9RJP
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV25a (compound 15)
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 | 82.120, 81.180, 95.620 |
| Unit cell angles | 90.00, 99.89, 90.00 |
Refinement procedure
| Resolution | 31.400 - 2.145 |
| R-factor | 0.2109 |
| Rwork | 0.210 |
| R-free | 0.23160 |
| 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] | 61.495 | 61.495 | 2.182 |
| High resolution limit [Å] | 2.145 | 5.820 | 2.145 |
| Rmerge | 0.119 | 0.045 | 0.940 |
| Rmeas | 0.143 | 0.054 | 1.115 |
| Rpim | 0.077 | 0.029 | 0.593 |
| Total number of observations | 209465 | 11708 | 11618 |
| Number of reflections | 62851 | 3412 | 3326 |
| <I/σ(I)> | 8.76 | 22.87 | 1.74 |
| Completeness [%] | 92.4 | 97.2 | 98.9 |
| Redundancy | 3.33 | 3.43 | 3.49 |
| CC(1/2) | 0.994 | 0.997 | 0.653 |
| Anomalous redundancy | 1.8 | 1.8 | 1.8 |
| CC(ano) | -0.058 | -0.233 | 0.000 |
| |DANO|/σ(DANO) | 0.8 | 0.8 | 0.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M MES 30 % PEG 300 |
