8E7R
Crystal Structure of FosB from Bacillus cereus with Zinc and Phosphonoacetate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-06-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.674, 67.831, 69.738 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.808 - 1.975 |
Rwork | 0.169 |
R-free | 0.22040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jh6 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.444 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.010 |
High resolution limit [Å] | 1.975 | 5.370 | 1.980 |
Rmerge | 0.160 | 0.073 | 0.583 |
Rmeas | 0.178 | 0.082 | 0.652 |
Rpim | 0.077 | 0.037 | 0.287 |
Number of reflections | 22012 | 1220 | 1054 |
<I/σ(I)> | 3.6 | ||
Completeness [%] | 99.8 | 99.5 | 99.8 |
Redundancy | 5.2 | 4.8 | 5 |
CC(1/2) | 0.994 | 0.752 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 16% PEG 3350, 125 mM magnesium formate, 5 mM phosphonoacetate |