4G44
Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-02-02 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 77.640, 77.640, 264.100 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.110 - 1.240 |
R-factor | 0.16152 |
Rwork | 0.161 |
R-free | 0.17872 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1n40 |
RMSD bond length | 0.033 |
RMSD bond angle | 3.139 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 47.110 |
High resolution limit [Å] | 1.240 |
Number of reflections | 121874 |
Completeness [%] | 96.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |