8DTD
Crystal Structure of FosB from Bacillus cereus with Zinc and Phosphonoformate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-28 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.474, 64.353, 83.942 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.070 - 1.950 |
R-factor | 0.1844 |
Rwork | 0.182 |
R-free | 0.22880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jh3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.496 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 83.750 | 83.750 | 1.820 |
High resolution limit [Å] | 1.780 | 9.100 | 1.780 |
Rmerge | 0.125 | 0.045 | 2.240 |
Rmeas | 0.131 | 0.048 | 2.343 |
Rpim | 0.036 | 0.014 | 0.666 |
Total number of observations | 387161 | 2985 | 18248 |
Number of reflections | 29716 | 278 | 1589 |
<I/σ(I)> | 14.2 | 47 | 1.2 |
Completeness [%] | 99.6 | 99.5 | 95.4 |
Redundancy | 13 | 10.7 | 11.5 |
CC(1/2) | 0.999 | 0.999 | 0.539 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | PEG 3350, Magnesium formate, pH 7.0 |