4NZ2
Crystal structure of CYP2C9 in complex with an inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0723 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 164.380, 164.380, 111.590 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.467 - 2.450 |
| R-factor | 0.2176 |
| Rwork | 0.217 |
| R-free | 0.23480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.21) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.467 | 2.510 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.067 | 0.526 |
| Total number of observations | 18974 | |
| Number of reflections | 63852 | |
| <I/σ(I)> | 13.5 | 2.9 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 293 | PEG 4000, LiSO4, Tris-HCl, DTT, glycerol, pH 8.0, VAPOR DIFFUSION, temperature 293K |
