6BD8
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 | 2017-05-27 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 75.740, 101.290, 123.610 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.852 - 2.380 |
R-factor | 0.214 |
Rwork | 0.211 |
R-free | 0.26900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.290 |
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] | 78.350 | 2.510 |
High resolution limit [Å] | 2.380 | 2.380 |
Rmerge | 0.052 | 2.453 |
Rpim | 0.030 | 1.408 |
Number of reflections | 18695 | 2650 |
<I/σ(I)> | 8.7 | 0.4 |
Completeness [%] | 96.7 | 95.5 |
Redundancy | 3.7 | 3.6 |
CC(1/2) | 0.994 | 0.341 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 293 | PEG3350, malonate |