9D6J
Nitrile hydratase BR52K mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2022-11-10 |
| Detector | MAR CCD 300 mm |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 65.895, 65.895, 184.943 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.550 - 1.470 |
| R-factor | 0.1972 |
| Rwork | 0.196 |
| R-free | 0.22790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.741 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21rc1_5156: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.550 | 1.494 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.066 | 0.932 |
| Rmeas | 0.069 | 0.977 |
| Rpim | 0.021 | 0.291 |
| Number of reflections | 79376 | 3868 |
| <I/σ(I)> | 18.4 | |
| Completeness [%] | 98.9 | |
| Redundancy | 10.8 | 11 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 1.2 M sodium citrate tribasic in 0.1 M HEPES at pH 7.5 |
