8DYC
Human CYP3A4 bound to a substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 103 |
Detector technology | PIXEL |
Collection date | 2013-12-02 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.9789 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 78.069, 101.239, 130.160 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.822 - 2.400 |
R-factor | 0.187 |
Rwork | 0.184 |
R-free | 0.24580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tqn |
RMSD bond length | 0.009 |
RMSD bond angle | 1.053 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.910 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.082 | 1.719 |
Rpim | 0.042 | 0.878 |
Number of reflections | 20233 | 2963 |
<I/σ(I)> | 7.6 | 1.1 |
Completeness [%] | 98.8 | 99.7 |
Redundancy | 4.5 | 4.7 |
CC(1/2) | 0.998 | 0.362 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.1 M DL-malic acid pH 7.0, 12% polyethylene 3350 glycol |