4U0K
Crystal structure of Mycobacterium tuberculosis enoyl reductase complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
Replaces: 2H7NExperimental 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 | 2006-02-22 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.1159 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 97.057, 97.057, 140.421 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.894 - 1.900 |
| R-factor | 0.146 |
| Rwork | 0.144 |
| R-free | 0.17290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB 1P45 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.258 |
| 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] | 41.000 | 2.020 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.089 | 0.449 |
| Number of reflections | 30670 | |
| <I/σ(I)> | 9.6 | 2.6 |
| Completeness [%] | 97.6 | 96.3 |
| Redundancy | 4.3 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 6% MPD, 50 mM Na Citrate pH 6.5, 100mM Hepes pH 8.0 |
