2X23
crystal structure of M. tuberculosis InhA inhibited by PT70
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-09-05 |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.480, 90.270, 89.560 |
| Unit cell angles | 90.00, 118.76, 90.00 |
Refinement procedure
| Resolution | 78.567 - 1.807 |
| R-factor | 0.169 |
| Rwork | 0.168 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.534 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.570 | 1.900 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.100 | 0.440 |
| Number of reflections | 112937 | |
| <I/σ(I)> | 6.1 | 1.7 |
| Completeness [%] | 92.5 | 77.8 |
| Redundancy | 1.6 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 12-16% (W/V) PEG 4000, 1% DMSO, 250MM AMMONIUM ACETATE, 100MM ADA PH 6.8 |
