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 |
