9RJI
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV29a (compound 5)
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 | 100.050, 82.140, 188.750 |
| Unit cell angles | 90.00, 95.79, 90.00 |
Refinement procedure
| Resolution | 25.590 - 1.766 |
| R-factor | 0.2191 |
| Rwork | 0.218 |
| R-free | 0.23550 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.850 |
| 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] | 63.354 | 63.354 | 1.797 |
| High resolution limit [Å] | 1.766 | 4.794 | 1.766 |
| Rmerge | 0.106 | 0.072 | 0.588 |
| Rmeas | 0.127 | 0.085 | 0.712 |
| Rpim | 0.068 | 0.045 | 0.396 |
| Total number of observations | 468017 | 25912 | 21873 |
| Number of reflections | 142969 | 7458 | 7171 |
| <I/σ(I)> | 7.78 | 15.15 | 2.09 |
| Completeness [%] | 95.9 | 97.2 | 95.8 |
| Redundancy | 3.27 | 3.47 | 3.05 |
| CC(1/2) | 0.990 | 0.991 | 0.635 |
| Anomalous redundancy | 1.8 | 1.9 | 1.6 |
| CC(ano) | -0.358 | -0.639 | -0.019 |
| |DANO|/σ(DANO) | 0.7 | 0.5 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 30% PEG 550 MME 0.1 M NaCl 0.1 M Bicine |
