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-masked-merged.mtz RESOUT _HV7xxRWt9PT3HDO-SWS-aniso-merged.res BINOUT bins.txt RLAXES _HV7xxRWt9PT3HDO-SWS-aniso-merged-rlaxes ELLIPS _HV7xxRWt9PT3HDO-SWS-aniso-merged-ellips REDUND _HV7xxRWt9PT3HDO-SWS-aniso-merged-redund ISMEAN _HV7xxRWt9PT3HDO-SWS-aniso-merged-ismean CCHALF _HV7xxRWt9PT3HDO-SWS-aniso-merged-cchalf ZCHALF _HV7xxRWt9PT3HDO-SWS-aniso-merged-zchalf KLDIVE _HV7xxRWt9PT3HDO-SWS-aniso-merged-kldive DWFACT _HV7xxRWt9PT3HDO-SWS-aniso-merged-dwfact MFTNCS _HV7xxRWt9PT3HDO-SWS-aniso-merged-mftncs HKLOUT _HV7xxRWt9PT3HDO-SWS-aniso-merged.mtz MSKOUT _HV7xxRWt9PT3HDO-SWS-aniso-merged.msk Run on: Tue Mar 17 18:23:47 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-masked-merged.mtz 3 MSKIN 4 HKLOUT _HV7xxRWt9PT3HDO-SWS-aniso-merged.mtz 5 MSKOUT _HV7xxRWt9PT3HDO-SWS-aniso-merged.msk 6 RESOUT _HV7xxRWt9PT3HDO-SWS-aniso-merged.res 7 RLAXES _HV7xxRWt9PT3HDO-SWS-aniso-merged-rlaxes 8 XPCORR 9 LPCHIS 10 REDUND _HV7xxRWt9PT3HDO-SWS-aniso-merged-redund 11 ISMEAN _HV7xxRWt9PT3HDO-SWS-aniso-merged-ismean 12 CCHALF _HV7xxRWt9PT3HDO-SWS-aniso-merged-cchalf 13 ZCHALF _HV7xxRWt9PT3HDO-SWS-aniso-merged-zchalf 14 KLDIVE _HV7xxRWt9PT3HDO-SWS-aniso-merged-kldive 15 IJMEAN 16 DWFACT _HV7xxRWt9PT3HDO-SWS-aniso-merged-dwfact 17 MFTNCS _HV7xxRWt9PT3HDO-SWS-aniso-merged-mftncs 18 PPZOUT 19 PPDOUT 20 ELLIPS _HV7xxRWt9PT3HDO-SWS-aniso-merged-ellips 21 PPFOUT 22 BINOUT bins.txt 23 XPPLOT 24 PCHISQ FORMATTED UNKNOWN file opened on unit 2 Logical name: RESOUT, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged.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=f 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 = F 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-masked-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 = 2 * 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 2 unknown unknown unknown170320 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 13 * 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(-) IHALF1 IHALF2 * Column Types : H H H J Q K M K M I I J J * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 2 2 * 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 : 1 2 3 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 IL: 1 12 IL: 8 12 4 6 ALR: 16 IHALF2 IL: 1 13 IL: 8 13 4 6 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 3 unknown unknown unknown170320 2 116.648 121.283 129.500 90.00 90.00 90.00 0.00000 Ncols, IDcols: 13 0 0 0 1 1 1 1 1 1 1 1 2 2 KCR: 16 1 2 3 4 5 6 7 8 9 0 0 0 10 11 12 13 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(-) IHALF1 IHALF2 NOTE: Using Z(weighted CC_1/2) computed from Ihalf1/sd(Imean) & Ihalf2/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 8.429285E-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 13 13 4 5 2 F 14 6 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| 46:2,7,8: $$ Bin d*mean^2 d_min Nref(all) Nref(obs) Completeness mean_I/sd(I) mean_I/sd(I)_smoothed $$ $$ 1 0.0042 12.353 632 610 0.965 45.45 44.47 2 0.0086 9.821 570 569 0.998 43.93 41.65 3 0.0120 8.584 564 563 0.998 36.62 35.67 4 0.0150 7.801 558 558 1.000 27.22 27.93 5 0.0178 7.243 554 554 1.000 19.26 20.86 6 0.0203 6.817 538 538 1.000 14.74 15.84 7 0.0227 6.476 543 541 0.996 12.37 12.80 8 0.0250 6.195 548 547 0.998 10.59 11.04 9 0.0271 5.956 547 545 0.996 10.12 9.88 10 0.0292 5.751 538 536 0.996 8.58 9.03 11 0.0312 5.571 538 538 1.000 8.22 8.64 12 0.0332 5.412 538 537 0.998 8.90 8.69 13 0.0351 5.270 532 532 1.000 8.80 8.83 14 0.0369 5.141 540 539 0.998 8.99 8.88 15 0.0387 5.025 547 543 0.993 8.67 8.94 16 0.0405 4.918 530 530 1.000 9.41 8.91 17 0.0422 4.819 524 516 0.985 8.71 8.54 18 0.0439 4.729 538 536 0.996 7.54 8.03 19 0.0455 4.644 543 533 0.982 8.02 7.58 20 0.0472 4.565 531 516 0.972 7.02 6.98 21 0.0488 4.492 523 518 0.990 6.10 6.19 22 0.0503 4.423 538 510 0.948 5.44 5.37 23 0.0519 4.358 530 512 0.966 4.43 4.66 24 0.0534 4.296 523 492 0.941 4.05 4.11 25 0.0549 4.238 531 481 0.906 3.76 3.63 26 0.0564 4.183 527 467 0.886 3.09 3.09 27 0.0579 4.131 555 465 0.838 2.37 2.57 28 0.0593 4.081 522 416 0.797 2.13 2.18 29 0.0607 4.034 508 399 0.785 1.90 1.89 30 0.0622 3.989 552 380 0.688 1.59 1.62 31 0.0636 3.945 519 357 0.688 1.31 1.39 32 0.0649 3.904 531 331 0.623 1.19 1.21 33 0.0663 3.864 520 196 0.377 0.95 1.08 $$ Overall: 17832 16405 0.920 11.73 ######################################################################################################################################################################################################## Determination of anisotropic diffraction cut-off from local mean I/sd(I) threshold (TISM). ========================================================================================== 1 2 24 12 2 4.563 5.59 785 1.11 2 6 24 11 2 4.517 5.87 859 0.99 CPU time for loop: .22 secs., elapsed: .22 secs. NOTE: No. of rejected reflections with I > 5*sd(I) = 2 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-aniso-merged-cchalf.out, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-cchalf.out CPU time for loop: .77 secs., elapsed: .77 secs. Npoints-2: 9898 Npoints-2: 0 Overall bin & diffraction range: 33 33 34.00 57.119 3.864 $TABLE: Mean I/sd(I) statistics after cut-off: $GRAPHS: Mean I/sd(I):0|0.0670x0| 46:2,7,8: $$ Bin d*mean^2 d_min Nref(all) Nref(obs) Completeness mean_I/sd(I) mean_I/sd(I)_smoothed $$ $$ 1 0.0042 12.353 632 610 0.965 45.45 44.47 2 0.0086 9.821 570 569 0.998 43.93 41.65 3 0.0120 8.584 564 563 0.998 36.62 35.67 4 0.0150 7.801 558 558 1.000 27.22 27.93 5 0.0178 7.243 554 554 1.000 19.26 20.86 6 0.0203 6.817 538 538 1.000 14.74 15.84 7 0.0227 6.476 543 541 0.996 12.37 12.80 8 0.0250 6.195 548 547 0.998 10.59 11.04 9 0.0271 5.956 547 545 0.996 10.12 9.88 10 0.0292 5.751 538 536 0.996 8.58 9.03 11 0.0312 5.571 538 538 1.000 8.22 8.64 12 0.0332 5.412 538 537 0.998 8.90 8.69 13 0.0351 5.270 532 532 1.000 8.80 8.83 14 0.0369 5.141 540 539 0.998 8.99 8.88 15 0.0387 5.025 547 543 0.993 8.67 8.95 16 0.0405 4.918 530 530 1.000 9.41 8.94 17 0.0422 4.819 524 508 0.969 8.83 8.60 18 0.0439 4.729 538 536 0.996 7.54 8.14 19 0.0455 4.644 543 522 0.961 8.18 7.82 20 0.0472 4.565 531 474 0.893 7.55 7.43 21 0.0488 4.492 523 466 0.891 6.65 6.81 22 0.0503 4.423 538 433 0.805 6.28 6.09 23 0.0519 4.358 530 434 0.819 5.10 5.43 24 0.0534 4.296 523 401 0.767 4.84 4.94 25 0.0549 4.238 531 371 0.699 4.76 4.51 26 0.0564 4.183 527 354 0.672 3.92 3.91 27 0.0579 4.131 555 353 0.636 2.98 3.28 28 0.0593 4.081 522 301 0.577 2.79 2.81 29 0.0607 4.034 508 298 0.587 2.46 2.46 30 0.0622 3.989 552 268 0.486 2.07 2.11 31 0.0636 3.945 519 248 0.478 1.67 1.83 32 0.0649 3.904 531 236 0.444 1.64 1.64 33 0.0663 3.864 520 126 0.242 1.41 1.53 $$ Overall: 17832 15109 0.847 12.70 NRO, NSP1, NSP2: 15109 942 2084 ######################################################################################################################################################################################################## Determination of best-fit ellipsoid to the anisotropic cut-off surface. ======================================================================= ISP: 2084 0.240 0.223 0.239 0.360 0.334 0.359 85.63 79 0 0.270 0.234 0.258 4.35 radii, F: 0.270 0.234 0.258 4.35 NSP2, N, NSP: 2084 0 2084 Ellipsoid definition: 0.2703 0.2339 0.2576 Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 3.700 1.0000 0.0000 0.0000 _a_* 4.275 0.0000 1.0000 0.0000 _b_* 3.882 0.0000 0.0000 1.0000 _c_* GoF to ellipsoid (d*): 0.0457 Fraction of surface points fitted: 100.0% ( 2084 / 2084) Number of unobserved reflections inside ellipsoid: 628 Number of observed reflections inside ellipsoid: 14916 Number of observed reflections outside ellipsoid: 193 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: 3.864 at reflection 16 22 16 in direction 0.507 _a_* + 0.697 _b_* + 0.507 _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: 92.1% ( 15109 / 16405) Fraction of cut-off surface above threshold: 66.9% ( 630 / 942) 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): 5.9% ( 60 / 1021) FORMATTED UNKNOWN file opened on unit 4 Logical name: ELLIPS, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-ellips.mol2 RLF: 259.00 NRO, NQ, FQ: 15109 20 0.001324 ######################################################################################################################################################################################################## 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|0.0670x 595| 2062:2,4,5,9,13,14,16: : Completeness:0|0.0670x0|1:2,6,10,15,17: : Mean I/sd(I):0|0.0670x0| 45.25:2,7,11: : log(Mean I/sd(I)):0|0.0670x 0.104| 1.656:2,8,12: $$ Bin d*mean^2 d_min Nposs_sph Nmeas_sph Cmeas_sph meas_sph log(meas)_sph Nobs_sph Cobs_sph obs_sph log(obs)_sph Nposs_ell Nmeas_ell Cmeas_ell Nobs_ell Cobs_ell $$ $$ 1 0.0039 11.488 768 755 0.983 45.25 1.656 755 0.983 45.25 1.656 768 755 0.983 755 0.983 2 0.0099 9.033 756 756 1.000 42.31 1.626 756 1.000 42.31 1.626 756 756 1.000 756 1.000 3 0.0143 7.841 756 755 0.999 28.71 1.458 755 0.999 28.71 1.458 756 755 0.999 755 0.999 4 0.0181 7.093 756 756 1.000 18.72 1.272 756 1.000 18.72 1.272 756 756 1.000 756 1.000 5 0.0215 6.570 756 755 0.999 13.15 1.119 755 0.999 13.15 1.119 756 755 0.999 755 0.999 6 0.0247 6.172 758 756 0.997 10.95 1.039 756 0.997 10.95 1.039 758 756 0.997 756 0.997 7 0.0277 5.850 758 755 0.996 9.51 0.978 755 0.996 9.51 0.978 758 755 0.996 755 0.996 8 0.0306 5.587 757 756 0.999 8.45 0.927 756 0.999 8.45 0.927 757 756 0.999 756 0.999 9 0.0334 5.369 756 755 0.999 8.87 0.948 755 0.999 8.87 0.948 756 755 0.999 755 0.999 10 0.0360 5.179 756 755 0.999 8.85 0.947 755 0.999 8.85 0.947 756 755 0.999 755 0.999 11 0.0385 5.012 760 756 0.995 8.55 0.932 756 0.995 8.55 0.932 760 756 0.995 756 0.995 12 0.0410 4.863 756 755 0.999 9.19 0.963 755 0.999 9.19 0.963 756 755 0.999 755 0.999 13 0.0435 4.729 773 764 0.988 8.02 0.904 756 0.978 8.10 0.909 773 764 0.988 756 0.978 14 0.0459 4.604 808 787 0.974 7.71 0.887 755 0.934 8.01 0.903 808 787 0.974 755 0.934 15 0.0484 4.485 847 837 0.988 6.36 0.803 756 0.893 6.92 0.840 847 837 0.988 756 0.893 16 0.0511 4.367 932 889 0.954 4.96 0.695 755 0.810 5.69 0.755 932 889 0.954 755 0.810 17 0.0539 4.253 1014 945 0.932 4.00 0.602 756 0.746 4.88 0.689 1012 943 0.932 756 0.747 18 0.0569 4.136 1149 994 0.865 2.82 0.451 755 0.657 3.57 0.553 1031 894 0.867 753 0.730 19 0.0603 4.011 1351 1039 0.769 1.92 0.284 756 0.560 2.51 0.400 996 770 0.773 725 0.728 20 0.0646 3.864 1865 1085 0.582 1.27 0.104 755 0.405 1.71 0.233 951 595 0.626 595 0.626 $$ All data 17832 16405 0.920 11.73 1.069 15109 0.847 12.86 1.109 16443 15544 0.945 14916 0.907 FORMATTED UNKNOWN file opened on unit 4 Logical name: BINOUT, Filename: bins.txt ######################################################################################################################################################################################################## Write reflection mask. ====================== Logical Name: MSKOUT Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged.msk File name for output map file on unit 1 : _HV7xxRWt9PT3HDO-SWS-aniso-merged.msk logical name MSKOUT ######################################################################################################################################################################################################## Npoints-3: 3578 Npoints-3: 0 No. of reflections in ice rings omitted from anisotropy optimization: 186 / 13676 ######################################################################################################################################################################################################## 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 14.93 14.93 14.93 Calls = 1 x, f(x) = 0.00000D+00 1.89080D-01 1.1266043145D+04 Calls = 2 x, f(x) = 0.00000D+00 1.89080D-01 1.1266043145D+04 Calls = 3 x, f(x) = 5.00000D-02 1.89080D-01 1.1175324131D+04 Calls = 4 x, f(x) = 0.00000D+00 2.39080D-01 1.0930724217D+04 Calls = 5 x, f(x) = -5.00000D-02 1.89080D-01 1.1383201555D+04 Calls = 6 x, f(x) = 0.00000D+00 1.39080D-01 1.1643127277D+04 Calls = 7 x, f(x) = 5.00000D-02 2.39080D-01 1.0871225544D+04 Calls = 8 x, f(x) = 5.80633D-02 2.88425D-01 1.0616325790D+04 Calls = 9 x, f(x) = 3.42054D-02 3.85538D-01 1.0251343610D+04 Calls = 10 x, f(x) = -9.45031D-02 5.38620D-01 9.7790279340D+03 Calls = 11 x, f(x) = -4.18186D-01 7.73629D-01 9.1026397397D+03 Calls = 12 x, f(x) = -1.07330D+00 1.23278D+00 8.5824779579D+03 Calls = 13 x, f(x) = -1.05655D+00 1.21295D+00 8.5693948476D+03 Calls = 14 x, f(x) = -1.11058D+00 1.18689D+00 8.5286413439D+03 Calls = 15 x, f(x) = -1.13828D+00 1.14526D+00 8.5978783421D+03 Calls = 16 x, f(x) = -1.16045D+00 1.19053D+00 8.5440277090D+03 Calls = 17 x, f(x) = -1.14879D+00 1.21914D+00 8.5227457933D+03 Calls = 18 x, f(x) = -1.23284D+00 1.27332D+00 8.5239239288D+03 Calls = 19 x, f(x) = -1.19358D+00 1.24136D+00 8.5222887570D+03 Calls = 20 x, f(x) = -1.23244D+00 1.20991D+00 8.5791018356D+03 Calls = 21 x, f(x) = -1.17512D+00 1.28783D+00 8.5643924883D+03 Calls = 22 x, f(x) = -1.18158D+00 1.23973D+00 8.5216298302D+03 Calls = 23 x, f(x) = -1.17842D+00 1.23783D+00 8.5216492382D+03 Calls = 24 x, f(x) = -1.17787D+00 1.24308D+00 8.5220110500D+03 Calls = 25 x, f(x) = -1.18307D+00 1.23495D+00 8.5222562312D+03 Calls = 26 x, f(x) = -1.18332D+00 1.24441D+00 8.5217590594D+03 Calls = 27 x, f(x) = -1.18658D+00 1.23962D+00 8.5218479003D+03 Calls = 28 x, f(x) = -1.18324D+00 1.24140D+00 8.5216194323D+03 Calls = 29 x, f(x) = -1.18384D+00 1.24178D+00 8.5216197718D+03 Calls = 30 x, f(x) = -1.18263D+00 1.24174D+00 8.5216275509D+03 Calls = 31 x, f(x) = -1.18376D+00 1.24091D+00 8.5216295284D+03 Calls = 32 x, f(x) = -1.18321D+00 1.24210D+00 8.5216276534D+03 Calls = 33 x, f(x) = -1.18285D+00 1.24081D+00 8.5216217144D+03 Calls = 34 x, f(x) = -1.18315D+00 1.24143D+00 8.5216195461D+03 Calls = 35 x, f(x) = -1.18325D+00 1.24150D+00 8.5216195731D+03 Calls = 36 x, f(x) = -1.18334D+00 1.24142D+00 8.5216194753D+03 Calls = 37 x, f(x) = -1.18320D+00 1.24131D+00 8.5216195134D+03 Calls = 38 x, f(x) = -1.18330D+00 1.24132D+00 8.5216196548D+03 Calls = 39 x, f(x) = -1.18324D+00 1.24140D+00 8.5216194401D+03 At the return from DNEWUOA: Least value of minimisation function = 8.5216194323D+03 The corresponding parameter vector is: -1.18324D+00 1.24140D+00 NS, NU, NV, XV: 1 1 0 0 2 -1.18E+00 2 2 1.24E+00 TF, GS, GT: 0.00E+00 -1.18E+00 8.00E-01 5.00E+01 UV: 9.80E+01 9.80E+01 9.80E+01 Scale: 3.634E+00 [ = factor to place Iobs on same scale as Iprofile/100.] Beq: 98.02 [ = equivalent overall isotropic B factor on Fs.] FINMAT: 1 1 0 0 2 Fisher information matrix: 1.277E+04 1.771E+04 3.050E+04 Variance-covariance matrix: 4.016E-04 -2.332E-04 1.682E-04 Correlation matrix: 1.000 -0.897 1.000 SU of overall scale : 0.0061 SU of Beq : 1.02 ######################################################################################################################################################################################################## 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: 3.634E+00 14.93 14.93 14.93 Calls = 1 x, f(x) = -1.18324D+00 1.89080D-01 1.89080D-01 1.89080D-01 1.8921682752D+04 Calls = 2 x, f(x) = -1.18324D+00 1.89080D-01 1.89080D-01 1.89080D-01 1.8921682752D+04 Calls = 3 x, f(x) = -1.13324D+00 1.89080D-01 1.89080D-01 1.89080D-01 1.8453496138D+04 Calls = 4 x, f(x) = -1.18324D+00 2.39080D-01 1.89080D-01 1.89080D-01 1.8661240418D+04 Calls = 5 x, f(x) = -1.18324D+00 1.89080D-01 2.39080D-01 1.89080D-01 1.8702982394D+04 Calls = 6 x, f(x) = -1.18324D+00 1.89080D-01 1.89080D-01 2.39080D-01 1.8637960150D+04 Calls = 7 x, f(x) = -1.23324D+00 1.89080D-01 1.89080D-01 1.89080D-01 1.9398030322D+04 Calls = 8 x, f(x) = -1.18324D+00 1.39080D-01 1.89080D-01 1.89080D-01 1.9187030741D+04 Calls = 9 x, f(x) = -1.18324D+00 1.89080D-01 1.39080D-01 1.89080D-01 1.9141336763D+04 Calls = 10 x, f(x) = -1.18324D+00 1.89080D-01 1.89080D-01 1.39080D-01 1.9207505035D+04 Calls = 11 x, f(x) = -1.13324D+00 2.39080D-01 1.89080D-01 1.89080D-01 1.8197804880D+04 Calls = 12 x, f(x) = -1.18324D+00 2.39080D-01 2.39080D-01 1.89080D-01 1.8443379855D+04 Calls = 13 x, f(x) = -1.18324D+00 1.89080D-01 2.39080D-01 2.39080D-01 1.8419758511D+04 Calls = 14 x, f(x) = -1.13324D+00 1.89080D-01 1.89080D-01 2.39080D-01 1.8172675624D+04 Calls = 15 x, f(x) = -1.13324D+00 1.89080D-01 2.39080D-01 1.89080D-01 1.8236681855D+04 Calls = 16 x, f(x) = -1.18324D+00 2.39080D-01 1.89080D-01 2.39080D-01 1.8378770075D+04 Calls = 17 x, f(x) = -1.09696D+00 2.09289D-01 2.06134D-01 2.61089D-01 1.7543645053D+04 Calls = 18 x, f(x) = -1.02465D+00 2.49530D-01 2.40582D-01 3.05415D-01 1.6326621752D+04 Calls = 19 x, f(x) = -8.81953D-01 3.29527D-01 3.11145D-01 3.96296D-01 1.4082240752D+04 Calls = 20 x, f(x) = -6.62901D-01 4.83201D-01 4.76351D-01 6.43496D-01 1.0613763761D+04 Calls = 21 x, f(x) = 1.71063D-02 2.07531D-01 2.78283D-01 8.93228D-01 9.7433162882D+03 Calls = 22 x, f(x) = 4.71188D-02 9.25232D-02 3.47925D-01 8.58568D-01 9.6354771174D+03 Calls = 23 x, f(x) = 1.78712D-01 3.19685D-01 6.45832D-01 8.10271D-01 1.0078098976D+04 Calls = 24 x, f(x) = 7.37388D-02 5.98641D-02 2.62585D-01 8.27879D-01 9.8623615161D+03 Calls = 25 x, f(x) = 1.64844D-01 1.55852D-01 3.62215D-01 7.10494D-01 9.9319998484D+03 Calls = 26 x, f(x) = 2.97684D-02 5.22789D-02 3.62744D-01 8.77536D-01 9.5852152291D+03 Calls = 27 x, f(x) = 3.89263D-02 3.34414D-02 3.48364D-01 9.74254D-01 9.6228097211D+03 Calls = 28 x, f(x) = 2.87520D-02 5.91804D-02 4.11267D-01 8.87377D-01 9.4828044576D+03 Calls = 29 x, f(x) = 5.45421D-02 2.65926D-02 4.37364D-01 8.96960D-01 9.4809445278D+03 Calls = 30 x, f(x) = 7.56738D-02 2.53969D-02 4.58219D-01 8.56747D-01 9.4864166493D+03 Calls = 31 x, f(x) = 2.87462D-02 4.71922D-02 4.69563D-01 9.16285D-01 9.3721691633D+03 Calls = 32 x, f(x) = -1.39503D-02 9.49029D-02 5.11119D-01 9.80890D-01 9.2209961571D+03 Calls = 33 x, f(x) = -7.82556D-02 9.40627D-02 5.87562D-01 9.85430D-01 8.9791223868D+03 Calls = 34 x, f(x) = -1.83566D-01 9.50663D-02 7.57331D-01 9.94760D-01 8.5687297442D+03 Calls = 35 x, f(x) = -3.49345D-01 7.10632D-02 1.07262D+00 1.17514D+00 7.9173965330D+03 Calls = 36 x, f(x) = -7.35553D-01 6.29851D-02 1.67632D+00 1.53055D+00 7.0997005329D+03 Calls = 37 x, f(x) = -9.49147D-01 -2.92802D-02 2.20309D+00 1.79191D+00 7.0784592641D+03 Calls = 38 x, f(x) = -6.00501D-01 -1.98568D-02 2.76218D+00 1.33828D+00 8.1155280136D+03 Calls = 39 x, f(x) = -8.67014D-01 1.23794D-01 2.22677D+00 1.88815D+00 7.3648941717D+03 Calls = 40 x, f(x) = -1.16825D+00 2.29585D-01 2.00936D+00 1.87823D+00 6.8368403466D+03 Calls = 41 x, f(x) = -1.08536D+00 1.36370D-01 2.24204D+00 1.57523D+00 6.6387498494D+03 Calls = 42 x, f(x) = -1.09462D+00 -1.29986D-01 2.79275D+00 1.05395D+00 7.9626943680D+03 Calls = 43 x, f(x) = -1.05075D+00 1.90444D-01 2.31714D+00 1.40025D+00 6.5609340684D+03 Calls = 44 x, f(x) = -9.64231D-01 2.34303D-01 2.52200D+00 1.06839D+00 6.8164418838D+03 Calls = 45 x, f(x) = -1.01713D+00 2.80316D-01 2.34026D+00 1.41902D+00 6.3719607417D+03 Calls = 46 x, f(x) = -1.06858D+00 4.72208D-01 2.36540D+00 1.43562D+00 6.2099702641D+03 Calls = 47 x, f(x) = -1.12353D+00 6.28344D-01 2.33939D+00 1.54654D+00 6.1997179013D+03 Calls = 48 x, f(x) = -1.09062D+00 6.47762D-01 2.30967D+00 1.53312D+00 6.2588686654D+03 Calls = 49 x, f(x) = -1.18343D+00 5.97522D-01 2.41394D+00 1.54631D+00 6.1244780985D+03 Calls = 50 x, f(x) = -1.20727D+00 5.95012D-01 2.61329D+00 1.53843D+00 6.1762310768D+03 Calls = 51 x, f(x) = -1.15598D+00 6.26077D-01 2.43933D+00 1.52869D+00 6.1716204978D+03 Calls = 52 x, f(x) = -1.26041D+00 6.55123D-01 2.42622D+00 1.51987D+00 6.0940342105D+03 Calls = 53 x, f(x) = -1.31020D+00 6.71420D-01 2.49774D+00 1.56714D+00 6.0671966063D+03 Calls = 54 x, f(x) = -1.40555D+00 7.31672D-01 2.61979D+00 1.58218D+00 6.0576992724D+03 Calls = 55 x, f(x) = -1.39271D+00 7.03411D-01 2.59576D+00 1.59471D+00 6.0494198110D+03 Calls = 56 x, f(x) = -1.42614D+00 6.44200D-01 2.65321D+00 1.60072D+00 6.0630135411D+03 Calls = 57 x, f(x) = -1.43519D+00 7.00953D-01 2.57258D+00 1.58237D+00 6.0656039640D+03 Calls = 58 x, f(x) = -1.41921D+00 7.03186D-01 2.58374D+00 1.63537D+00 6.0370652640D+03 Calls = 59 x, f(x) = -1.47860D+00 7.31786D-01 2.60145D+00 1.70845D+00 6.0270986358D+03 Calls = 60 x, f(x) = -1.52056D+00 7.48757D-01 2.63839D+00 1.73190D+00 6.0256255735D+03 Calls = 61 x, f(x) = -1.49278D+00 7.33109D-01 2.65845D+00 1.76478D+00 6.0368413857D+03 Calls = 62 x, f(x) = -1.55145D+00 7.12476D-01 2.62337D+00 1.72992D+00 6.0498921383D+03 Calls = 63 x, f(x) = -1.49882D+00 7.92855D-01 2.62934D+00 1.73282D+00 6.0399075060D+03 Calls = 64 x, f(x) = -1.49690D+00 7.76210D-01 2.67185D+00 1.74009D+00 6.0432199727D+03 Calls = 65 x, f(x) = -1.55431D+00 7.35044D-01 2.65490D+00 1.70189D+00 6.0444665156D+03 Calls = 66 x, f(x) = -1.50356D+00 7.45664D-01 2.62458D+00 1.77674D+00 6.0351908448D+03 Calls = 67 x, f(x) = -1.55590D+00 7.72509D-01 2.61743D+00 1.71615D+00 6.0390771416D+03 Calls = 68 x, f(x) = -1.53076D+00 7.31935D-01 2.68393D+00 1.73810D+00 6.0266006499D+03 Calls = 69 x, f(x) = -1.51546D+00 7.41569D-01 2.64941D+00 1.72950D+00 6.0252872352D+03 Calls = 70 x, f(x) = -1.51095D+00 7.42518D-01 2.64996D+00 1.73136D+00 6.0254879309D+03 Calls = 71 x, f(x) = -1.51404D+00 7.42271D-01 2.64896D+00 1.72478D+00 6.0253375790D+03 Calls = 72 x, f(x) = -1.51470D+00 7.37150D-01 2.64908D+00 1.72732D+00 6.0254045852D+03 Calls = 73 x, f(x) = -1.51877D+00 7.43087D-01 2.65062D+00 1.73271D+00 6.0252913124D+03 Calls = 74 x, f(x) = -1.51693D+00 7.42629D-01 2.65083D+00 1.73061D+00 6.0252819626D+03 Calls = 75 x, f(x) = -1.51935D+00 7.46332D-01 2.65237D+00 1.72886D+00 6.0253154075D+03 Calls = 76 x, f(x) = -1.51856D+00 7.37963D-01 2.65158D+00 1.73050D+00 6.0254305884D+03 Calls = 77 x, f(x) = -1.51845D+00 7.43347D-01 2.65301D+00 1.73103D+00 6.0252840497D+03 Calls = 78 x, f(x) = -1.51602D+00 7.43025D-01 2.64820D+00 1.73475D+00 6.0253494616D+03 Calls = 79 x, f(x) = -1.52078D+00 7.41663D-01 2.65155D+00 1.72766D+00 6.0254990477D+03 Calls = 80 x, f(x) = -1.51468D+00 7.46141D-01 2.65339D+00 1.73163D+00 6.0254819858D+03 Calls = 81 x, f(x) = -1.51504D+00 7.40570D-01 2.65301D+00 1.73413D+00 6.0253801297D+03 Calls = 82 x, f(x) = -1.51452D+00 7.43102D-01 2.65432D+00 1.72802D+00 6.0253457277D+03 Calls = 83 x, f(x) = -1.51791D+00 7.45755D-01 2.64705D+00 1.73040D+00 6.0253175668D+03 Calls = 84 x, f(x) = -1.51732D+00 7.43117D-01 2.65123D+00 1.73082D+00 6.0252814419D+03 Calls = 85 x, f(x) = -1.51744D+00 7.43605D-01 2.65150D+00 1.73124D+00 6.0252831910D+03 Calls = 86 x, f(x) = -1.51699D+00 7.43457D-01 2.65108D+00 1.73032D+00 6.0252824217D+03 Calls = 87 x, f(x) = -1.51665D+00 7.43122D-01 2.65112D+00 1.73101D+00 6.0252846977D+03 Calls = 88 x, f(x) = -1.51731D+00 7.43050D-01 2.65130D+00 1.73082D+00 6.0252814563D+03 Calls = 89 x, f(x) = -1.51727D+00 7.43106D-01 2.65118D+00 1.73090D+00 6.0252814774D+03 Calls = 90 x, f(x) = -1.51730D+00 7.43206D-01 2.65119D+00 1.73084D+00 6.0252814803D+03 Calls = 91 x, f(x) = -1.51740D+00 7.43063D-01 2.65123D+00 1.73085D+00 6.0252814998D+03 Calls = 92 x, f(x) = -1.51737D+00 7.43139D-01 2.65115D+00 1.73079D+00 6.0252814888D+03 Calls = 93 x, f(x) = -1.51735D+00 7.43067D-01 2.65124D+00 1.73074D+00 6.0252815084D+03 Calls = 94 x, f(x) = -1.51725D+00 7.43170D-01 2.65127D+00 1.73083D+00 6.0252815289D+03 Calls = 95 x, f(x) = -1.51737D+00 7.43188D-01 2.65126D+00 1.73078D+00 6.0252814601D+03 Calls = 96 x, f(x) = -1.51738D+00 7.43150D-01 2.65119D+00 1.73088D+00 6.0252814559D+03 Calls = 97 x, f(x) = -1.51732D+00 7.43121D-01 2.65122D+00 1.73083D+00 6.0252814409D+03 At the return from DNEWUOA: Least value of minimisation function = 6.0252814409D+03 The corresponding parameter vector is: -1.51732D+00 7.43121D-01 2.65122D+00 1.73083D+00 NS, NU, NV, XV: 1 3 0 0 4 -1.52E+00 2 4 7.43E-01 2.65E+00 1.73E+00 TF, GS, GT: 0.00E+00 -1.52E+00 8.00E-01 5.00E+01 UV: 5.87E+01 2.09E+02 1.37E+02 Scale: 2.602E+00 [ = factor to place Iobs on same scale as Iprofile/100.] Beq: 134.89 [ = equivalent overall isotropic B factor on Fs.] B11 B22 B33 Delta-B tensor: -76.21 74.44 1.77 FINMAT: 1 3 0 0 4 Fisher information matrix: 1.230E+04 6.456E+03 6.807E+03 4.688E+03 2.098E+03 3.666E+03 5.994E+03 2.566E+03 1.697E+03 6.032E+03 Variance-covariance matrix: 4.575E-04 -2.333E-04 3.141E-04 -3.301E-04 8.405E-05 5.880E-04 -2.626E-04 7.449E-05 1.268E-04 3.594E-04 Correlation matrix: 1.000 -0.615 1.000 -0.636 0.196 1.000 -0.648 0.222 0.276 1.000 SU of overall scale : 0.0047 SUs of Baniso tensor : 1.40 1.91 1.50 SUs of delta-B tensor : 1.12 1.27 1.09 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: 58.67 1.0000 0.0000 0.0000 _a_* 209.33 0.0000 1.0000 0.0000 _b_* 136.66 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: -76.21 74.44 1.77 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 11.488 755 3.16 0 0.00 2 9.033 756 2.58 0 0.00 3 7.841 755 1.98 0 0.00 4 7.093 756 1.43 0 0.00 5 6.570 755 1.05 0 0.00 6 6.172 756 0.87 0 0.00 7 5.850 755 0.72 0 0.00 8 5.587 756 0.58 0 0.00 9 5.369 755 0.49 0 0.00 10 5.179 755 0.33 0 0.00 11 5.012 756 0.20 0 0.00 12 4.863 755 0.19 0 0.00 13 4.729 756 0.03 0 0.00 14 4.604 755 -0.02 0 0.00 15 4.485 756 -0.15 0 0.00 16 4.367 755 -0.30 0 0.00 17 4.253 756 -0.30 0 0.00 18 4.136 755 -0.46 0 0.00 19 4.011 756 -0.60 0 0.00 20 3.864 569 -0.73 186 -0.72 I Anisotropy ratio: 1.117 [ = (Emax - Emin) / Beq ] Fractional anisotropy: 0.508 [ = 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|0.0670x0| 2:2,5,6: $$ Bin d*mean^2 d_min Nref mean_I/J mean_I/J_smoothed $$ $$ 1 0.0039 11.488 755 1.760 1.639 2 0.0099 9.033 756 1.495 1.456 3 0.0143 7.841 755 1.159 1.186 4 0.0181 7.093 756 0.884 0.953 5 0.0215 6.570 755 0.750 0.829 6 0.0247 6.172 756 0.814 0.803 7 0.0277 5.850 755 0.819 0.816 8 0.0306 5.587 756 0.811 0.845 9 0.0334 5.369 755 0.900 0.890 10 0.0360 5.179 755 0.960 0.944 11 0.0385 5.012 756 0.947 1.009 12 0.0410 4.863 755 1.148 1.085 13 0.0435 4.729 756 1.127 1.150 14 0.0459 4.604 755 1.224 1.184 15 0.0484 4.485 756 1.196 1.187 16 0.0511 4.367 755 1.153 1.173 17 0.0539 4.253 756 1.190 1.138 18 0.0569 4.136 755 1.086 1.059 19 0.0603 4.011 756 0.912 0.958 20 0.0646 3.864 755 0.866 0.894 $$ Overall: 15109 1.060 $TABLE: ln(mean Iexp), ln(mean Iobs) and mean Z: $GRAPHS: ln(mean Iexp) & ln(mean Iobs):0|0.0642x 5.15| 7.51:2,6,7: : mean Z = mean Iobs/Iexp:0|0.0642x 0.753| 1.543:2,8,9,10: $$ Bin d*mean^2 d_min Nrefls mean_I/sd(I) ln(mean_Iexp) ln(mean_Iobs) mean_Zraw mean_Zsmooth mean_Zrenorm $$ $$ 1 0.0048 11.488 755 45.245 7.04 7.51 1.543 1.496 1.039 2 0.0101 9.033 756 42.308 6.74 7.12 1.471 1.379 1.033 3 0.0144 7.841 755 28.705 6.43 6.61 1.183 1.169 0.997 4 0.0181 7.093 756 18.720 6.11 5.98 0.875 0.953 0.952 5 0.0215 6.570 755 13.146 5.81 5.53 0.753 0.830 0.946 6 0.0247 6.172 756 10.949 5.64 5.44 0.818 0.803 0.972 7 0.0278 5.850 755 9.514 5.57 5.36 0.811 0.816 0.988 8 0.0306 5.587 756 8.455 5.56 5.36 0.818 0.843 0.991 9 0.0334 5.369 755 8.872 5.60 5.48 0.892 0.885 0.994 10 0.0360 5.179 755 8.851 5.66 5.60 0.944 0.935 0.993 11 0.0386 5.012 756 8.553 5.72 5.66 0.943 0.999 0.995 12 0.0411 4.863 755 9.190 5.77 5.89 1.136 1.075 1.005 13 0.0435 4.729 756 8.102 5.79 5.90 1.110 1.140 1.012 14 0.0459 4.604 755 8.007 5.80 6.00 1.220 1.179 1.014 15 0.0484 4.485 756 6.921 5.78 5.97 1.204 1.187 1.011 16 0.0511 4.367 755 5.691 5.73 5.87 1.149 1.173 1.012 17 0.0538 4.253 756 4.884 5.66 5.83 1.187 1.137 1.017 18 0.0569 4.136 755 3.574 5.56 5.65 1.091 1.060 1.006 19 0.0603 4.011 756 2.510 5.44 5.36 0.915 0.959 0.980 20 0.0642 3.864 755 1.708 5.30 5.15 0.863 0.893 0.964 $$ All data 15109 12.695 1.043 0.996 Chi^2, RMSD(Z) = 20.47 0.220 0.189 0.024 AM: redundancy 1.146175E+07 7.261524E+06 9.861072E+06 7.261524E+06 1.009879E+07 8.396643E+06 9.861072E+06 8.396643E+06 1.715807E+07 AMS: 2 1.146175E+07 0.000000E+00 0.000000E+00 0.000000E+00 1.009879E+07 8.396643E+06 0.000000E+00 8.396643E+06 1.715807E+07 AMS: 3 1.146175E+07 -2.420508E+06 3.287024E+06 -2.420508E+06 1.009879E+07 2.798881E+06 3.287024E+06 2.798881E+06 1.715807E+07 AMS: 4 1.146175E+07 0.000000E+00 0.000000E+00 0.000000E+00 1.009879E+07 0.000000E+00 0.000000E+00 0.000000E+00 1.715807E+07 AM: 1.538606E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.254008E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.868787E+00 BM: 8.423574E+02 0.000000E+00 6.865455E+02 0.000000E+00 0.000000E+00 1.023125E+03 EVM: 1.254008E+00 -0.0000 1.0000 0.0000 1.538606E+00 1.0000 0.0000 0.0000 1.868787E+00 0.0000 0.0000 1.0000 EVM: 1.538606E+00 1.0000 0.0000 0.0000 1.254008E+00 -0.0000 1.0000 0.0000 1.868787E+00 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of redundancy anisotropy tensor: 1.54 1.0000 0.0000 0.0000 _a_* 1.25 0.0000 1.0000 0.0000 _b_* 1.87 0.0000 0.0000 1.0000 _c_* AM: mean I/sd(I) 2.828162E+07 1.244879E+07 1.770084E+07 1.244879E+07 1.296152E+07 1.108144E+07 1.770084E+07 1.108144E+07 2.423899E+07 AMS: 2 2.828162E+07 0.000000E+00 0.000000E+00 0.000000E+00 1.296152E+07 1.108144E+07 0.000000E+00 1.108144E+07 2.423899E+07 AMS: 3 2.828162E+07 -4.149598E+06 5.900279E+06 -4.149598E+06 1.296152E+07 3.693814E+06 5.900279E+06 3.693814E+06 2.423899E+07 AMS: 4 2.828162E+07 0.000000E+00 0.000000E+00 0.000000E+00 1.296152E+07 0.000000E+00 0.000000E+00 0.000000E+00 2.423899E+07 AM: 3.796476E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.609485E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.640013E+00 BM: 2.078498E+03 0.000000E+00 8.811624E+02 0.000000E+00 0.000000E+00 1.445357E+03 EVM: 1.609485E+00 -0.0000 1.0000 0.0000 2.640013E+00 0.0000 0.0000 1.0000 3.796476E+00 1.0000 0.0000 0.0000 EVM: 3.796476E+00 1.0000 0.0000 0.0000 1.609485E+00 -0.0000 1.0000 0.0000 2.640013E+00 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of mean I/sd(I) anisotropy tensor: 3.80 1.0000 0.0000 0.0000 _a_* 1.61 0.0000 1.0000 0.0000 _b_* 2.64 0.0000 0.0000 1.0000 _c_* AM: weighted CC_1/2 2.533608E+06 1.508864E+06 1.817389E+06 1.508864E+06 1.923384E+06 1.506216E+06 1.817389E+06 1.506216E+06 2.960579E+06 AMS: 2 2.533608E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.923384E+06 1.506216E+06 0.000000E+00 1.506216E+06 2.960579E+06 AMS: 3 2.533608E+06 -5.029546E+05 6.057963E+05 -5.029546E+05 1.923384E+06 5.020719E+05 6.057963E+05 5.020719E+05 2.960579E+06 AMS: 4 2.533608E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.923384E+06 0.000000E+00 0.000000E+00 0.000000E+00 2.960579E+06 AM: 3.401072E-01 0.000000E+00 0.000000E+00 0.000000E+00 2.388346E-01 0.000000E+00 0.000000E+00 0.000000E+00 3.224543E-01 BM: 1.862022E+02 0.000000E+00 1.307574E+02 0.000000E+00 0.000000E+00 1.765376E+02 EVM: 2.388346E-01 -0.0000 1.0000 0.0000 3.224543E-01 0.0000 0.0000 1.0000 3.401072E-01 1.0000 0.0000 0.0000 EVM: 3.401072E-01 1.0000 0.0000 0.0000 2.388346E-01 -0.0000 1.0000 0.0000 3.224543E-01 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of weighted CC_1/2 anisotropy tensor: 0.340 1.0000 0.0000 0.0000 _a_* 0.239 0.0000 1.0000 0.0000 _b_* 0.322 0.0000 0.0000 1.0000 _c_* AM: Z(weighted CC_1/2) 5.817458E+08 3.120331E+08 4.068082E+08 3.120331E+08 3.767156E+08 3.031627E+08 4.068082E+08 3.031627E+08 6.301420E+08 AMS: 2 5.817458E+08 0.000000E+00 0.000000E+00 0.000000E+00 3.767156E+08 3.031627E+08 0.000000E+00 3.031627E+08 6.301420E+08 AMS: 3 5.817458E+08 -1.040110E+08 1.356027E+08 -1.040110E+08 3.767156E+08 1.010542E+08 1.356027E+08 1.010542E+08 6.301420E+08 AMS: 4 5.817458E+08 0.000000E+00 0.000000E+00 0.000000E+00 3.767156E+08 0.000000E+00 0.000000E+00 0.000000E+00 6.301420E+08 AM: 7.809258E+01 0.000000E+00 0.000000E+00 0.000000E+00 4.677834E+01 0.000000E+00 0.000000E+00 0.000000E+00 6.863252E+01 BM: 4.275419E+04 0.000000E+00 2.561024E+04 0.000000E+00 0.000000E+00 3.757499E+04 EVM: 4.677834E+01 -0.0000 1.0000 0.0000 6.863251E+01 0.0000 0.0000 1.0000 7.809258E+01 1.0000 0.0000 0.0000 EVM: 7.809258E+01 1.0000 0.0000 0.0000 4.677834E+01 -0.0000 1.0000 0.0000 6.863251E+01 0.0000 0.0000 1.0000 Eigenvalues & eigenvectors of Z(weighted CC_1/2) anisotropy tensor: 78.09 1.0000 0.0000 0.0000 _a_* 46.78 0.0000 1.0000 0.0000 _b_* 68.63 0.0000 0.0000 1.0000 _c_* AM: mean K-L divergence 2.175115E+06 1.069081E+06 1.421585E+06 1.069081E+06 1.194389E+06 9.786751E+05 1.421585E+06 9.786751E+05 2.082465E+06 AMS: 2 2.175115E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.194389E+06 9.786751E+05 0.000000E+00 9.786751E+05 2.082465E+06 AMS: 3 2.175115E+06 -3.563603E+05 4.738616E+05 -3.563603E+05 1.194389E+06 3.262250E+05 4.738616E+05 3.262250E+05 2.082465E+06 AMS: 4 2.175115E+06 0.000000E+00 0.000000E+00 0.000000E+00 1.194389E+06 0.000000E+00 0.000000E+00 0.000000E+00 2.082465E+06 AM: 2.919837E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.483122E-01 0.000000E+00 0.000000E+00 0.000000E+00 2.268137E-01 BM: 1.598555E+02 0.000000E+00 8.119810E+01 0.000000E+00 0.000000E+00 1.241761E+02 EVM: 1.483122E-01 -0.0000 1.0000 0.0000 2.268137E-01 0.0000 0.0000 1.0000 2.919837E-01 1.0000 0.0000 0.0000 EVM: 2.919837E-01 1.0000 0.0000 0.0000 1.483122E-01 -0.0000 1.0000 0.0000 2.268137E-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_* 0.148 0.0000 1.0000 0.0000 _b_* 0.227 0.0000 0.0000 1.0000 _c_* CPU time for loop: .20 secs., elapsed: .21 secs. FORMATTED UNKNOWN file opened on unit 7 Logical name: REDUND, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-redund-asym.mol2 FORMATTED UNKNOWN file opened on unit 8 Logical name: REDUND, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-redund-0qr.mol2 FORMATTED UNKNOWN file opened on unit 9 Logical name: REDUND, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-redund-p0r.mol2 FORMATTED UNKNOWN file opened on unit 10 Logical name: REDUND, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-redund-pq0.mol2 FORMATTED UNKNOWN file opened on unit 11 Logical name: ISMEAN, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-ismean-asym.mol2 FORMATTED UNKNOWN file opened on unit 12 Logical name: ISMEAN, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-ismean-0qr.mol2 FORMATTED UNKNOWN file opened on unit 13 Logical name: ISMEAN, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-ismean-p0r.mol2 FORMATTED UNKNOWN file opened on unit 14 Logical name: ISMEAN, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-ismean-pq0.mol2 FORMATTED UNKNOWN file opened on unit 15 Logical name: CCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-cchalf-asym.mol2 FORMATTED UNKNOWN file opened on unit 16 Logical name: CCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-cchalf-0qr.mol2 FORMATTED UNKNOWN file opened on unit 17 Logical name: CCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-cchalf-p0r.mol2 FORMATTED UNKNOWN file opened on unit 18 Logical name: CCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-cchalf-pq0.mol2 FORMATTED UNKNOWN file opened on unit 19 Logical name: ZCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-zchalf-asym.mol2 FORMATTED UNKNOWN file opened on unit 20 Logical name: ZCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-zchalf-0qr.mol2 FORMATTED UNKNOWN file opened on unit 21 Logical name: ZCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-zchalf-p0r.mol2 FORMATTED UNKNOWN file opened on unit 22 Logical name: ZCHALF, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-zchalf-pq0.mol2 FORMATTED UNKNOWN file opened on unit 23 Logical name: KLDIVE, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-kldive-asym.mol2 FORMATTED UNKNOWN file opened on unit 24 Logical name: KLDIVE, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-kldive-0qr.mol2 FORMATTED UNKNOWN file opened on unit 25 Logical name: KLDIVE, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-kldive-p0r.mol2 FORMATTED UNKNOWN file opened on unit 26 Logical name: KLDIVE, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-kldive-pq0.mol2 FORMATTED UNKNOWN file opened on unit 27 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-dwfact-asym.mol2 FORMATTED UNKNOWN file opened on unit 28 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-dwfact-0qr.mol2 FORMATTED UNKNOWN file opened on unit 29 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-dwfact-p0r.mol2 FORMATTED UNKNOWN file opened on unit 30 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-dwfact-pq0.mol2 FORMATTED UNKNOWN file opened on unit 3 Logical name: RLAXES, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-rlaxes.mol2 FORMATTED UNKNOWN file opened on unit 3 Logical name: RLAXES, Filename: _HV7xxRWt9PT3HDO-SWS-aniso-merged-rlaxes-pqr.mol2 NH: 7 1 8 8 0.8750 1.0625 N: 27869 N: 15109 N: 16066 N: 15965 UDSL, UDSM: 0.000322 0.132148 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 0.573 0.0203 3 Orange 2 6.62 0.9461 193.58 0.935 0.0628 4 Yellow 3 15.82 0.9876 288.78 1.254 0.1601 5 Green 5 28.79 0.9946 346.35 1.555 0.3367 6 Cyan 6 45.47 0.9969 379.17 1.743 0.5843 7 Magenta 7 55.07 0.9976 396.39 2.287 0.8362 8 White 8 58.74 0.9978 399.49 2.800 0.9874 * 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(-) 15 12 J IHALF1 16 13 J IHALF2 IL MCR+ICN ICW N NCN ALW 4 17 0 14 1 Icorr 5 18 0 15 2 SIGIcorr ICN MCR+ICN ICW N NCN ALW 13 29 0 16 3 F 14 30 0 17 4 SIGF IL MCR+ICN NCN AL 13 38 5 N(+) 14 39 6 N(-) 15 40 7 IHALF1 16 41 8 IHALF2 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(-) 7 24 J IHALF1 8 25 J IHALF2 NCN NCW KCN ATW ALW 9 22 -15 H H 10 23 -14 H K 11 24 -13 H L 12 25 27 F E 13 26 28 Q SIGE 14 27 29 I SA_flag NIA NFA NCN NCW 0 2 14 27 KCR: 14 15 0 0 0 0 0 0 0 0 0 0 16 17 0 0 0 0 0 0 0 10 11 12 13 0 18 19 20 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 24 40 J IHALF1 11 25 41 J IHALF2 12 27 43 F E 13 28 44 Q SIGE 14 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 10 11 0 12 13 14 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: 18.97 [ = 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-aniso-merged.mtz * Title: Run of STARANISO on: _HV7xxRWt9PT3HDO-SWS-masked-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 = 14 * Number of Reflections = 16008 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN N(+) N(-) F SIGF IHALF1 IHALF2 E SIGE SA_flag * Column Types : H H H J Q I I F Q J J F Q I * Associated datasets : 0 0 0 1 1 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 0.06698 ( 129.500 - 3.864 A ) * Sort Order : 1 2 3 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 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-aniso-merged.mtz _HV7xxRWt9PT3HDO-SWS-aniso-merged.mmcif ######################################################################################################################################################################################################## Total no. of unique reflections to diffraction limit: 16405 No. of observed reflections input: 16405 No. of observed reflections after cut-off: 15109 ######################################################################################################################################################################################################## CPU time used: 4.40 secs., elapsed: 4.46 secs. staraniso: Normal termination. Times: User: 4.3s System: 0.1s Elapsed: 0:04 ############################################################### ############################################################### ############################################################### ### CCP4 7.0.077: MTZDUMP version 1.1 : ## ############################################################### User: unknown Run date: 17/ 3/2020 Run time: 18:23:51 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-aniso-merged.mtz * Title: Run of STARANISO on: _HV7xxRWt9PT3HDO-SWS-masked-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 = 14 * Number of Reflections = 16008 * 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 18:23:47 From AIMLESS, version 0.7.4, run on 17/ 3/2020 at 18:23:45 From POINTLESS, version 1.11.21, run on 17/ 3/2020 at 18:21:35 data from CAD on 17/ 3/20 * Column Labels : H K L IMEAN SIGIMEAN N(+) N(-) F SIGF IHALF1 IHALF2 E SIGE SA_flag * Column Types : H H H J Q I I F Q J J F Q I * Associated datasets : 0 0 0 1 1 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 0.06698 ( 129.500 - 3.864 A ) * Sort Order : 1 2 3 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 3.86 H H 2 NONE 0 26 0 100.00 10.1 10.1 129.50 3.86 H K 3 NONE 0 33 0 100.00 12.4 12.4 129.50 3.86 H L 4 NONE-1533.0133125.9 899 94.38 454.22 467.33 57.12 3.86 J IMEAN 5 NONE 2.8 2592.8 899 94.38 69.94 69.94 57.12 3.86 Q SIGIMEAN 6 NONE 0.0 4.0 899 94.38 2.57 2.57 57.12 3.86 I N(+) 7 NONE 0.0 5.0 899 94.38 2.69 2.69 57.12 3.86 I N(-) 8 NONE 1.0 363.0 899 94.38 16.98 16.98 57.12 3.86 F F 9 NONE 0.2 12.1 899 94.38 1.88 1.88 57.12 3.86 Q SIGF 10 NONE-1717.8131586.4 1526 90.47 457.09 475.48 57.12 3.88 J IHALF1 11 NONE-1360.2134774.7 1526 90.47 456.63 476.20 57.12 3.88 J IHALF2 12 NONE 0.0 7.2 899 94.38 0.88 0.88 57.12 3.86 F E 13 NONE 0.0 0.7 899 94.38 0.11 0.11 57.12 3.86 Q SIGE 14 DESC 1.0 3.0 0 100.00 2.89 2.89 129.50 3.86 I SA_flag No. of reflections used in FILE STATISTICS 16008 MTZDUMP: NO REFLECTIONS LISTED Times: User: 0.0s System: 0.0s Elapsed: 0:00