9RJG
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin (compound 1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-07-22 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.96770 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.230, 82.500, 188.410 |
| Unit cell angles | 90.00, 95.89, 90.00 |
Refinement procedure
| Resolution | 62.470 - 1.711 |
| R-factor | 0.1736 |
| Rwork | 0.172 |
| R-free | 0.19440 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.940 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.472 | 62.472 | 1.741 |
| High resolution limit [Å] | 1.711 | 4.644 | 1.711 |
| Rmerge | 0.092 | 0.047 | 0.895 |
| Rmeas | 0.100 | 0.052 | 0.974 |
| Rpim | 0.039 | 0.020 | 0.379 |
| Total number of observations | 1030449 | 52674 | 52707 |
| Number of reflections | 162423 | 8403 | 8079 |
| <I/σ(I)> | 12.64 | 32.55 | 2.17 |
| Completeness [%] | 98.8 | 99.8 | 99.5 |
| Redundancy | 6.34 | 6.27 | 6.52 |
| CC(1/2) | 0.998 | 0.998 | 0.637 |
| Anomalous redundancy | 3.2 | 3.3 | 3.3 |
| CC(ano) | -0.099 | -0.087 | -0.002 |
| |DANO|/σ(DANO) | 0.8 | 0.7 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.1 | 293 | InhA at 4-8 mg/ml 30% (v/v) PEG 300 0.1 M MES |
