5A1P
Crystal structure of cytochrome P450 3A4 bound to progesterone and citrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 108 |
Detector technology | CCD |
Collection date | 2013-12-02 |
Detector | MARRESEARCH |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.340, 102.170, 125.590 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.670 - 2.500 |
R-factor | 0.195 |
Rwork | 0.191 |
R-free | 0.27790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tqn |
RMSD bond length | 0.011 |
RMSD bond angle | 1.610 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.850 | 2.600 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.090 | 0.680 |
Number of reflections | 16864 | |
<I/σ(I)> | 8.2 | 1.8 |
Completeness [%] | 96.5 | 97.7 |
Redundancy | 4.7 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.4 | 6% PEG 3350, 20 MM BIS-TRIS PROPANE PH 6.4, 12 MM AMMONIUM CITRATE, 5% GLYCEROL |