4OB3
Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila : A Reference Structure to Boronic Acid Inhibition of Nitrile Hydratase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 65.234, 65.234, 184.308 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.585 - 1.920 |
| R-factor | 0.1763 |
| Rwork | 0.175 |
| R-free | 0.20150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.093 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine: 1.8.3_1479)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.960 | 2.030 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.127 | 0.406 |
| Number of reflections | 35437 | |
| <I/σ(I)> | 8.4 | 3.8 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 5 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7.5 | 276 | 1.4 M sodium citrate tribasic, 0.1 M HEPES, 20 mM Butaneboronic Acid, pH 7.5, EVAPORATION, temperature 276K |
