6BD5
Crystal structure of human CYP3A4 bound to an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 103 |
Detector technology | CCD |
Collection date | 2017-05-28 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.449, 101.950, 129.180 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.015 - 2.500 |
R-factor | 0.2129 |
Rwork | 0.209 |
R-free | 0.27480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.010 |
RMSD bond angle | 1.276 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.030 | 2.640 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.057 | 3.494 |
Rpim | 0.032 | 2.125 |
Number of reflections | 17153 | 2402 |
<I/σ(I)> | 7.6 | 0.2 |
Completeness [%] | 95.5 | 93.4 |
Redundancy | 3.7 | 3.3 |
CC(1/2) | 0.997 | 0.371 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 283 | PEG 3350, malonate |