Dear all,
I recently tested a novel merging tool for crystallography data called Careless (https://github.com/rs-station/careless).
When I used it on our 2.6 A-resolution structure in the I23 space group with a lipid bound structure, I noticed that the electron density surrounding the acyl chain was significantly improved.
However, I am concerned about the Wilson B-factor. The Phenix.table_one tool reports that the Wilson B-factor of the merged mtz file is -0.91. Phenix.Xtriage warns that a negative Wilson B-factor can be an indication of unusual pathology or artificial manipulation.
Has anyone else encountered similar conditions? Are there any circumstances in which a negative Wilson B-factor can be rationalized?
Thank you,
Gyuhyeok
P.S. Here is the part of the output of Phenix.table_one.
| Wavelength | 1.0000 |
| Resolution range | 37.98 - 2.60 (2.69 - 2.60) |
| Space group | I 2 3 |
| Unit cell | 161.128 161.128 161.128 90 90 90 |
| Total reflections | 886846 (79364) |
| Unique reflections | 21520 (2135) |
| Multiplicity | 41.2 (37.2) |
| Completeness (%) | 99.95 (100.00) |
| Mean I/sigma(I) | 14.2 (0.8) |
| Wilson B-factor | -0.91 |
| R-merge | 0.240 (4.566) |
| R-meas | 0.243 (4.629) |
| R-pim | 0.038 (0.757) |
| CC1/2 | 0.998 (0.362) |
| CC* | 0.999 (0.729) |
PhD student
Department of Chemistry
Gwangju Institute of Science and Technology (GIST)
123 Cheomdangwagi-ro, Buk-gu, Gwangju, 61005Republic of Korea
Tel. +82 62-715-4633
e-mail: [email protected]
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