4TRJ
Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide, refined with new ligand restraints
Replaces: 2H7LExperimental 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 | 2005-08-23 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.1159 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 97.551, 97.551, 140.346 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 53.980 - 1.730 |
| R-factor | 0.1426 |
| Rwork | 0.141 |
| R-free | 0.17370 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.363 |
| Data reduction software | DENZO |
| Phasing software | CNS |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.000 | 1.840 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.110 | 0.330 |
| Number of reflections | 41790 | |
| <I/σ(I)> | 6.8 | 2.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.4 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 295 | 8% MPD, 50mM Na Citrate pH 6.5, 100mM HEPES pH 7.8 |
