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 |