9RJL
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV35a (compound 12)
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 | 99.800, 82.350, 187.760 |
| Unit cell angles | 90.00, 95.67, 90.00 |
Refinement procedure
| Resolution | 63.390 - 1.699 |
| R-factor | 0.1948 |
| Rwork | 0.194 |
| R-free | 0.21610 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.870 |
| 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] | 63.392 | 63.392 | 1.728 |
| High resolution limit [Å] | 1.699 | 4.611 | 1.699 |
| Rmerge | 0.075 | 0.051 | 0.573 |
| Rmeas | 0.090 | 0.061 | 0.685 |
| Rpim | 0.049 | 0.033 | 0.371 |
| Total number of observations | 511851 | 27345 | 22826 |
| Number of reflections | 160107 | 8367 | 7452 |
| <I/σ(I)> | 9.65 | 19.87 | 2.17 |
| Completeness [%] | 96.2 | 98.2 | 90.5 |
| Redundancy | 3.2 | 3.27 | 3.06 |
| CC(1/2) | 0.996 | 0.994 | 0.643 |
| Anomalous redundancy | 1.7 | 1.7 | 1.8 |
| CC(ano) | -0.134 | -0.265 | -0.041 |
| |DANO|/σ(DANO) | 0.8 | 0.7 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 298 | 0.1 M NaCl 0.1 M Bicine 30 % PEGMME 550 |
