4G2G
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-27 |
Detector | Bruker Platinum 135 |
Wavelength(s) | 1.514 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 77.365, 77.365, 263.645 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 59.730 - 2.250 |
R-factor | 0.15121 |
Rwork | 0.148 |
R-free | 0.21725 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB ID 1N40 |
RMSD bond length | 0.018 |
RMSD bond angle | 2.409 |
Data reduction software | PROTEUM PLUS (PLUS) |
Data scaling software | PROTEUM PLUS (PLUS) |
Phasing software | REFMAC (5.6.0117) |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.000 | 2.350 |
High resolution limit [Å] | 2.250 | 2.250 |
Number of reflections | 21393 | |
<I/σ(I)> | 33.9 | 5.9 |
Completeness [%] | 91.8 | 81.8 |
Redundancy | 14.6 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 2M Ammonium sulphate, 0.1M Sodium cacodylate-HCl, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K |