8E7Q
Crystal Structure of FosB from Bacillus cereus with Zinc and 2-Phosphonopropionic acid
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 | 64.314, 68.016, 69.802 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.832 - 1.900 |
| Rwork | 0.169 |
| R-free | 0.21880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jh6 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.489 |
| 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 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.141 | 0.084 | 0.570 |
| Rmeas | 0.158 | 0.095 | 0.634 |
| Rpim | 0.069 | 0.042 | 0.274 |
| Total number of observations | 121685 | ||
| Number of reflections | 24190 | 1318 | 1182 |
| <I/σ(I)> | 3.7 | ||
| Completeness [%] | 97.6 | 95.5 | 98.3 |
| Redundancy | 5 | 4.7 | 5.1 |
| CC(1/2) | 0.990 | 0.775 |
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 2-phosphonopropionic acid |
