4TRO
Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with the active metabolite of isoniazid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-12-01 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.98011 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 97.434, 97.434, 139.752 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 1.400 |
| R-factor | 0.1229 |
| Rwork | 0.121 |
| R-free | 0.15127 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eny |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.174 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.720 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Number of reflections | 77041 | |
| <I/σ(I)> | 21.11 | 0.716 |
| Completeness [%] | 99.6 | 99.2 |
| Redundancy | 10.7 | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 293 | 8-10 % (v/v) 2-methyl-2,4-pentanediol, 0.1 M sodium citrate, 0.1 M Na HEPES |
