4U0J
Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with 1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE, refined with new ligand restraints
Replaces: 2H7IExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-08-05 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.1159 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 97.540, 97.540, 140.522 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 54.000 - 1.620 |
R-factor | 0.1504 |
Rwork | 0.149 |
R-free | 0.16630 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.286 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.020 | 1.720 |
High resolution limit [Å] | 1.620 | 1.620 |
Rmerge | 0.064 | 0.330 |
Number of reflections | 46805 | |
<I/σ(I)> | 10.4 | |
Completeness [%] | 92.2 | 90.5 |
Redundancy | 3.7 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 10% MPD, 50mM Na Citrate pH 6.5, Hepes pH 7.0 |