6DA5
Human CYP3A4 bound to an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 103 |
Detector technology | PIXEL |
Collection date | 2017-11-19 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 76.359, 101.730, 125.540 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.070 - 2.250 |
R-factor | 0.2198 |
Rwork | 0.216 |
R-free | 0.29390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.008 |
RMSD bond angle | 1.148 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.040 | 2.370 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.051 | 1.088 |
Rpim | 0.028 | 0.549 |
Number of reflections | 21740 | 3155 |
<I/σ(I)> | 9.5 | 1 |
Completeness [%] | 93.1 | 93.7 |
Redundancy | 3.6 | 3.3 |
CC(1/2) | 0.998 | 0.549 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 293 | peg 3350, sodium malonate |