9RJN
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV32a (compound 14)
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) | 0.979260 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.460, 81.300, 95.550 |
| Unit cell angles | 90.00, 99.53, 90.00 |
Refinement procedure
| Resolution | 36.370 - 2.497 |
| R-factor | 0.2184 |
| Rwork | 0.217 |
| R-free | 0.24970 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.880 |
| 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] | 94.231 | 94.231 | 2.540 |
| High resolution limit [Å] | 2.497 | 6.778 | 2.497 |
| Rmerge | 0.148 | 0.058 | 0.740 |
| Rmeas | 0.182 | 0.071 | 0.903 |
| Rpim | 0.104 | 0.041 | 0.512 |
| Total number of observations | 108013 | 5285 | 5538 |
| Number of reflections | 39956 | 1921 | 2039 |
| <I/σ(I)> | 6.08 | 13.41 | 1.84 |
| Completeness [%] | 91.9 | 85.5 | 95.1 |
| Redundancy | 2.7 | 2.75 | 2.72 |
| CC(1/2) | 0.986 | 0.992 | 0.634 |
| Anomalous redundancy | 1.6 | 1.5 | 1.6 |
| CC(ano) | -0.202 | -0.161 | -0.114 |
| |DANO|/σ(DANO) | 0.8 | 0.7 | 0.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 MES 30% PEG 400 |
