Environment configuration... Python => /home/disk7/tempel/prog/ccp4-7.0/ccp4-7.0/libexec/python2.7 CCTBX => /home/disk7/tempel/prog/ccp4-7.0/ccp4-7.0/lib/py2/site-packages CCP4 => /home/disk7/tempel/prog/ccp4-7.0/ccp4-7.0 CLIBD => /home/disk7/tempel/prog/ccp4-7.0/ccp4-7.0/lib/data CCP4_SCR => /tmp/tmpUhdkBs Starting directory: /home/disk7/rharding/Projects/USP5/20180130/A/X/3d Working directory: /home/disk7/rharding/Projects/USP5/20180130/A/X/3d Free space: 3071.86 GB Contact: xia2.support@gmail.com XIA2 0.5.474-gb1e580cd-dials-1.8 DIALS 1.8.1-g1afca60c-release CCP4 7.0.050 Command line: xia2 pipeline=3d image=/home/disk2/tempcollect/Mandeep/20180129a/AV5_USP5a_2_1_01/images/AV5_USP5a_screen_0001.img:1:180 ------------------- Autoindexing SWEEP1 -------------------- All possible indexing solutions: tP 49.25 49.25 56.30 90.00 90.00 90.00 oC 69.70 69.70 56.30 90.00 90.00 90.00 oP 48.60 49.90 56.30 90.00 90.00 90.00 mC 69.70 69.70 56.30 90.00 90.00 90.00 mP 48.80 56.40 50.10 90.00 90.00 90.00 aP 48.80 50.10 56.40 90.00 90.00 90.00 Indexing solution: tP 49.17 49.17 56.67 90.00 90.00 90.00 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 180 Standard Deviation in pixel range: 1.12 1.77 Integration status per image (60/record): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Maximum relative deviation in cell: 0.007 Mosaic spread: 0.276 < 0.349 < 0.511 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 180 Standard Deviation in pixel range: 1.22 1.79 Integration status per image (60/record): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Maximum relative deviation in cell: 0.006 Mosaic spread: 0.346 < 0.346 < 0.346 -------------------- Preparing DEFAULT --------------------- Eliminating indexing solution: tP 49.25 49.25 56.30 90.00 90.00 90.00 Eliminating indexing solution: oC 69.70 69.70 56.30 90.00 90.00 90.00 ------------------- Autoindexing SWEEP1 -------------------- All possible indexing solutions: oP 48.60 49.90 56.30 90.00 90.00 90.00 mC 69.70 69.70 56.30 90.00 90.00 90.00 mP 48.80 56.40 50.10 90.00 90.00 90.00 aP 48.80 50.10 56.40 90.00 90.00 90.00 Indexing solution: oP 48.59 49.93 56.26 90.00 90.00 90.00 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 180 Standard Deviation in pixel range: 0.67 0.74 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Maximum relative deviation in cell: 0.003 Mosaic spread: 0.234 < 0.256 < 0.287 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 180 Standard Deviation in pixel range: 0.69 0.76 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Maximum relative deviation in cell: 0.002 Mosaic spread: 0.210 < 0.210 < 0.210 -------------------- Preparing DEFAULT --------------------- --------------------- Scaling DEFAULT ---------------------- Excluding outlier reflections Z > 0.00 --------------------- Scaling DEFAULT ---------------------- Excluding outlier reflections Z > 0.00 --------------------- Scaling DEFAULT ---------------------- Excluding outlier reflections Z > 0.00 --------------------- Scaling DEFAULT ---------------------- Resolution for sweep NATIVE/SWEEP1: 1.45 (cc_half > 0.5) --------------------- Scaling DEFAULT ---------------------- Excluding outlier reflections Z > 0.00 --------------------- Scaling DEFAULT ---------------------- Likely spacegroups: P 21 21 21 Reindexing to first spacegroup setting: P 21 21 21 (h,k,l) Overall twinning score: 2.06 Your data do not appear twinned Project: AUTOMATIC Crystal: DEFAULT Sequence: Wavelength name: NATIVE Wavelength 1.54178 Sweeps: SWEEP SWEEP1 [WAVELENGTH NATIVE] TEMPLATE AV5_USP5a_screen_####.img DIRECTORY /home/disk2/tempcollect/Mandeep/20180129a/AV5_USP5a_2_1_01/images IMAGES (USER) 1 to 180 MTZ file: /home/disk7/rharding/Projects/USP5/20180130/A/X/3d/DEFAULT/NATIVE/SWEEP1/integrate/INTEGRATE_reindex.mtz For AUTOMATIC/DEFAULT/NATIVE Overall Low High High resolution limit 1.45 3.93 1.45 Low resolution limit 22.19 22.19 1.48 Completeness 97.0 100.0 68.7 Multiplicity 6.2 6.4 2.4 I/sigma 22.8 66.4 1.0 Rmerge(I) 0.040 0.018 0.838 Rmerge(I+/-) 0.035 0.015 0.736 Rmeas(I) 0.043 0.020 1.042 Rmeas(I+/-) 0.042 0.018 0.986 Rpim(I) 0.017 0.007 0.601 Rpim(I+/-) 0.022 0.009 0.648 CC half 1.000 1.000 0.486 Wilson B factor 14.869 Anomalous completeness 94.6 99.1 49.3 Anomalous multiplicity 3.4 3.7 1.5 Anomalous correlation 0.204 0.290 -0.067 Anomalous slope 1.064 Total observations 150615 8815 2077 Total unique 24102 1379 849 Assuming spacegroup: P 21 21 21 Unit cell: 48.550 49.900 56.220 90.000 90.000 90.000 mtz format: Scaled reflections: /home/disk7/rharding/Projects/USP5/20180130/A/X/3d/DataFiles/AUTOMATIC_DEFAULT_free.mtz mtz_unmerged format: Scaled reflections (NATIVE): /home/disk7/rharding/Projects/USP5/20180130/A/X/3d/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged.mtz sca format: Scaled reflections (NATIVE): /home/disk7/rharding/Projects/USP5/20180130/A/X/3d/DataFiles/AUTOMATIC_DEFAULT_scaled.sca sca_unmerged format: Scaled reflections (NATIVE): /home/disk7/rharding/Projects/USP5/20180130/A/X/3d/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged.sca hkl format: Processing took 00h 09m 18s XIA2 used... ccp4, pointless, xds, xia2 Here are the appropriate citations (BIBTeX in xia2-citations.bib.) Evans, P. (2006) Acta Cryst. D62, 72-82. Kabsch, W. (2010) Acta Cryst. D66, 125-132. Winn, M. D. et al. (2011) Acta Cryst. D67, 235-242. Winter, G. (2010) J. Appl. Cryst. 43, 186-190. Status: normal termination