4D75
Cytochrome P450 3A4 bound to an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 113 |
Collection date | 2014-09-20 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.090, 99.750, 131.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.461 - 2.250 |
R-factor | 0.2028 |
Rwork | 0.200 |
R-free | 0.25400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d6z |
RMSD bond length | 0.012 |
RMSD bond angle | 1.661 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.500 | 2.320 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.070 | 1.120 |
Number of reflections | 24435 | |
<I/σ(I)> | 9.9 | 1.3 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.7 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | VAPOR DIFFUSION SITTING DROP AGAINST 80% OF THE E3 SOLUTION FROM MORPHEUS CRYSTALLIZATION KIT (MOLECULAR DIMENSIONS), PH 7 |