9VRY
Carbonyl reductase SxPR mutant-Q158AM198A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 79.981, 79.981, 130.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.780 - 1.850 |
| R-factor | 0.20391 |
| Rwork | 0.203 |
| R-free | 0.23118 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.454 |
| Data reduction software | HKL-3000 |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.600 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.138 | |
| Number of reflections | 35778 | 2200 |
| <I/σ(I)> | 14.6 | |
| Completeness [%] | 99.0 | |
| Redundancy | 12.2 | |
| CC(1/2) | 0.867 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.2 M Sodium acetate trihydrate 0.1 M TRIS hydrochloride pH 8.5 30% w/v Polyethylene glycol 4,000 |
