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 |
