4D7D
Cytochrome P450 3A4 bound to an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 113 |
Detector technology | CCD |
Collection date | 2013-07-27 |
Detector | ADSC CCD |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 78.138, 101.332, 127.966 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.440 - 2.760 |
R-factor | 0.20401 |
Rwork | 0.200 |
R-free | 0.27778 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tqn |
RMSD bond length | 0.009 |
RMSD bond angle | 1.934 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.400 | 2.910 |
High resolution limit [Å] | 2.760 | 2.760 |
Rmerge | 0.080 | 1.500 |
Number of reflections | 13205 | |
<I/σ(I)> | 13.7 | 1.1 |
Completeness [%] | 98.3 | 89 |
Redundancy | 9.6 | 8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 5 | MICROBATCH UNDER OIL WITH 11% PEG 3350 AND 60 MM SODIUM MALONATE PH 5.0 |