4OB1
Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Co-crystallization
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 | 2012-08-22 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 65.870, 65.870, 186.150 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.060 - 1.631 |
| R-factor | 0.1433 |
| Rwork | 0.142 |
| R-free | 0.16580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.829 |
| 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] | 36.060 | 1.720 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.060 | 0.207 |
| Number of reflections | 59389 | |
| <I/σ(I)> | 7.6 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.6 | 6.3 |
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 |
