Environment configuration... XIA2_ROOT => /pf/local/xia2-1Jul2013 XIA2CORE_ROOT => /pf/local/xia2-1Jul2013/core CCP4 => /pf/local/CCP4-6.3.0/ccp4-6.3.0 CLIBD => /pf/local/CCP4-6.3.0/ccp4-6.3.0/lib/data CCP4_SCR => /tmp/tmpIi6P_S Working directory: /pf/esafs/edu/uchicago/scrosson/104681/f/julien/puk1/226_7/xia Free space: 51197.15 GB Host: hominy Build: 4276 Contact: xia2.support@gmail.com XIA2 0.3.6.0 Command line: xia2 -3da ../ ------------------- Autoindexing SWEEP1 -------------------- ------------------- Autoindexing SWEEP1 -------------------- All possible indexing solutions: tP 111.34 111.34 121.93 90.00 90.00 90.00 oC 157.38 157.57 121.95 90.00 90.00 90.00 oP 111.26 111.41 121.92 90.00 90.00 90.00 mC 157.58 157.39 121.95 90.00 89.95 90.00 mP 111.41 111.25 121.94 90.00 89.93 90.00 aP 111.28 111.42 121.95 89.93 90.00 89.93 Indexing solution: tP 111.34 111.34 121.93 90.00 90.00 90.00 ------------------- Autoindexing SWEEP1 -------------------- All possible indexing solutions: tP 111.35 111.35 121.90 90.00 90.00 90.00 oC 157.30 157.50 121.90 90.00 90.00 90.00 oP 111.30 111.40 121.90 90.00 90.00 90.00 mC 157.30 157.50 121.90 90.00 90.10 90.00 mP 111.30 121.90 111.40 90.00 90.10 90.00 aP 111.30 111.40 121.90 90.00 90.00 90.10 Indexing solution: tP 111.35 111.35 121.90 90.00 90.00 90.00 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 150 Standard Deviation in pixel range: 0.360000 0.580000 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => blank "@" => abandoned Maximum relative deviation in cell: 0.002 Mosaic spread: 0.094 < 0.101 < 0.113 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 150 Standard Deviation in pixel range: 0.360000 0.560000 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => blank "@" => abandoned Maximum relative deviation in cell: 0.002 Mosaic spread: 0.088 < 0.088 < 0.088 -------------------- 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 ---------------------- Excluding outlier reflections Z > 0.00 --------------------- 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 ---------------------- Excluding outlier reflections Z > 0.00 --------------------- 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: 1.62 --------------------- Scaling DEFAULT ---------------------- Excluding outlier reflections Z > 0.00 --------------------- Scaling DEFAULT ---------------------- Resolution for sweep NATIVE/SWEEP1: 1.66 Likely spacegroups: P 42 21 2 Reindexing to first spacegroup setting: P 42 21 2 ([h,k,l]) Overall twinning score: 2.09 Your data do not appear to be twinned Project: AUTOMATIC Crystal: DEFAULT Sequence: Wavelength name: NATIVE Wavelength 0.97872 Sweeps: SWEEP SWEEP1 [WAVELENGTH NATIVE] TEMPLATE 226_7.### DIRECTORY /pf/esafs/edu/uchicago/scrosson/104681/f/julien/puk1/226_7 DETECTOR marccd EXPOSURE TIME 2.000000 PHI WIDTH 1.00 IMAGES (USER) 1 to 150 MTZ file: /pf/esafs/edu/uchicago/scrosson/104681/f/julien/puk1/226_7/xia/DEFAULT/NATIVE/SWEEP1/integrate/XDS_ASCII.HKL For AUTOMATIC/DEFAULT/NATIVE High resolution limit 1.62 7.24 1.62 Low resolution limit 41.13 41.13 1.66 Completeness 100.0 98.6 100.0 Multiplicity 12.2 10.0 12.3 I/sigma 26.6 71.9 3.4 Rmerge 0.061 0.026 0.857 Rmeas(I) 0.066 0.029 0.928 Rmeas(I+/-) 0.066 0.029 0.933 Rpim(I) 0.019 0.009 0.262 Rpim(I+/-) 0.026 0.012 0.367 Wilson B factor 16.536 Total observations 1194288 12334 87531 Total unique 97590 1232 7128 Assuming spacegroup: P 42 21 2 Unit cell: 111.370 111.370 122.000 90.000 90.000 90.000 mtz format: Scaled reflections: /pf/esafs/edu/uchicago/scrosson/104681/f/julien/puk1/226_7/xia/DataFiles/AUTOMATIC_DEFAULT_free.mtz sca format: Scaled reflections (NATIVE): /pf/esafs/edu/uchicago/scrosson/104681/f/julien/puk1/226_7/xia/DataFiles/AUTOMATIC_DEFAULT_scaled.sca hkl format: sca_unmerged format: Scaled reflections (NATIVE): /pf/esafs/edu/uchicago/scrosson/104681/f/julien/puk1/226_7/xia/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged.sca Processing took 00h 20m 08s 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