6DAB
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 | 2017-03-17 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.03 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.199, 101.119, 126.050 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.438 - 2.350 |
R-factor | 0.2177 |
Rwork | 0.215 |
R-free | 0.26980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.010 |
RMSD bond angle | 1.263 |
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] | 78.880 | 2.480 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.055 | 1.390 |
Rpim | 0.024 | 0.628 |
Number of reflections | 20833 | 2985 |
<I/σ(I)> | 13.7 | 1.5 |
Completeness [%] | 99.7 | 99.5 |
Redundancy | 6.3 | 5.8 |
CC(1/2) | 0.999 | 0.355 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7 | 293 | peg 3350, malonate |