4JJT
The crystal structure of enoyl-CoA hydratase from Mycobacterium tuberculosis H37Rv
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97929 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 130.318, 86.874, 80.957 |
| Unit cell angles | 90.00, 126.02, 90.00 |
Refinement procedure
| Resolution | 40.445 - 2.496 |
| R-factor | 0.1823 |
| Rwork | 0.180 |
| R-free | 0.22670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | : 3P85 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.667 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.500 | 2.540 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.118 | 0.563 |
| Number of reflections | 24439 | |
| <I/σ(I)> | 18.8 | 3.1 |
| Completeness [%] | 96.0 | 99.4 |
| Redundancy | 2.7 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 297 | 0.1M sodium citrate, 20% (w/v) PEG4000, 5% (v/v) 2-propanol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 297K |
