Environment configuration... XIA2_ROOT => /dls_sw/apps/xia2/4497/xia2 XIA2CORE_ROOT => /dls_sw/apps/xia2/4497/xia2/core CCP4 => /dls_sw/apps/ccp4/x86_64/6.4.0/8apr2014/ccp4-6.4.0 CLIBD => /dls_sw/apps/ccp4/x86_64/6.4.0/8apr2014/ccp4-6.4.0/lib/data CCP4_SCR => /tmp/4140913.1.medium.q/tmpabF8Rj Working directory: /dls/i04-1/data/2014/nt5073-16/tmp/BAZ2BA/BAZ2BA-x839/BAZ2BA-x839_2_/xia2-3daii-run/1400148120 Free space: 94173.73 GB Host: cs04r-sc-com06-51 Build: 4468 Contact: xia2.support@gmail.com XIA2 0.3.6.3 Command line: xia2 -min_images 3 -3daii -xparallel -1 -atom s -blend -project nt5073v16 -crystal xBAZ2BAx8392 -ispyb_xml_out ispyb.xml -image /dls/i04-1/data/2014/nt5073-16/BAZ2BA/BAZ2BA-x839/BAZ2BA-x839_2_0001.cbf ------------------- Autoindexing SWEEP1 -------------------- All possible indexing solutions: oC 83.40 96.70 57.90 90.00 90.00 90.00 mC 83.40 96.70 57.90 90.00 90.00 90.00 mP 63.70 57.90 64.00 90.00 98.40 90.00 aP 57.90 63.70 64.00 98.40 90.00 90.00 Indexing solution: oC 83.40 96.70 57.90 90.00 90.00 90.00 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 1800 Standard Deviation in pixel range: 0.400000 1.130000 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooo%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%oooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Maximum relative deviation in cell: 0.005 Mosaic spread: 0.111 < 0.161 < 0.267 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 1800 Standard Deviation in pixel range: 0.390000 1.110000 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooo%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%oooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Maximum relative deviation in cell: 0.005 Mosaic spread: 0.114 < 0.114 < 0.114 ------------------ Preparing xBAZ2BAx8392 ------------------ ------------------- Scaling xBAZ2BAx8392 ------------------- Excluding outlier reflections Z > 0.00 ------------------- Scaling xBAZ2BAx8392 ------------------- Excluding outlier reflections Z > 0.00 ------------------- Scaling xBAZ2BAx8392 ------------------- Excluding outlier reflections Z > 0.00 ------------------- Scaling xBAZ2BAx8392 ------------------- Resolution for sweep SAD/SWEEP1: 2.04 ------------------- Scaling xBAZ2BAx8392 ------------------- Excluding outlier reflections Z > 0.00 ------------------- Scaling xBAZ2BAx8392 ------------------- Resolution for sweep SAD/SWEEP1: 2.04 Likely spacegroups: C 2 2 21 Reindexing to first spacegroup setting: C 2 2 21 (h,k,l) Overall twinning score: 2.39 Your data do not appear to be twinned Project: nt5073v16 Crystal: xBAZ2BAx8392 Sequence: Wavelength name: SAD Wavelength 0.92000 Sweeps: SWEEP SWEEP1 [WAVELENGTH SAD] TEMPLATE BAZ2BA-x839_2_####.cbf DIRECTORY /dls/i04-1/data/2014/nt5073-16/BAZ2BA/BAZ2BA-x839 DETECTOR dectris EXPOSURE TIME 0.050000 PHI WIDTH 0.10 IMAGES (USER) 1 to 1800 MTZ file: /dls/i04-1/data/2014/nt5073-16/tmp/BAZ2BA/BAZ2BA-x839/BAZ2BA-x839_2_/xia2-3daii-run/1400148120/xBAZ2BAx8392/SAD/SWEEP1/integrate/XDS_ASCII.HKL For nt5073v16/xBAZ2BAx8392/SAD High resolution limit 2.04 9.12 2.04 Low resolution limit 37.14 37.14 2.09 Completeness 99.5 98.5 99.5 Multiplicity 6.5 6.1 6.9 I/sigma 14.1 42.8 2.6 Rmerge 0.073 0.028 0.604 Rmeas(I) 0.088 0.032 0.717 Rmeas(I+/-) 0.086 0.032 0.711 Rpim(I) 0.034 0.012 0.272 Rpim(I+/-) 0.045 0.016 0.371 Wilson B factor 24.212 Anomalous completeness 98.7 99.2 99.2 Anomalous multiplicity 3.3 3.8 3.4 Anomalous correlation 0.124 -0.144 0.054 Anomalous slope 1.052 0.000 0.000 dF/F 0.073 dI/s(dI) 0.904 Total observations 99053 1246 7648 Total unique 15236 204 1115 Assuming spacegroup: C 2 2 21 Unit cell: 83.500 96.740 57.970 90.000 90.000 90.000 mtz format: Scaled reflections: /dls/i04-1/data/2014/nt5073-16/tmp/BAZ2BA/BAZ2BA-x839/BAZ2BA-x839_2_/xia2-3daii-run/1400148120/DataFiles/nt5073v16_xBAZ2BAx8392_free.mtz sca format: Scaled reflections (SAD): /dls/i04-1/data/2014/nt5073-16/tmp/BAZ2BA/BAZ2BA-x839/BAZ2BA-x839_2_/xia2-3daii-run/1400148120/DataFiles/nt5073v16_xBAZ2BAx8392_scaled.sca hkl format: sca_unmerged format: Scaled reflections (SAD): /dls/i04-1/data/2014/nt5073-16/tmp/BAZ2BA/BAZ2BA-x839/BAZ2BA-x839_2_/xia2-3daii-run/1400148120/DataFiles/nt5073v16_xBAZ2BAx8392_scaled_unmerged.sca Processing took 00h 06m 11s XIA2 used... ccp4 distl labelit pointless xds xia2 Here are the appropriate citations (BIBTeX in xia-citations.bib.) (1994) Acta Crystallogr. D 50, 760--763 Evans, Philip (2006) Acta Crystallographica Section D 62, 72--82 Kabsch, Wolfgang (2010) Acta Crystallographica Section D 66, 125--132 Sauter, Nicholas K. and Grosse-Kunstleve, Ralf W. and Adams, Paul D. (2004) Journal of Applied Crystallography 37, 399--409 Winter, G. (2010) Journal of Applied Crystallography 43 Zhang, Z. and Sauter, N.K. and van den Bedem, H. and Snell, G. and Deacon, A.M. (2006) J. Appl. Cryst 39, 112--119 Status: normal termination