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-xdsmtz-mrf.mtz MSKIN _HV7xxRWt9PT3HDO-SWS-merged-aniso.msk RESOUT _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf.res RLAXES _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-rlaxes DWFACT _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-dwfact HKLOUT _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf.mtz Run on: Tue Mar 17 18:23:27 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-xdsmtz-mrf.mtz 3 MSKIN _HV7xxRWt9PT3HDO-SWS-merged-aniso.msk 4 HKLOUT _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf.mtz 5 MSKOUT 6 RESOUT _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf.res 7 RLAXES _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-rlaxes 8 XPCORR 9 LPCHIS 10 REDUND 11 ISMEAN 12 CCHALF 13 ZCHALF 14 KLDIVE 15 IJMEAN 16 DWFACT _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-dwfact 17 MFTNCS 18 PPZOUT 19 PPDOUT 20 ELLIPS 21 PPFOUT 22 BINOUT 23 XPPLOT 24 PCHISQ FORMATTED UNKNOWN file opened on unit 2 Logical name: RESOUT, Filename: _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf.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=f, APPE=f, OVER=t, UNOB=f, POST=f, TISM=1.20 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: ACOR = F ANOM = F 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-xdsmtz-mrf.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 = 13 * Number of Reflections = 77766 * Missing value set to NaN in input mtz file * Number of Batches = 992 * Column Labels : H K L M/ISYM BATCH I SIGI FRACTIONCALC XDET YDET ROT LP FLAG * Column Types : H H H Y B J Q R R R R R I * Associated datasets : 0 0 0 0 0 0 0 0 0 0 0 0 0 * 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 4 5 * Space group = 'P 2 2 2' (number 16) (spacegroup is known) ######################################################################################################################################################################################################## 1 HKL_base HKL_base HKL_base 0 116.648 121.283 129.500 90.00 90.00 90.00 0.00000 2 XDSproject XDScrystal XDSdataset 1 116.648 121.283 129.500 90.00 90.00 90.00 0.96600 Ncols, IDcols: 13 0 0 0 0 0 0 0 0 0 0 0 0 0 KCR: 8 1 2 3 6 7 4 5 13 1 2 3 4 5 6 7 8 Using MTZ column labels: I SIGI M/ISYM BATCH FLAG CDC: 77311 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 Index, Dataset: 1 0 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. XDS/MTZ data are assumed to be unmerged. No. of reflections in each asymmetric unit: 1 5256 h, k, l 2 9324 -h, -k, -l 3 10358 h, -k, -l 4 7237 -h, k, l 5 11603 -h, k, -l 6 11617 h, -k, l 7 10633 -h, -k, l 8 11283 h, k, -l NOTE: Skipping output of Fs because unmerged Is were input. Diffraction cut-off criterion: Local mean I/sd(I) = 1.20 SRIE: 68539 8.907307E-02 SSL2, SSM2, NRI1, NRU, NQ, DQ: 0.00031 0.06698 77311 16405 50 0.00035 ######################################################################################################################################################################################################## Read & store reflection mask. ============================= Logical Name: MSKIN Filename: _HV7xxRWt9PT3HDO-SWS-merged-aniso.msk File name for input map file on unit 1 : _HV7xxRWt9PT3HDO-SWS-merged-aniso.msk file size 235515 ; logical name MSKIN Number of columns, rows, sections ............... 59 63 63 Map mode ........................................ 0 Start and stop points on columns, rows, sections -29 29 -31 31 -31 31 Grid sampling on x, y, z ........................ 29 31 31 Cell dimensions ................................. 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 Fast, medium, slow axes ......................... X Y Z Minimum density ................................. 0.00000 Maximum density ................................. 1.00000 Mean density .................................... 0.52021 Rms deviation from mean density ................. 0.49959 Space-group ..................................... 16 Number of titles ................................ 1 Labels: Reflection mask created by STARANISO. IUA: 1 2 3 MHI: 29 31 31 LUA: -29 -31 -31 MUA: 29 31 31 MHE: 1 1 1 MHT: 31 32 35 LHA: -27 -30 -30 MHA: 28 30 30 LHU: -27 -30 -30 MHU: 28 30 30 MH: 29 31 31 MHO: 0 0 LENV(4) LANOM LAPPE LMERG LNEGI LOVER LPOSI LPOST LTRUN LUSEI NCI NCI2 ICD JCD NCD LCD NCO NCC T F T F T T F F F T 13 13 4 0 2 F 13 1 Overall bin & diffraction range: 50 50 51.00 57.119 3.864 $TABLE: Mean I/sd(I) statistics before cut-off: $GRAPHS: Mean I/sd(I):0|0.0670x0| 52:2,7,8: $$ Bin d*mean^2 d_min Nref(all) Nref(obs) Completeness mean_I/sd(I) mean_I/sd(I)_smoothed $$ $$ 1 0.0032 14.163 432 412 0.954 51.59 49.99 2 0.0065 11.270 382 379 0.992 46.86 48.59 3 0.0091 9.854 372 372 1.000 48.33 46.15 4 0.0114 8.957 384 384 1.000 43.73 41.78 5 0.0135 8.317 363 362 0.997 33.82 35.50 6 0.0154 7.828 371 371 1.000 29.32 29.09 7 0.0172 7.436 362 362 1.000 22.79 23.60 8 0.0189 7.113 356 356 1.000 18.27 19.19 9 0.0206 6.840 361 361 1.000 15.78 16.07 10 0.0222 6.604 374 373 0.997 13.60 14.02 11 0.0237 6.398 352 350 0.994 12.47 12.57 12 0.0252 6.215 358 358 1.000 11.37 11.50 13 0.0266 6.052 362 360 0.994 10.42 10.72 14 0.0280 5.904 360 360 1.000 10.59 10.04 15 0.0294 5.770 352 350 0.994 8.68 9.42 16 0.0307 5.648 353 353 1.000 9.23 9.07 17 0.0320 5.535 348 348 1.000 8.76 9.04 18 0.0333 5.430 353 352 0.997 9.37 9.08 19 0.0345 5.334 368 368 1.000 8.93 9.14 20 0.0358 5.243 348 347 0.997 9.18 9.30 21 0.0370 5.159 359 359 1.000 9.79 9.40 22 0.0382 5.079 346 343 0.991 9.55 9.22 23 0.0393 5.005 368 367 0.997 7.93 9.12 24 0.0405 4.934 345 345 1.000 10.37 9.30 25 0.0416 4.868 359 358 0.997 9.26 9.19 26 0.0428 4.804 340 332 0.976 8.51 8.70 27 0.0439 4.744 365 364 0.997 8.05 8.30 28 0.0450 4.687 339 339 1.000 8.58 7.96 29 0.0461 4.633 363 349 0.961 7.03 7.48 30 0.0471 4.581 344 333 0.968 7.12 7.01 31 0.0482 4.531 356 353 0.992 6.68 6.60 32 0.0492 4.483 352 346 0.983 6.12 6.08 33 0.0503 4.438 338 319 0.944 5.47 5.44 34 0.0513 4.394 363 349 0.961 4.68 4.82 35 0.0523 4.351 344 333 0.968 4.34 4.35 36 0.0533 4.311 350 332 0.949 3.86 4.02 37 0.0543 4.272 369 334 0.905 3.94 3.76 38 0.0553 4.234 336 302 0.899 3.37 3.45 39 0.0563 4.197 339 307 0.906 3.14 3.05 40 0.0572 4.162 352 302 0.858 2.57 2.64 41 0.0582 4.128 369 304 0.824 2.21 2.32 42 0.0592 4.095 349 281 0.805 2.03 2.13 43 0.0601 4.063 328 257 0.784 2.20 1.98 44 0.0610 4.032 353 277 0.785 1.65 1.76 45 0.0620 4.002 360 234 0.650 1.52 1.54 46 0.0629 3.973 348 246 0.707 1.31 1.37 47 0.0638 3.944 349 244 0.699 1.31 1.23 48 0.0647 3.917 332 215 0.648 0.91 1.13 49 0.0656 3.890 357 209 0.585 1.20 1.08 50 0.0665 3.864 349 94 0.269 0.91 1.05 $$ Overall: 17832 16405 0.920 12.56 ######################################################################################################################################################################################################## Application of anisotropic diffraction cut-off from input mask. =============================================================== CPU time for loop: .20 secs., elapsed: .20 secs. Overall bin & diffraction range: 50 50 50.56 57.119 3.875 $TABLE: Mean I/sd(I) statistics after cut-off: $GRAPHS: Mean I/sd(I):0|0.0670x0| 52:2,7,8: $$ Bin d*mean^2 d_min Nref(all) Nref(obs) Completeness mean_I/sd(I) mean_I/sd(I)_smoothed $$ $$ 1 0.0032 14.163 432 412 0.954 51.59 49.99 2 0.0065 11.270 382 379 0.992 46.86 48.59 3 0.0091 9.854 372 372 1.000 48.33 46.15 4 0.0114 8.957 384 384 1.000 43.73 41.78 5 0.0135 8.317 363 362 0.997 33.82 35.50 6 0.0154 7.828 371 371 1.000 29.32 29.09 7 0.0172 7.436 362 362 1.000 22.79 23.60 8 0.0189 7.113 356 356 1.000 18.27 19.19 9 0.0206 6.840 361 361 1.000 15.78 16.07 10 0.0222 6.604 374 373 0.997 13.60 14.02 11 0.0237 6.398 352 350 0.994 12.47 12.57 12 0.0252 6.215 358 358 1.000 11.37 11.50 13 0.0266 6.052 362 360 0.994 10.42 10.72 14 0.0280 5.904 360 360 1.000 10.59 10.04 15 0.0294 5.770 352 350 0.994 8.68 9.42 16 0.0307 5.648 353 353 1.000 9.23 9.07 17 0.0320 5.535 348 348 1.000 8.76 9.04 18 0.0333 5.430 353 352 0.997 9.37 9.08 19 0.0345 5.334 368 368 1.000 8.93 9.14 20 0.0358 5.243 348 347 0.997 9.18 9.30 21 0.0370 5.159 359 359 1.000 9.79 9.40 22 0.0382 5.079 346 343 0.991 9.55 9.22 23 0.0393 5.005 368 367 0.997 7.93 9.12 24 0.0405 4.934 345 345 1.000 10.37 9.32 25 0.0416 4.868 359 358 0.997 9.26 9.28 26 0.0428 4.804 340 319 0.938 8.84 8.84 27 0.0439 4.744 365 363 0.995 8.07 8.46 28 0.0450 4.687 339 331 0.976 8.76 8.24 29 0.0461 4.633 363 322 0.887 7.56 7.98 30 0.0471 4.581 344 293 0.852 7.93 7.69 31 0.0482 4.531 356 311 0.874 7.40 7.37 32 0.0492 4.483 352 300 0.852 6.92 6.90 33 0.0503 4.438 338 266 0.787 6.41 6.28 34 0.0513 4.394 363 292 0.804 5.40 5.65 35 0.0523 4.351 344 273 0.794 5.15 5.20 36 0.0533 4.311 350 257 0.734 4.80 4.95 37 0.0543 4.272 369 259 0.702 4.95 4.74 38 0.0553 4.234 336 225 0.670 4.37 4.40 39 0.0563 4.197 339 237 0.699 3.97 3.91 40 0.0572 4.162 352 222 0.631 3.34 3.41 41 0.0582 4.128 369 222 0.602 2.84 3.01 42 0.0592 4.095 349 205 0.587 2.65 2.80 43 0.0601 4.063 328 178 0.543 3.02 2.63 44 0.0610 4.032 353 205 0.581 2.15 2.34 45 0.0620 4.002 360 160 0.444 2.00 2.03 46 0.0629 3.973 348 173 0.497 1.77 1.80 47 0.0638 3.944 349 166 0.476 1.66 1.64 48 0.0647 3.917 332 146 0.440 1.32 1.54 49 0.0656 3.890 357 140 0.392 1.70 1.53 50 0.0663 3.875 191 60 0.314 1.37 1.53 $$ Overall: 17674 14975 0.847 13.71 NRO, NSP1, NSP2: 14975 0 0 NRO, NQ, FQ: 14975 20 0.001336 NRO: 14975 Overall diffraction limit: 3.875 No. of reflections in ice rings omitted from anisotropy optimization: 197 / 68878 ######################################################################################################################################################################################################## 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: 1.123E+01 15.02 15.02 15.02 Calls = 1 x, f(x) = 0.00000D+00 1.90199D-01 5.7868582466D+04 Calls = 2 x, f(x) = 0.00000D+00 1.90199D-01 5.7868582466D+04 Calls = 3 x, f(x) = 5.00000D-02 1.90199D-01 5.7324034715D+04 Calls = 4 x, f(x) = 0.00000D+00 2.40199D-01 5.6095228962D+04 Calls = 5 x, f(x) = -5.00000D-02 1.90199D-01 5.8545652975D+04 Calls = 6 x, f(x) = 0.00000D+00 1.40199D-01 5.9834124099D+04 Calls = 7 x, f(x) = 5.00000D-02 2.40199D-01 5.5700310634D+04 Calls = 8 x, f(x) = 6.05165D-02 2.89081D-01 5.4291507946D+04 Calls = 9 x, f(x) = 4.81728D-02 3.88316D-01 5.2221446693D+04 Calls = 10 x, f(x) = -6.44928D-02 5.53563D-01 4.9643201938D+04 Calls = 11 x, f(x) = -3.79730D-01 7.99785D-01 4.6007049670D+04 Calls = 12 x, f(x) = -1.02936D+00 1.26666D+00 4.2771962558D+04 Calls = 13 x, f(x) = -1.09370D+00 1.31389D+00 4.2733920672D+04 Calls = 14 x, f(x) = -1.09881D+00 1.33952D+00 4.2928295230D+04 Calls = 15 x, f(x) = -1.12415D+00 1.27423D+00 4.2541877245D+04 Calls = 16 x, f(x) = -1.16118D+00 1.30783D+00 4.2512400117D+04 Calls = 17 x, f(x) = -1.19944D+00 1.33050D+00 4.2502222992D+04 Calls = 18 x, f(x) = -1.22128D+00 1.34876D+00 4.2504300567D+04 Calls = 19 x, f(x) = -1.18613D+00 1.37870D+00 4.2739580477D+04 Calls = 20 x, f(x) = -1.24007D+00 1.30136D+00 4.2707265135D+04 Calls = 21 x, f(x) = -1.21266D+00 1.33774D+00 4.2501806967D+04 Calls = 22 x, f(x) = -1.20632D+00 1.33291D+00 4.2501961943D+04 Calls = 23 x, f(x) = -1.20954D+00 1.34164D+00 4.2503725387D+04 Calls = 24 x, f(x) = -1.20981D+00 1.33652D+00 4.2501745957D+04 Calls = 25 x, f(x) = -1.21345D+00 1.33308D+00 4.2504125599D+04 Calls = 26 x, f(x) = -1.20502D+00 1.33794D+00 4.2503176423D+04 Calls = 27 x, f(x) = -1.20974D+00 1.33722D+00 4.2501781546D+04 Calls = 28 x, f(x) = -1.20941D+00 1.33593D+00 4.2501756653D+04 Calls = 29 x, f(x) = -1.20912D+00 1.33666D+00 4.2501767109D+04 Calls = 30 x, f(x) = -1.21030D+00 1.33600D+00 4.2501799426D+04 Calls = 31 x, f(x) = -1.20972D+00 1.33650D+00 4.2501745776D+04 Calls = 32 x, f(x) = -1.20976D+00 1.33641D+00 4.2501746766D+04 Calls = 33 x, f(x) = -1.20970D+00 1.33660D+00 4.2501746642D+04 Calls = 34 x, f(x) = -1.20965D+00 1.33643D+00 4.2501745880D+04 Calls = 35 x, f(x) = -1.20963D+00 1.33653D+00 4.2501746415D+04 Calls = 36 x, f(x) = -1.20972D+00 1.33650D+00 4.2501745803D+04 At the return from DNEWUOA: Least value of minimisation function = 4.2501745776D+04 The corresponding parameter vector is: -1.20972D+00 1.33650D+00 NS, NU, NV, XV: 1 1 0 0 2 -1.21E+00 2 2 1.34E+00 TF, GS, GT: 0.00E+00 -1.21E+00 8.00E-01 5.00E+01 UV: 1.06E+02 1.06E+02 1.06E+02 Scale: 3.349E+00 [ = factor to place Iobs on same scale as Iprofile/100.] Beq: 105.53 [ = equivalent overall isotropic B factor on Fs.] FINMAT: 1 1 0 0 2 Fisher information matrix: 6.539E+04 8.538E+04 1.390E+05 Variance-covariance matrix: 7.735E-05 -4.753E-05 3.640E-05 Correlation matrix: 1.000 -0.896 1.000 SU of overall scale : 0.0026 SU of Beq : 0.48 ######################################################################################################################################################################################################## 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: 3.349E+00 15.02 15.02 15.02 Calls = 1 x, f(x) = -1.20972D+00 1.90199D-01 1.90199D-01 1.90199D-01 9.9894981264D+04 Calls = 2 x, f(x) = -1.20972D+00 1.90199D-01 1.90199D-01 1.90199D-01 9.9894981264D+04 Calls = 3 x, f(x) = -1.15972D+00 1.90199D-01 1.90199D-01 1.90199D-01 9.7416125287D+04 Calls = 4 x, f(x) = -1.20972D+00 2.40199D-01 1.90199D-01 1.90199D-01 9.8697908467D+04 Calls = 5 x, f(x) = -1.20972D+00 1.90199D-01 2.40199D-01 1.90199D-01 9.8808203176D+04 Calls = 6 x, f(x) = -1.20972D+00 1.90199D-01 1.90199D-01 2.40199D-01 9.8302029469D+04 Calls = 7 x, f(x) = -1.25972D+00 1.90199D-01 1.90199D-01 1.90199D-01 1.0241456851D+05 Calls = 8 x, f(x) = -1.20972D+00 1.40199D-01 1.90199D-01 1.90199D-01 1.0111010982D+05 Calls = 9 x, f(x) = -1.20972D+00 1.90199D-01 1.40199D-01 1.90199D-01 1.0098654473D+05 Calls = 10 x, f(x) = -1.20972D+00 1.90199D-01 1.90199D-01 1.40199D-01 1.0150028445D+05 Calls = 11 x, f(x) = -1.15972D+00 2.40199D-01 1.90199D-01 1.90199D-01 9.6239093162D+04 Calls = 12 x, f(x) = -1.20972D+00 2.40199D-01 2.40199D-01 1.90199D-01 9.7614501713D+04 Calls = 13 x, f(x) = -1.20972D+00 1.90199D-01 2.40199D-01 2.40199D-01 9.7217988147D+04 Calls = 14 x, f(x) = -1.15972D+00 1.90199D-01 1.90199D-01 2.40199D-01 9.5839869196D+04 Calls = 15 x, f(x) = -1.15972D+00 1.90199D-01 2.40199D-01 1.90199D-01 9.6338393791D+04 Calls = 16 x, f(x) = -1.20972D+00 2.40199D-01 1.90199D-01 2.40199D-01 9.7111556395D+04 Calls = 17 x, f(x) = -1.12287D+00 2.07997D-01 2.06457D-01 2.63891D-01 9.2558408050D+04 Calls = 18 x, f(x) = -1.04943D+00 2.43493D-01 2.39265D-01 3.11526D-01 8.6194201258D+04 Calls = 19 x, f(x) = -9.04310D-01 3.14261D-01 3.06310D-01 4.08675D-01 7.4381002507D+04 Calls = 20 x, f(x) = -6.73813D-01 4.53600D-01 4.61567D-01 6.60373D-01 5.5700055683D+04 Calls = 21 x, f(x) = -2.79927D-03 1.60544D-01 2.60354D-01 9.12111D-01 4.9867310274D+04 Calls = 22 x, f(x) = 2.94078D-01 6.51077D-01 8.17017D-01 8.75140D-01 6.6416300184D+04 Calls = 23 x, f(x) = 5.56800D-03 2.27984D-01 1.38389D-01 9.33034D-01 5.1309671429D+04 Calls = 24 x, f(x) = -1.89036D-02 4.58181D-01 3.13892D-01 1.17343D+00 5.2717467332D+04 Calls = 25 x, f(x) = 1.65398D-02 8.41204D-02 2.04366D-01 8.86601D-01 5.0658817897D+04 Calls = 26 x, f(x) = 1.55965D-01 2.09279D-01 2.36955D-01 8.03155D-01 5.2045890985D+04 Calls = 27 x, f(x) = -2.22152D-03 1.31538D-01 3.00316D-01 9.04277D-01 4.9462523843D+04 Calls = 28 x, f(x) = 7.05905D-02 1.64839D-01 3.56331D-01 9.25533D-01 4.9776038392D+04 Calls = 29 x, f(x) = -2.29962D-02 1.29915D-01 2.98362D-01 9.49686D-01 4.9298742918D+04 Calls = 30 x, f(x) = -2.50372D-02 9.56892D-02 3.33627D-01 9.58672D-01 4.8937565017D+04 Calls = 31 x, f(x) = -4.83908D-02 1.14308D-01 3.73082D-01 9.65832D-01 4.8372754161D+04 Calls = 32 x, f(x) = -7.65624D-02 1.14358D-01 4.14313D-01 9.68364D-01 4.7801762356D+04 Calls = 33 x, f(x) = -1.21403D-01 1.13803D-01 5.00801D-01 9.90922D-01 4.6704447521D+04 Calls = 34 x, f(x) = -1.89345D-01 1.05293D-01 6.80019D-01 1.04742D+00 4.4662693188D+04 Calls = 35 x, f(x) = -3.36095D-01 7.64756D-02 1.03639D+00 1.15053D+00 4.1176640818D+04 Calls = 36 x, f(x) = -3.94401D-01 -4.25198D-02 1.55902D+00 1.74155D+00 4.3840926742D+04 Calls = 37 x, f(x) = -4.29183D-01 -2.68710D-02 1.01884D+00 1.09742D+00 4.2555196787D+04 Calls = 38 x, f(x) = -5.66668D-01 2.39100D-01 1.28601D+00 1.28500D+00 3.8248428545D+04 Calls = 39 x, f(x) = -9.22007D-01 3.72139D-01 1.97408D+00 1.43532D+00 3.3929217050D+04 Calls = 40 x, f(x) = -1.86567D+00 9.88150D-01 2.48743D+00 2.19398D+00 3.3932828582D+04 Calls = 41 x, f(x) = -9.03143D-01 3.17998D-01 2.05734D+00 1.24601D+00 3.4680960252D+04 Calls = 42 x, f(x) = -1.28518D+00 5.28451D-01 2.52783D+00 1.68888D+00 3.2241270520D+04 Calls = 43 x, f(x) = -1.43721D+00 6.05126D-01 2.68286D+00 1.78520D+00 3.2079619564D+04 Calls = 44 x, f(x) = -1.51046D+00 7.01991D-01 2.65642D+00 1.77757D+00 3.2040878231D+04 Calls = 45 x, f(x) = -1.49528D+00 6.72789D-01 2.66028D+00 1.78524D+00 3.2049395618D+04 Calls = 46 x, f(x) = -1.47493D+00 7.23209D-01 2.66472D+00 1.80438D+00 3.1937164171D+04 Calls = 47 x, f(x) = -1.50027D+00 7.59578D-01 2.64203D+00 1.80887D+00 3.1943290346D+04 Calls = 48 x, f(x) = -1.46708D+00 7.46996D-01 2.67232D+00 1.76177D+00 3.1909393501D+04 Calls = 49 x, f(x) = -1.45710D+00 7.54191D-01 2.67400D+00 1.72257D+00 3.1917639848D+04 Calls = 50 x, f(x) = -1.42671D+00 7.65682D-01 2.65775D+00 1.77935D+00 3.2004246765D+04 Calls = 51 x, f(x) = -1.45053D+00 7.76285D-01 2.70922D+00 1.76435D+00 3.1963607661D+04 Calls = 52 x, f(x) = -1.48418D+00 7.18689D-01 2.68089D+00 1.72526D+00 3.1985808908D+04 Calls = 53 x, f(x) = -1.49998D+00 7.62661D-01 2.70630D+00 1.75756D+00 3.1914122684D+04 Calls = 54 x, f(x) = -1.48525D+00 7.58994D-01 2.70393D+00 1.76508D+00 3.1905928299D+04 Calls = 55 x, f(x) = -1.47950D+00 7.47186D-01 2.75001D+00 1.75079D+00 3.1917689703D+04 Calls = 56 x, f(x) = -1.47497D+00 7.99939D-01 2.71879D+00 1.78738D+00 3.1980840550D+04 Calls = 57 x, f(x) = -1.48519D+00 7.61083D-01 2.70003D+00 1.76276D+00 3.1906098404D+04 Calls = 58 x, f(x) = -1.48443D+00 7.60579D-01 2.70642D+00 1.76113D+00 3.1906013424D+04 Calls = 59 x, f(x) = -1.48351D+00 7.60219D-01 2.70661D+00 1.76873D+00 3.1906706541D+04 Calls = 60 x, f(x) = -1.48097D+00 7.56490D-01 2.70423D+00 1.76448D+00 3.1906146937D+04 Calls = 61 x, f(x) = -1.48650D+00 7.54630D-01 2.70600D+00 1.76539D+00 3.1906335294D+04 Calls = 62 x, f(x) = -1.48222D+00 7.60007D-01 2.70033D+00 1.76646D+00 3.1906279500D+04 Calls = 63 x, f(x) = -1.48652D+00 7.56561D-01 2.70145D+00 1.76844D+00 3.1906270166D+04 Calls = 64 x, f(x) = -1.48704D+00 7.63627D-01 2.70384D+00 1.76563D+00 3.1906043336D+04 Calls = 65 x, f(x) = -1.48823D+00 7.60107D-01 2.70426D+00 1.76892D+00 3.1906075334D+04 Calls = 66 x, f(x) = -1.48766D+00 7.59965D-01 2.69981D+00 1.76619D+00 3.1906292760D+04 Calls = 67 x, f(x) = -1.48619D+00 7.55450D-01 2.70175D+00 1.76248D+00 3.1906758771D+04 Calls = 68 x, f(x) = -1.48138D+00 7.62048D-01 2.70470D+00 1.76473D+00 3.1906699524D+04 Calls = 69 x, f(x) = -1.48761D+00 7.60483D-01 2.70806D+00 1.76550D+00 3.1905944956D+04 Calls = 70 x, f(x) = -1.48986D+00 7.59582D-01 2.70412D+00 1.76325D+00 3.1906794408D+04 Calls = 71 x, f(x) = -1.48505D+00 7.59494D-01 2.70496D+00 1.76424D+00 3.1905913014D+04 Calls = 72 x, f(x) = -1.48478D+00 7.59337D-01 2.70559D+00 1.76430D+00 3.1905919515D+04 Calls = 73 x, f(x) = -1.48522D+00 7.59025D-01 2.70518D+00 1.76379D+00 3.1905925679D+04 Calls = 74 x, f(x) = -1.48542D+00 7.59886D-01 2.70532D+00 1.76396D+00 3.1905916710D+04 Calls = 75 x, f(x) = -1.48515D+00 7.59037D-01 2.70456D+00 1.76390D+00 3.1905926185D+04 Calls = 76 x, f(x) = -1.48502D+00 7.59532D-01 2.70489D+00 1.76419D+00 3.1905913046D+04 Calls = 77 x, f(x) = -1.48498D+00 7.59549D-01 2.70501D+00 1.76425D+00 3.1905913358D+04 Calls = 78 x, f(x) = -1.48499D+00 7.59419D-01 2.70496D+00 1.76425D+00 3.1905913077D+04 Calls = 79 x, f(x) = -1.48503D+00 7.59509D-01 2.70495D+00 1.76434D+00 3.1905913232D+04 Calls = 80 x, f(x) = -1.48508D+00 7.59422D-01 2.70501D+00 1.76428D+00 3.1905913075D+04 Calls = 81 x, f(x) = -1.48510D+00 7.59572D-01 2.70494D+00 1.76428D+00 3.1905913055D+04 Calls = 82 x, f(x) = -1.48515D+00 7.59471D-01 2.70494D+00 1.76424D+00 3.1905913407D+04 Calls = 83 x, f(x) = -1.48512D+00 7.59518D-01 2.70503D+00 1.76427D+00 3.1905913032D+04 Calls = 84 x, f(x) = -1.48503D+00 7.59527D-01 2.70500D+00 1.76416D+00 3.1905913085D+04 Calls = 85 x, f(x) = -1.48508D+00 7.59465D-01 2.70489D+00 1.76430D+00 3.1905913095D+04 Calls = 86 x, f(x) = -1.48509D+00 7.59431D-01 2.70500D+00 1.76418D+00 3.1905913315D+04 Calls = 87 x, f(x) = -1.48507D+00 7.59430D-01 2.70491D+00 1.76419D+00 3.1905913314D+04 Calls = 88 x, f(x) = -1.48511D+00 7.59556D-01 2.70500D+00 1.76420D+00 3.1905913088D+04 Calls = 89 x, f(x) = -1.48501D+00 7.59472D-01 2.70505D+00 1.76425D+00 3.1905913156D+04 Calls = 90 x, f(x) = -1.48506D+00 7.59502D-01 2.70496D+00 1.76424D+00 3.1905913008D+04 At the return from DNEWUOA: Least value of minimisation function = 3.1905913008D+04 The corresponding parameter vector is: -1.48506D+00 7.59502D-01 2.70496D+00 1.76424D+00 NS, NU, NV, XV: 1 3 0 0 4 -1.49E+00 2 4 7.60E-01 2.70E+00 1.76E+00 TF, GS, GT: 0.00E+00 -1.49E+00 8.00E-01 5.00E+01 UV: 6.00E+01 2.14E+02 1.39E+02 Scale: 2.543E+00 [ = factor to place Iobs on same scale as Iprofile/100.] Beq: 137.61 [ = equivalent overall isotropic B factor on Fs.] B11 B22 B33 Delta-B tensor: -77.65 75.96 1.68 FINMAT: 1 3 0 0 4 Fisher information matrix: 5.887E+04 2.749E+04 2.606E+04 1.726E+04 7.184E+03 1.129E+04 3.050E+04 1.267E+04 6.593E+03 2.967E+04 Variance-covariance matrix: 8.932E-05 -4.677E-05 7.795E-05 -7.456E-05 1.528E-05 1.746E-04 -5.527E-05 1.138E-05 3.132E-05 7.870E-05 Correlation matrix: 1.000 -0.561 1.000 -0.597 0.131 1.000 -0.659 0.145 0.267 1.000 SU of overall scale : 0.0021 SUs of Baniso tensor : 0.70 1.04 0.70 SUs of delta-B tensor : 0.60 0.69 0.54 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: 59.97 1.0000 0.0000 0.0000 _a_* 213.58 0.0000 1.0000 0.0000 _b_* 139.30 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: -77.65 75.96 1.68 The delta-B eigenvalues are the eigenvalues of the overall anisotropy tensor after subtraction of Beq (so sum = 0). NQ, NQM: 20 50 ######################################################################################################################################################################################################## Mean -ln(likelihood) by d*^3 bin: Bin, d_min, #refls_used, -LL_used, #refls_iced, -LL_iced, I=ice-ring. 1 11.514 2114 3.18 0 0.00 2 9.051 2297 2.33 0 0.00 3 7.864 2346 2.26 0 0.00 4 7.120 2423 2.09 0 0.00 5 6.596 2104 1.61 0 0.00 6 6.189 2223 1.44 0 0.00 7 5.869 2283 1.21 0 0.00 8 5.604 2311 0.98 0 0.00 9 5.385 2372 0.88 0 0.00 10 5.194 2460 0.79 0 0.00 11 5.028 2372 0.70 0 0.00 12 4.880 2426 0.65 0 0.00 13 4.744 2425 0.56 0 0.00 14 4.612 2347 0.52 0 0.00 15 4.492 2179 0.41 0 0.00 16 4.374 2138 0.37 0 0.00 17 4.256 2165 0.28 0 0.00 18 4.137 2254 0.22 0 0.00 19 4.014 2400 0.14 0 0.00 20 3.875 2140 0.12 197 -0.56 I Anisotropy ratio: 1.116 [ = (Emax - Emin) / Beq ] Fractional anisotropy: 0.508 [ = sqrt(1.5 Sum_i (E_i - Beq)^2 / Sum_i E_i^2) ] GoF tests on chi^2 distribution before & after cut-off: Sample sizes: 15546 14367 Kolmogorov-Smirnov: -0.012 0.168 -0.010 0.168 ln(Cramer-vonMises): -0.85 -1.40 ln(Anderson-Darling): 1.40 1.06 FORMATTED UNKNOWN file opened on unit 7 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-dwfact-asym.mol2 FORMATTED UNKNOWN file opened on unit 8 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-dwfact-0qr.mol2 FORMATTED UNKNOWN file opened on unit 9 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-dwfact-p0r.mol2 FORMATTED UNKNOWN file opened on unit 10 Logical name: DWFACT, Filename: _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-dwfact-pq0.mol2 FORMATTED UNKNOWN file opened on unit 3 Logical name: RLAXES, Filename: _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-rlaxes.mol2 FORMATTED UNKNOWN file opened on unit 3 Logical name: RLAXES, Filename: _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf-rlaxes-pqr.mol2 UDSL, UDSM: 0.000328 0.133694 Ranges of D-W factor [= exp(-4 pi^2 s~Us)]: DWfact 0 Grey Unobservable* 1 Blue Observable* 2 Red|Pink:9 0.0194 3 Orange 0.0608 4 Yellow 0.1566 5 Green 0.3323 6 Cyan 0.5803 7 Magenta 0.8342 8 White 0.9871 * 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: 9 1 1 7 133008 2. IM, IT, IR, IU, IC: 9 1 1 7 0 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: 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: 9 1 6 8 3300 6. IM, IT, IR, IU, IC: 9 1 6 8 0 4. IM, IT, IR, IU, NR: 9 1 7 9 3182 6. IM, IT, IR, IU, IC: 9 1 7 9 0 4. IM, IT, IR, IU, NR: 9 1 8 10 2978 6. IM, IT, IR, IU, IC: 9 1 8 10 0 ######################################################################################################################################################################################################## IL KCR ATR ALR 1 1 H H 2 2 H K 3 3 H L 4 6 J I 5 7 Q SIGI 6 4 Y M/ISYM 7 5 B BATCH 8 13 I FLAG Anisotropic S/N ratio: 0.00 [ = 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-masked-aniso-mrf.mtz * Title: Run of STARANISO on: _HV7xxRWt9PT3HDO-SWS-xdsmtz-mrf.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 = 13 * Number of Reflections = 73485 * Missing value set to NaN in input mtz file * Number of Batches = 992 * Column Labels : H K L M/ISYM BATCH I SIGI FRACTIONCALC XDET YDET ROT LP FLAG * Column Types : H H H Y B J Q R R R R R I * Associated datasets : 0 0 0 0 0 0 0 0 0 0 0 0 0 * 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 0.06659 ( 57.119 - 3.875 A ) * Sort Order : 1 2 3 4 5 * Space group = 'P 2 2 2' (number 16) (spacegroup is known) ######################################################################################################################################################################################################## Total no. of unique reflections to diffraction limit: 16405 No. of observed reflections input: 77311 No. of observed reflections after cut-off: 14975 ######################################################################################################################################################################################################## CPU time used: 7.58 secs., elapsed: 7.61 secs. staraniso: Normal termination. Times: User: 7.5s System: 0.0s Elapsed: 0:07 ############################################################### ############################################################### ############################################################### ### CCP4 7.0.077: MTZDUMP version 1.1 : ## ############################################################### User: unknown Run date: 17/ 3/2020 Run time: 18:23:34 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 Symmetry to be listed Orientation to be listed OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: _HV7xxRWt9PT3HDO-SWS-masked-aniso-mrf.mtz * Title: Run of STARANISO on: _HV7xxRWt9PT3HDO-SWS-xdsmtz-mrf.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 = 13 * Number of Reflections = 73485 * Missing value set to NaN in input mtz file * Number of Batches = 992 * Column Labels : H K L M/ISYM BATCH I SIGI FRACTIONCALC XDET YDET ROT LP FLAG * Column Types : H H H Y B J Q R R R R R I * Associated datasets : 0 0 0 0 0 0 0 0 0 0 0 0 0 * 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 0.06659 ( 57.119 - 3.875 A ) * Sort Order : 1 2 3 4 5 * Number of Symmetry Operations = 4 * Number of Primitive Operations = 4 * Space Group = 16 'P 2 2 2' * Lattice Type = P * Point Group Name = PG222 * Symmetry Operations : Symmetry 1 X, Y, Z 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 Symmetry 2 X, -Y, -Z 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 Symmetry 3 -X, Y, -Z -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 Symmetry 4 -X, -Y, Z -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 (spacegroup is known) ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type h00 Multiplicity 2 EPSILON Zone 2 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 3 Reflections of type 00l Multiplicity 2 EPSILON Zone 4 Reflections of type hkl Multiplicity 1 ****** CENTRIC ZONES ****** CENTRIC Zone 1 Reflections of type 0kl CENTRIC Zone 2 Reflections of type h0l CENTRIC Zone 3 Reflections of type hk0 Batch number: 2 XDS data ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Orientation data for batch 2 area detector data Crystal number ................... 1 Associated dataset ID ............ 1 Cell dimensions .................. 116.65 121.28 129.50 90.00 90.00 90.00 Cell fix flags ................... -1 -1 -1 0 0 0 Orientation matrix U ............. -0.3511 -0.8221 -0.4483 (including setting angles) -0.0584 -0.4586 0.8867 -0.9345 0.3375 0.1130 Reciprocal axis nearest PHI.. a* Mosaicity ........................ 0.493 Datum goniostat angles (degrees).. 0.000 Scan axis ........................ PHI Start & stop Phi angles (degrees). 105.150 105.300 Range of Phi angles (degrees)..... 0.150 Start & stop time (minutes)....... 0.00 0.00 Crystal goniostat information :- Number of goniostat axes.......... 1 Goniostat vectors..... PHI .... 0.0000 0.0000 1.0000 ..... .... 0.0000 0.0000 0.0000 ..... .... 0.0000 0.0000 0.0000 Beam information :- Idealized X-ray beam vector....... -1.0000 0.0000 0.0000 X-ray beam vector with tilts...... -1.0000 0.0000 -0.0029 Wavelength and dispersion ........ 0.96600 0.00000 Detector information :- Number of detectors............... 1 Crystal to Detector distance (mm). 652.266 Detector swing angle.............. 0.000 Pixel limits on detector.......... 1.0 1475.0 1.0 1679.0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Batch number: 993 XDS data ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Orientation data for batch 993 area detector data Crystal number ................... 1 Associated dataset ID ............ 1 Cell dimensions .................. 116.65 121.28 129.50 90.00 90.00 90.00 Cell fix flags ................... -1 -1 -1 0 0 0 Orientation matrix U ............. -0.3511 -0.8221 -0.4483 (including setting angles) -0.0584 -0.4586 0.8867 -0.9345 0.3375 0.1130 Reciprocal axis nearest PHI.. a* Mosaicity ........................ 0.493 Datum goniostat angles (degrees).. 0.000 Scan axis ........................ PHI Start & stop Phi angles (degrees). 253.800 253.950 Range of Phi angles (degrees)..... 0.150 Start & stop time (minutes)....... 0.00 0.00 Crystal goniostat information :- Number of goniostat axes.......... 1 Goniostat vectors..... PHI .... 0.0000 0.0000 1.0000 ..... .... 0.0000 0.0000 0.0000 ..... .... 0.0000 0.0000 0.0000 Beam information :- Idealized X-ray beam vector....... -1.0000 0.0000 0.0000 X-ray beam vector with tilts...... -1.0000 0.0000 -0.0029 Wavelength and dispersion ........ 0.96600 0.00000 Detector information :- Number of detectors............... 1 Crystal to Detector distance (mm). 652.266 Detector swing angle.............. 0.000 Pixel limits on detector.......... 1.0 1475.0 1.0 1679.0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ M/ISYM located at column 4 BATCH located at column 5 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 ASC 0 28 0 100.00 10.6 10.6 57.12 3.88 H H 2 NONE 0 25 0 100.00 9.7 9.7 57.12 3.88 H K 3 NONE 0 30 0 100.00 13.1 13.1 57.12 3.88 H L 4 NONE 1 8 0 100.00 4.9 4.9 57.12 3.88 Y M/ISYM 5 NONE 2 993 0 100.00 485.7 485.7 57.12 3.88 B BATCH 6 NONE -39.1 48500.0 0 100.00 85.57 86.73 57.12 3.88 J I 7 NONE 1.0 1513.0 0 100.00 9.82 9.82 57.12 3.88 Q SIGI 8 NONE 0.8 1.0 0 100.00 0.97 0.97 57.12 3.88 R FRACTIONCALC 9 NONE 4.4 1470.7 0 100.00 752.83 752.83 57.12 3.88 R XDET 10 NONE 4.8 1674.2 0 100.00 836.95 836.95 57.12 3.88 R YDET 11 NONE 105.2 253.8 0 100.00 177.77 177.77 57.12 3.88 R ROT 12 NONE 0.0 0.2 0 100.00 0.14 0.14 57.12 3.88 R LP 13 BOTH 0.0 0.0 0 100.00 0.00 0.00 57.12 3.88 I FLAG No. of reflections used in FILE STATISTICS 73485 MTZDUMP: NO REFLECTIONS LISTED Times: User: 0.2s System: 0.1s Elapsed: 0:01