4OB0
Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Phenyl Boronic Acid
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 | 65.680, 65.680, 185.691 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.960 - 1.200 |
R-factor | 0.1541 |
Rwork | 0.152 |
R-free | 0.18610 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.079 |
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] | 30.960 | 1.260 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.085 | 0.679 |
Number of reflections | 139129 | |
<I/σ(I)> | 9.4 | 1.4 |
Completeness [%] | 95.4 | 71 |
Redundancy | 6.2 | 2.9 |
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 Phenyl Boronic Acid, pH 7.5, EVAPORATION, temperature 276K |