Dear Yu, before we can make suggestions, we need to know what the problem exactly is. Did the data process ok with HKL2000 and not very good with XDS, or did the data not process very well with both programs and are you comparing with previous data sets from different crystals?
XDS is very sensitive to the detector parameters and direct beam position, so if these are too far off in your XDS.INP file, data processing might not go very well. Best, Herman Von: CCP4 bulletin board [mailto:[email protected]] Im Auftrag von Yu Longjiang Gesendet: Freitag, 30. August 2013 11:00 An: [email protected] Betreff: [ccp4bb] x-ray diffraction data analysis (XDS) Dear all, I recently collected a dataset of a membrane protein. I first processed the data with HKL2000 to 2.8A ( the diffraction limit) at the beamline, and then treated the data again with XDS, although I am not familiar with this program. the quality of this data seemed not good compared with the other data we have collected before , and the electron density was worse after molecular replacement and refinement. the log file of HKL2000 is too large, so I just paste last statistics as below, the CORRECT.LP is also attached. Shell Lower Upper Average Average Norm. Linear Square limit Angstrom I error stat. Chi**2 R-fac R-fac 50.00 7.59 526.8 6.8 4.4 2.442 0.047 0.048 7.59 6.03 54.4 2.5 2.4 1.727 0.112 0.104 6.03 5.27 26.6 3.5 3.5 1.289 0.197 0.183 5.27 4.79 27.4 4.9 4.9 1.201 0.231 0.228 4.79 4.44 28.2 6.6 6.6 1.083 0.265 0.282 4.44 4.18 28.2 8.0 8.0 0.939 0.304 0.357 4.18 3.97 28.1 9.3 9.3 0.835 0.343 0.454 3.97 3.80 28.6 10.4 10.4 0.802 0.366 0.501 3.80 3.65 29.9 11.1 11.1 0.815 0.374 0.529 3.65 3.53 30.0 11.7 11.6 0.824 0.384 0.550 3.53 3.42 30.2 12.1 12.0 0.812 0.386 0.557 3.42 3.32 29.8 12.2 12.2 0.817 0.389 0.565 3.32 3.23 29.3 12.3 12.3 0.797 0.387 0.558 3.23 3.15 28.4 12.3 12.3 0.802 0.387 0.559 3.15 3.08 27.5 12.2 12.2 0.777 0.383 0.556 3.08 3.02 26.7 12.0 12.0 0.762 0.383 0.551 3.02 2.96 25.6 11.8 11.7 0.773 0.387 0.562 2.96 2.90 25.1 11.7 11.6 0.734 0.379 0.543 2.90 2.85 24.0 11.5 11.5 0.731 0.384 0.548 2.85 2.80 23.7 11.5 11.5 0.754 0.383 0.551 All reflections 56.0 9.5 9.4 1.364 0.100 0.056 Any suggestion and comment about this dataset is greatly appreciated. Thanks a lot! YU
