6DAA
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 | 76.329, 101.920, 126.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.095 - 2.150 |
R-factor | 0.211 |
Rwork | 0.209 |
R-free | 0.25810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.089 |
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] | 79.300 | 2.270 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.058 | 1.941 |
Rpim | 0.030 | 1.018 |
Number of reflections | 26721 | 3884 |
<I/σ(I)> | 8.7 | 0.7 |
Completeness [%] | 98.8 | 99.1 |
Redundancy | 4.5 | 4.4 |
CC(1/2) | 0.998 | 0.300 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 293 | peg 3350, sodium malonate |