9RJH
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV26a (compound 4)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-22 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.640, 82.290, 187.990 |
| Unit cell angles | 90.00, 95.84, 90.00 |
Refinement procedure
| Resolution | 24.980 - 1.712 |
| R-factor | 0.1761 |
| Rwork | 0.175 |
| R-free | 0.19800 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.950 |
| 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] | 187.014 | 187.014 | 1.741 |
| High resolution limit [Å] | 1.712 | 4.646 | 1.712 |
| Rmerge | 0.093 | 0.054 | 0.655 |
| Rmeas | 0.110 | 0.064 | 0.781 |
| Rpim | 0.059 | 0.035 | 0.421 |
| Total number of observations | 550601 | 26873 | 26391 |
| Number of reflections | 159535 | 8188 | 7918 |
| <I/σ(I)> | 9.03 | 18.77 | 2.27 |
| Completeness [%] | 98.1 | 98.1 | 97.7 |
| Redundancy | 3.45 | 3.28 | 3.33 |
| CC(1/2) | 0.994 | 0.994 | 0.612 |
| Anomalous redundancy | 1.8 | 1.7 | 1.7 |
| CC(ano) | -0.037 | -0.092 | -0.028 |
| |DANO|/σ(DANO) | 0.8 | 0.8 | 0.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | Inh4 4-8 mg/ml 30% PEG 550 MME 0.1 M NaCl 0.1 M Bicine |
