6DAC
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 | PIXEL |
Collection date | 2017-05-27 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 76.889, 101.080, 126.319 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 78.920 - 2.550 |
R-factor | 0.2123 |
Rwork | 0.209 |
R-free | 0.27400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.111 |
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] | 78.920 | 2.690 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.096 | 2.006 |
Rpim | 0.042 | 0.770 |
Number of reflections | 16403 | 2345 |
<I/σ(I)> | 9.1 | 1.1 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 6.3 | 6.5 |
CC(1/2) | 0.996 | 0.337 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7 | 293 | peg 3350, malonate |