9D6M
Nitrile hydratase BR157K 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 | 65.910, 65.910, 184.280 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.540 - 1.560 |
| R-factor | 0.1705 |
| Rwork | 0.169 |
| R-free | 0.19130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.828 |
| 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] | 19.540 | 1.583 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.067 | 0.737 |
| Rmeas | 0.070 | 0.793 |
| Rpim | 0.019 | 0.286 |
| Number of reflections | 67530 | 3352 |
| <I/σ(I)> | 20.6 | |
| Completeness [%] | 100.0 | |
| Redundancy | 13.1 | 7.2 |
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 |
