4K9V
Complex of CYP3A4 with a desoxyritonavir analog
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 200 |
Detector technology | CCD |
Collection date | 2012-12-08 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 77.620, 100.550, 130.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.810 - 2.600 |
R-factor | 0.21653 |
Rwork | 0.213 |
R-free | 0.29401 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nxu |
RMSD bond length | 0.010 |
RMSD bond angle | 2.013 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.200 | 2.640 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.076 | 0.549 |
Number of reflections | 58610 | |
<I/σ(I)> | 9.3 | 2.4 |
Completeness [%] | 99.6 | 99.9 |
Redundancy | 3.4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | microbatch under oil | 5.7 | 298 | PEG 3350, sodium malonate, pH 5.7, microbatch under oil, temperature 298K |