Environment configuration... Python => /usr/local/xtal/ccp4/ccp4-7.0/libexec/python2.7 CCTBX => /usr/local/xtal/ccp4/ccp4-7.0/lib/py2/site-packages CCP4 => /usr/local/xtal/ccp4/ccp4-7.0 CLIBD => /usr/local/xtal/ccp4/ccp4-7.0/lib/data CCP4_SCR => /tmp/tmpt3wSYW Starting directory: /home/scg34/Projects/HOPS/VPS39_RING/151206_I04/peak_hr_1to300 Working directory: /home/scg34/Projects/HOPS/VPS39_RING/151206_I04/peak_hr_1to300 Free space: 10509.82 GB Host: diamond Contact: xia2.support@gmail.com XIA2 0.5.902-gffa11588-dials-1.14 DIALS 1.14.13-g10ecfbb15-release CCP4 7.0.078 Command line: xia2 pipeline=dials image=/data/20151206_Diamond_I04/4024/4024_h12_x1/peak_hr/4024_h12_x1_pkhr_2_0001.cbf:1:300 space_group=P4222 atom=Zn project=mx11235v49 crystal=x4024h12x1pkhr2_1to300 freer_file=peak_hr_freeR.mtz xia2.settings.resolution.d_min=2.9 -------------------- Spotfinding SWEEP1 -------------------- 10937 spots found on 300 images (max 226 / bin) * * * * * * * * ** **** * **** * * *** * * ** ** * ************************ ****** ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ 1 image 300 ------------------- Autoindexing SWEEP1 -------------------- All possible indexing solutions: tP 104.17 104.17 39.43 90.00 90.00 90.00 Indexing solution: tP 104.17 104.17 39.43 90.00 90.00 90.00 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 300 Standard Deviation in pixel range: 0.23 0.34 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Mosaic spread: 0.070 < 0.070 < 0.070 ------------- Preparing x4024h12x1pkhr2_1to300 ------------- -------------- Scaling x4024h12x1pkhr2_1to300 -------------- Resolution limit for SAD: 2.90 (user provided) ------------------- Unit cell refinement ------------------- 1to300SAD: 104.18 104.18 39.42 90.00 90.00 90.00 Overall twinning score: 2.73 Your data do not appear twinned Project: mx11235v49 Crystal: x4024h12x1pkhr2_1to300 Sequence: Wavelength name: SAD Wavelength 1.28096 Sweeps: SWEEP SWEEP1 [WAVELENGTH SAD] TEMPLATE 4024_h12_x1_pkhr_2_####.cbf DIRECTORY /data/20151206_Diamond_I04/4024/4024_h12_x1/peak_hr IMAGES (USER) 1 to 300 MTZ file: /home/scg34/Projects/HOPS/VPS39_RING/151206_I04/peak_hr_1to300/x4024h12x1pkhr2_1to300/SAD/SWEEP1/integrate/dials_integrated.mtz For mx11235v49/x4024h12x1pkhr2_1to300/SAD Overall Low High High resolution limit 2.90 7.86 2.90 Low resolution limit 46.59 46.60 2.95 Completeness 99.3 96.7 100.0 Multiplicity 4.1 3.5 4.3 I/sigma 10.1 25.7 0.9 Rmerge(I) 0.075 0.050 1.178 Rmerge(I+/-) 0.058 0.035 1.020 Rmeas(I) 0.086 0.058 1.344 Rmeas(I+/-) 0.073 0.044 1.306 Rpim(I) 0.041 0.030 0.632 Rpim(I+/-) 0.043 0.026 0.803 CC half 0.996 0.997 0.602 Wilson B factor 92.393 Anomalous completeness 96.8 98.7 99.0 Anomalous multiplicity 2.3 2.3 2.3 Anomalous correlation 0.580 0.703 -0.144 Anomalous slope 1.175 dF/F 0.097 dI/s(dI) 1.209 Total observations 21099 1024 1058 Total unique 5148 295 247 Assuming spacegroup: P 42 2 2 Unit cell (with estimated std devs): 104.1784(12) 104.1784(12) 39.4229(4) 90.0 90.0 90.0 mtz format: Scaled reflections: /home/scg34/Projects/HOPS/VPS39_RING/151206_I04/peak_hr_1to300/DataFiles/mx11235v49_x4024h12x1pkhr2_1to300_free.mtz mtz_unmerged format: Scaled reflections (SAD): /home/scg34/Projects/HOPS/VPS39_RING/151206_I04/peak_hr_1to300/DataFiles/mx11235v49_x4024h12x1pkhr2_1to300_scaled_unmerged.mtz sca format: Scaled reflections (SAD): /home/scg34/Projects/HOPS/VPS39_RING/151206_I04/peak_hr_1to300/DataFiles/mx11235v49_x4024h12x1pkhr2_1to300_scaled.sca sca_unmerged format: Scaled reflections (SAD): /home/scg34/Projects/HOPS/VPS39_RING/151206_I04/peak_hr_1to300/DataFiles/mx11235v49_x4024h12x1pkhr2_1to300_scaled_unmerged.sca Processing took 00h 01m 30s XIA2 used... aimless, ccp4, dials, pointless, xia2 Here are the appropriate citations (BIBTeX in xia2-citations.bib.) Evans, P. (2006) Acta Cryst. D62, 72-82. Evans, P. R. and Murshudov, G. N. (2013) Acta Cryst. D69, 1204-1214. Winn, M. D. et al. (2011) Acta Cryst. D67, 235-242. Winter, G. (2010) J. Appl. Cryst. 43, 186-190. Winter, G. et al. (2018) Acta Cryst. D74, 85-97. Status: normal termination