4NY4
Crystal structure of CYP3A4 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 | 2008-03-19 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0723 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 78.548, 101.692, 132.422 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.220 - 2.950 |
R-factor | 0.2502 |
Rwork | 0.249 |
R-free | 0.27320 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.220 | 3.110 |
High resolution limit [Å] | 2.950 | 2.950 |
Rmerge | 0.061 | 0.633 |
Total number of observations | 11364 | |
Number of reflections | 11344 | |
<I/σ(I)> | 16.8 | 2.9 |
Completeness [%] | 98.8 | 100 |
Redundancy | 6.7 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.2 | 293 | PEG 4000, CaCl2, glycerol, pH 7.2, VAPOR DIFFUSION, temperature 293K |