5VCE
Crystal structure of the cysteine depleted CYP3A4 bound to ritonavir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 103 |
Detector technology | CCD |
Collection date | 2015-10-24 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.370, 100.710, 129.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.430 - 2.200 |
R-factor | 0.24191 |
Rwork | 0.240 |
R-free | 0.27522 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.381 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.430 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Number of reflections | 25852 | |
<I/σ(I)> | 9.4 | 1.1 |
Completeness [%] | 99.4 | 99.7 |
Redundancy | 4.3 | |
CC(1/2) | 0.996 | 0.549 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7.5 | 298 | PEG4000 |