5MTR
Crystal structure of M. tuberculosis InhA inhibited by PT512
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-06-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 87.590, 92.229, 180.531 |
| Unit cell angles | 90.00, 96.05, 90.00 |
Refinement procedure
| Resolution | 58.330 - 2.000 |
| R-factor | 0.20648 |
| Rwork | 0.205 |
| R-free | 0.23406 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x23 |
| Data reduction software | MOSFLM (5.8.0155) |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.330 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.103 | |
| Rpim | 0.072 | |
| Number of reflections | 155047 | 6972 |
| <I/σ(I)> | 6.4 | 1.9 |
| Completeness [%] | 80.3 | 73.4 |
| Redundancy | 2.9 | 2.9 |
| CC(1/2) | 0.988 | 0.446 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.6 M sodium acetate, pH 7.0 |
