Hello,
I have several data sets which seem to loose completeness in their high-resolution shells when the HKL *.sca file is converted into an MTZ. I am using the recommended Diederichs CC1/2 cut off of 0.5, which is usually an I/s <2. I also have an usually high redundancy in these data sets, not sure if that has any effect. Here is a typical comparison of the Phenix statistics and the HKL values. Note that the resolution bins do not match, and that the Phenix refinement was truncated to 3.0Å.
PHENIX HKL2000/Scalepack
RESOLUTION RANGE COMPL total CC1/2 CC* Redn ScP-Angstrom
50.1353 - 8.8720 97 97.8 0.989 0.997 10.9 70.00 7.87
8.8720 - 7.0483 99 -
7.0483 - 6.1591 100 99.6 0.990 0.997 12.8 7.87 6.25
6.1591 - 5.5968 100 99.7 0.991 0.998 12.9 6.25 5.46
5.5968 - 5.1961 99 -
5.1961 - 4.8900 99 99.6 0.991 0.998 13.0 5.46 4.96
4.8900 - 4.6453 99 99.5 0.986 0.996 12.9 4.96 4.60
4.6453 - 4.4432 99 99.2 0.990 0.997 13.1 4.60 4.33
4.4432 - 4.2723 99 -
4.2723 - 4.1249 99 99.8 0.988 0.997 13.3 4.33 4.11
4.1249 - 3.9960 99 99.9 0.989 0.997 13.4 4.11 3.94
3.9960 - 3.8818 99 99.9 0.987 0.997 13.5 3.94 3.78
3.8818 - 3.7796 100 -
3.7796 - 3.6875 100 99.8 0.985 0.996 13.4 3.78 3.65
3.6875 - 3.6037 100 100.0 0.975 0.994 13.5 3.65 3.54
3.6037 - 3.5270 100 -
3.5270 - 3.4565 100 100.0 0.964 0.991 13.5 3.54 3.44
3.4565 - 3.3912 100 -
3.3912 - 3.3307 97 99.9 0.966 0.991 12.1 3.44 3.35
3.3307 - 3.2742 87 100.0 0.916 0.978 10.2 3.35 3.27
3.2742 - 3.2214 68 100.0 0.857 0.961 8.5 3.27 3.19
3.2214 - 3.1719 54 -
3.1719 - 3.1252 41 100.0 0.763 0.930 7.4 3.19 3.12
3.1252 - 3.0812 33 99.9 0.616 0.873 6.4 3.12 3.06
3.0812 - 3.0396 24 -
3.0396 - 3.0001 18 98.4 0.547 0.841 5.8 3.06 3.00
95.1 0.307 0.685 5.2 3.00 2.95
89.8 0.302 0.681 4.8 2.95 2.90
98.9 0.982 0.995 10.9 All reflect.
--
Yours sincerely,
Mark A. White, Ph.D.
Associate Professor of Biochemistry and Molecular Biology,
Manager, Sealy Center for Structural Biology and Molecular Biophysics
Macromolecular X-ray Laboratory,
Basic Science Building, Room 6.658A
University of Texas Medical Branch
Galveston, TX 77555-0647
Tel. (409) 747-4747
mailto://[email protected]
http://xray.utmb.edu
QQ: "Don’t persist in folly. Some people commit themselves to their errors. They commit one error and consider it constancy to go on that way."
- Baltasar Gracian (1658)
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