN file opened on unit 30 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-dwfact-pq0.mol2 FORMATTED UNKNOWN file opened on unit 3 Logical name: RLAXES, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-rlaxes.mol2 FORMATTED UNKNOWN file opened on unit 3 Logical name: RLAXES, Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso-rlaxes-pqr.mol2 NH: 7 1 8 8 0.8750 1.0625 N: 27869 N: 14975 N: 15724 N: 15713 UDSL, UDSM: 0.000322 0.131982 Ranges of redundancy, local mean I/sd(I), local weighted CC_1/2, local Z(weighted CC_1/2), local mean K-L divergence and D-W factor [= exp(-4 pi^2 s~Us)]: Redund ISmean CChalf ZChalf KLdive DWfact 0 Grey Unobservable* 1 Blue Observable* 2 Red|Pink:9 1 1.20 0.3000 30.00 0.548 0.0204 3 Orange 2 6.51 0.9503 201.26 0.921 0.0630 4 Yellow 3 16.48 0.9883 295.96 1.269 0.1604 5 Green 5 30.22 0.9936 337.50 1.576 0.3371 6 Cyan 6 45.51 0.9954 357.18 1.749 0.5845 7 Magenta 7 52.48 0.9960 366.50 2.277 0.8363 8 White 8 55.50 0.9964 371.96 2.770 0.9873 * Refer to GLOSSARY for explanation of terminology. The cut-off surface uses a different color scheme: Unmeasured points are blue (inside the fitted surface) or cyan (outside). Unobserved points are red (in) or green (out). Observed points are orange (in) or white (out). The fitted surface is magenta. 1. IM, IT, IR, IU, NR: 3 1 1 7 17832 1. IM, IT, IR, IU, NR: 4 1 1 11 17832 1. IM, IT, IR, IU, NR: 5 1 1 15 17832 1. IM, IT, IR, IU, NR: 6 1 1 19 17832 1. IM, IT, IR, IU, NR: 7 1 1 23 17832 1. IM, IT, IR, IU, NR: 9 1 1 27 17832 2. IM, IT, IR, IU, IC: 3 1 1 7 1 2. IM, IT, IR, IU, IC: 4 1 1 11 1 2. IM, IT, IR, IU, IC: 5 1 1 15 1 2. IM, IT, IR, IU, IC: 6 1 1 19 1 2. IM, IT, IR, IU, IC: 7 1 1 23 1 2. IM, IT, IR, IU, IC: 9 1 1 27 1 OMCDR: 116.648 0.000 0.000 0.000 121.283 -0.000 0.000 0.000 129.500 VC, SM: 1832091. 0.259 EVM: 3 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 3 1 1 116.648 116.648 3 1 2 0.000 116.648 3 1 3 0.000 116.648 3 2 1 0.000 0.000 3 2 2 121.283 121.283 3 2 3 0.000 121.283 3 3 1 0.000 0.000 3 3 2 0.000 0.000 3 3 3 129.500 129.500 VL, MHE: 0.0086 0.0082 0.0077 30 31 33 VM: 0.0086 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0077 EVM: 4 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 4 1 1 116.648 116.648 4 1 2 0.000 116.648 4 1 3 0.000 116.648 4 2 1 0.000 0.000 4 2 2 121.283 121.283 4 2 3 0.000 121.283 4 3 1 0.000 0.000 4 3 2 0.000 0.000 4 3 3 129.500 129.500 VL, MHE: 0.0086 0.0082 0.0077 30 31 33 VM: 0.0086 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0077 EVM: 5 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 5 1 1 116.648 116.648 5 1 2 0.000 116.648 5 1 3 0.000 116.648 5 2 1 0.000 0.000 5 2 2 121.283 121.283 5 2 3 0.000 121.283 5 3 1 0.000 0.000 5 3 2 0.000 0.000 5 3 3 129.500 129.500 VL, MHE: 0.0086 0.0082 0.0077 30 31 33 VM: 0.0086 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0077 EVM: 6 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 6 1 1 116.648 116.648 6 1 2 0.000 116.648 6 1 3 0.000 116.648 6 2 1 0.000 0.000 6 2 2 121.283 121.283 6 2 3 0.000 121.283 6 3 1 0.000 0.000 6 3 2 0.000 0.000 6 3 3 129.500 129.500 VL, MHE: 0.0086 0.0082 0.0077 30 31 33 VM: 0.0086 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0077 EVM: 7 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 7 1 1 116.648 116.648 7 1 2 0.000 116.648 7 1 3 0.000 116.648 7 2 1 0.000 0.000 7 2 2 121.283 121.283 7 2 3 0.000 121.283 7 3 1 0.000 0.000 7 3 2 0.000 0.000 7 3 3 129.500 129.500 VL, MHE: 0.0086 0.0082 0.0077 30 31 33 VM: 0.0086 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0077 EVM: 9 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 9 1 1 116.648 116.648 9 1 2 0.000 116.648 9 1 3 0.000 116.648 9 2 1 0.000 0.000 9 2 2 121.283 121.283 9 2 3 0.000 121.283 9 3 1 0.000 0.000 9 3 2 0.000 0.000 9 3 3 129.500 129.500 VL, MHE: 0.0086 0.0082 0.0077 30 31 33 VM: 0.0086 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0077 4. IM, IT, IR, IU, NR: 3 1 6 8 3300 6. IM, IT, IR, IU, IC: 3 1 6 8 1 4. IM, IT, IR, IU, NR: 3 1 7 9 3182 6. IM, IT, IR, IU, IC: 3 1 7 9 1 4. IM, IT, IR, IU, NR: 3 1 8 10 2978 6. IM, IT, IR, IU, IC: 3 1 8 10 0 4. IM, IT, IR, IU, NR: 4 1 6 12 3300 6. IM, IT, IR, IU, IC: 4 1 6 12 1 4. IM, IT, IR, IU, NR: 4 1 7 13 3182 6. IM, IT, IR, IU, IC: 4 1 7 13 1 4. IM, IT, IR, IU, NR: 4 1 8 14 2978 6. IM, IT, IR, IU, IC: 4 1 8 14 0 4. IM, IT, IR, IU, NR: 5 1 6 16 3300 6. IM, IT, IR, IU, IC: 5 1 6 16 1 4. IM, IT, IR, IU, NR: 5 1 7 17 3182 6. IM, IT, IR, IU, IC: 5 1 7 17 1 4. IM, IT, IR, IU, NR: 5 1 8 18 2978 6. IM, IT, IR, IU, IC: 5 1 8 18 0 4. IM, IT, IR, IU, NR: 6 1 6 20 3300 6. IM, IT, IR, IU, IC: 6 1 6 20 1 4. IM, IT, IR, IU, NR: 6 1 7 21 3182 6. IM, IT, IR, IU, IC: 6 1 7 21 1 4. IM, IT, IR, IU, NR: 6 1 8 22 2978 6. IM, IT, IR, IU, IC: 6 1 8 22 0 4. IM, IT, IR, IU, NR: 7 1 6 24 3300 6. IM, IT, IR, IU, IC: 7 1 6 24 1 4. IM, IT, IR, IU, NR: 7 1 7 25 3182 6. IM, IT, IR, IU, IC: 7 1 7 25 1 4. IM, IT, IR, IU, NR: 7 1 8 26 2978 6. IM, IT, IR, IU, IC: 7 1 8 26 0 4. IM, IT, IR, IU, NR: 9 1 6 28 3300 6. IM, IT, IR, IU, IC: 9 1 6 28 1 4. IM, IT, IR, IU, NR: 9 1 7 29 3182 6. IM, IT, IR, IU, IC: 9 1 7 29 1 4. IM, IT, IR, IU, NR: 9 1 8 30 2978 6. IM, IT, IR, IU, IC: 9 1 8 30 0 ######################################################################################################################################################################################################## IL KCR ATR ALR 1 1 H H 2 2 H K 3 3 H L 4 4 J IMEAN 5 5 Q SIGIMEAN 6 6 K I(+) 7 7 M SIGI(+) 8 8 K I(-) 9 9 M SIGI(-) 13 10 I N(+) 14 11 I N(-) IL MCR+ICN ICW N NCN ALW 4 17 0 12 1 Icorr 5 18 0 13 2 SIGIcorr ICN MCR+ICN ICW N NCN ALW 13 29 0 14 3 F 14 30 0 15 4 SIGF IL MCR+ICN NCN AL 13 38 5 N(+) 14 39 6 N(-) IL ATM ALM 1 H H 2 H K 3 H L 4 J IMEAN 5 Q SIGIMEAN 10 F F 11 Q SIGF ICN KCN ATW ALW 1 1 J IMEAN 2 2 Q SIGIMEAN 3 13 F F 4 14 Q SIGF 5 22 I N(+) 6 23 I N(-) NCN NCW KCN ATW ALW 7 18 -15 H H 8 19 -14 H K 9 20 -13 H L 10 21 27 F E 11 22 28 Q SIGE 12 23 29 I SA_flag NIA NFA NCN NCW 0 2 12 23 KCR: 12 13 0 0 0 0 0 0 0 0 0 0 14 15 0 0 0 0 0 0 0 10 11 0 0 0 16 17 18 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N+ICN KCN MCR+KCN ATW ALW 1 -15 1 H H 2 -14 2 H K 3 -13 3 H L 4 1 17 J IMEAN 5 2 18 Q SIGIMEAN 6 13 29 F F 7 14 30 Q SIGF 8 22 38 I N(+) 9 23 39 I N(-) 10 27 43 F E 11 28 44 Q SIGE 12 29 45 I SA_flag KCW: 4 5 0 0 0 0 0 0 0 0 0 0 6 7 0 0 0 0 0 0 0 8 9 0 0 0 10 11 12 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ######################################################################################################################################################################################################## Correction of reflections for Bayesian truncation and/or anisotropy. ==================================================================== Anisotropic S/N ratio: 19.36 [ = max_h | exp(4 pi^2 s~_h delta(B) s_h) - 1 | ] The 'anisotropic S/N ratio', unlike the 'anisotropy ratio' or the 'fractional anisotropy' shown above, in addition to the anisotropy of the B tensor, takes both the diffraction and the local mean I/sd(I) into account. WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso.mtz * Title: Run of STARANISO on: _HV7xxRWt9PT3HDO-SWS-iso-merged.mtz * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 XDSproject XDScrystal XDSdataset 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 0.96600 * Number of Columns = 12 * Number of Reflections = 15809 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN N(+) N(-) F SIGF E SIGE SA_flag * Column Types : H H H J Q I I F Q F Q I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 * Resolution Range : 0.00006 0.06659 ( 129.500 - 3.875 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 2 2 2' (number 16) (spacegroup is known) 1 1 H H index_h 2 2 H K index_k 3 3 H L index_l 4 4 J IMEAN intensity_meas 5 5 Q SIGIMEAN intensity_sigma 6 6 K I(+) pdbx_I_plus 7 7 M SIGI(+) pdbx_I_plus_sigma 8 8 K I(-) pdbx_I_minus 9 9 M SIGI(-) pdbx_I_minus_sigma echo 'H H index_h 6.0f\nK H index_k 6.0f\nL H index_l 6.0f\nIMEAN J intensity_meas 12.5e\nSIGIMEAN Q intensity_sigma 12.5e\nI(+) K pdbx_I_plus 12.5e\nSIGI(+) M pdbx_I_plus_sigma 12.5e\nI(-) K pdbx_I_minus 12.5e\nSIGI(-) M pdbx_I_minus_sigma 12.5e' |gemmi mtz2cif --no-comments --block=1_ISO-MERGED --spec=- _HV7xxRWt9PT3HDO-SWS-iso-merged.mtz _HV7xxRWt9PT3HDO-SWS-iso-merged.mmcif 1 1 H H index_h 2 2 H K index_k 3 3 H L index_l 4 4 J IMEAN intensity_meas 5 5 Q SIGIMEAN intensity_sigma 10 10 F F F_meas_au 11 11 Q SIGF F_meas_sigma_au echo 'H H index_h 6.0f\nK H index_k 6.0f\nL H index_l 6.0f\nIMEAN J intensity_meas 12.5e\nSIGIMEAN Q intensity_sigma 12.5e\nF F F_meas_au 12.5e\nSIGF Q F_meas_sigma_au 12.5e' |gemmi mtz2cif --no-comments --block=1_ANISO-CORR --spec=- _HV7xxRWt9PT3HDO-SWS-merged-aniso.mtz _HV7xxRWt9PT3HDO-SWS-merged-aniso.mmcif ######################################################################################################################################################################################################## Total no. of unique reflections to diffraction limit: 16405 No. of observed reflections input: 16405 No. of observed reflections after cut-off: 14975 ######################################################################################################################################################################################################## CPU time used: 4.23 secs., elapsed: 4.39 secs. staraniso: Normal termination. Times: User: 4.2s System: 0.1s Elapsed: 0:05 ############################################################### ############################################################### ############################################################### ### CCP4 7.0.077: MTZDUMP version 1.1 : ## ############################################################### User: unknown Run date: 17/ 3/2020 Run time: 18:23:17 Please reference: Collaborative Computational Project, Number 4. 2011. "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242. as well as any specific reference in the program write-up. List reflection: 0 OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso.mtz * Title: Run of STARANISO on: _HV7xxRWt9PT3HDO-SWS-iso-merged.mtz * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 XDSproject XDScrystal XDSdataset 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 0.96600 * Number of Columns = 12 * Number of Reflections = 15809 * Missing value set to NaN in input mtz file * HISTORY for current MTZ file : Created by STARANISO OpenMP version: 2.3.29 (16-Mar-2020) on Tue Mar 17 18:23:12 From AIMLESS, version 0.7.4, run on 17/ 3/2020 at 18:22:44 From POINTLESS, version 1.11.21, run on 17/ 3/2020 at 18:21:35 * Column Labels : H K L IMEAN SIGIMEAN N(+) N(-) F SIGF E SIGE SA_flag * Column Types : H H H J Q I I F Q F Q I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 * Resolution Range : 0.00006 0.06659 ( 129.500 - 3.875 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 2 2 2' (number 16) (spacegroup is known) OVERALL FILE STATISTICS for resolution range 0.000 - 0.067 ======================= Col Sort Min Max Num % Mean Mean Resolution Type Column num order Missing complete abs. Low High label 1 NONE 0 30 0 100.00 11.6 11.6 129.50 3.88 H H 2 NONE 0 25 0 100.00 10.0 10.0 129.50 3.88 H K 3 NONE 0 33 0 100.00 12.4 12.4 129.50 3.88 H L 4 NONE-1542.2132326.9 834 94.72 454.31 466.55 57.12 3.88 J IMEAN 5 NONE 2.1 3327.8 834 94.72 72.56 72.56 57.12 3.88 Q SIGIMEAN 6 NONE 0.0 4.0 834 94.72 2.58 2.58 57.12 3.88 I N(+) 7 NONE 0.0 5.0 834 94.72 2.70 2.70 57.12 3.88 I N(-) 8 NONE 1.0 360.7 834 94.72 16.98 16.98 57.12 3.88 F F 9 NONE 0.1 12.4 834 94.72 1.93 1.93 57.12 3.88 Q SIGF 10 NONE 0.0 7.2 834 94.72 0.88 0.88 57.12 3.88 F E 11 NONE 0.0 0.7 834 94.72 0.11 0.11 57.12 3.88 Q SIGE 12 DESC 1.0 3.0 0 100.00 2.89 2.89 129.50 3.88 I SA_flag No. of reflections used in FILE STATISTICS 15809 MTZDUMP: NO REFLECTIONS LISTED Times: User: 0.0s System: 0.0s Elapsed: 0:00