5JFO
Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-02-20 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.161, 104.239, 190.847 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.686 - 2.907 |
| R-factor | 0.1988 |
| Rwork | 0.197 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eny |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.726 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.7.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.000 |
| High resolution limit [Å] | 2.900 | 6.240 | 2.900 |
| Rmerge | 0.101 | 0.039 | 0.866 |
| Total number of observations | 152228 | ||
| Number of reflections | 39516 | ||
| <I/σ(I)> | 9.8 | ||
| Completeness [%] | 98.0 | 98.9 | 97.9 |
| Redundancy | 3.9 | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 1.1 M Sodium malonate, 0.1 M Hepes pH 7.0, 0.5% (v/v) Jeffamine ED-2001 pH 7.0 |
