6OO9
Human CYP3A4 bound to a drug mibefradil
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 77 |
Detector technology | CCD |
Collection date | 2012-12-08 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.810, 102.750, 127.400 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.076 - 2.250 |
R-factor | 0.2021 |
Rwork | 0.199 |
R-free | 0.26070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.129 |
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] | 79.980 | 2.370 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.082 | 1.481 |
Rpim | 0.038 | 0.691 |
Number of reflections | 22832 | 17066 |
<I/σ(I)> | 8.7 | 0.9 |
Completeness [%] | 93.4 | 93.7 |
Redundancy | 5.3 | 5.1 |
CC(1/2) | 0.998 | 0.458 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | PEG 3350 |