9RJM
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative EP196 (compound 13)
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 | C 1 2 1 |
| Unit cell lengths | 100.040, 82.580, 188.610 |
| Unit cell angles | 90.00, 95.94, 90.00 |
Refinement procedure
| Resolution | 187.600 - 1.986 |
| R-factor | 0.2009 |
| Rwork | 0.200 |
| R-free | 0.22670 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| 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] | 187.598 | 187.598 | 2.020 |
| High resolution limit [Å] | 1.986 | 5.390 | 1.986 |
| Rmerge | 0.069 | 0.032 | 0.518 |
| Rmeas | 0.083 | 0.038 | 0.639 |
| Rpim | 0.046 | 0.021 | 0.369 |
| Total number of observations | 319201 | 16920 | 12351 |
| Number of reflections | 102735 | 5335 | 4878 |
| <I/σ(I)> | 11.81 | 28.41 | 2.03 |
| Completeness [%] | 97.3 | 98.3 | 91.8 |
| Redundancy | 3.11 | 3.17 | 2.53 |
| CC(1/2) | 0.997 | 0.998 | 0.644 |
| Anomalous redundancy | 1.7 | 1.7 | 1.6 |
| CC(ano) | -0.289 | -0.460 | -0.006 |
| |DANO|/σ(DANO) | 0.8 | 0.6 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 293 | 0.1 MES 0.1 MgCl2 30 % PEG 400 |
