9D5U
Nitrile hydratase S112A mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979460 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 65.837, 65.837, 185.637 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.990 - 1.350 |
| R-factor | 0.2521 |
| Rwork | 0.239 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.048 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.990 | 1.380 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.034 | 0.470 |
| Number of reflections | 100941 | 8715 |
| <I/σ(I)> | 7.5 | |
| Completeness [%] | 97.6 | 85.2 |
| Redundancy | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 1.2 M sodium citrate tribasic in 0.1 M HEPES at pH 7.5 |
