5MTP
Crystal structure of M. tuberculosis InhA inhibited by PT514
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 | 88.039, 92.305, 181.161 |
| Unit cell angles | 90.00, 96.45, 90.00 |
Refinement procedure
| Resolution | 47.080 - 2.000 |
| R-factor | 0.15608 |
| Rwork | 0.155 |
| R-free | 0.17781 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x23 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.255 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.080 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.096 | |
| Rpim | 0.060 | |
| Number of reflections | 184367 | 9526 |
| <I/σ(I)> | 9.6 | |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 0.997 | 0.455 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 3 M NaCl, 100 mM Tris pH 9.0 |
