9RJK
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV41a (compound 11)
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 | P 1 21 1 |
| Unit cell lengths | 82.070, 81.350, 95.480 |
| Unit cell angles | 90.00, 99.41, 90.00 |
Refinement procedure
| Resolution | 94.190 - 1.658 |
| R-factor | 0.1864 |
| Rwork | 0.185 |
| R-free | 0.20500 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.970 |
| 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] | 94.194 | 94.194 | 1.687 |
| High resolution limit [Å] | 1.658 | 4.500 | 1.658 |
| Rmerge | 0.066 | 0.051 | 0.905 |
| Rmeas | 0.079 | 0.060 | 1.085 |
| Rpim | 0.042 | 0.033 | 0.592 |
| Total number of observations | 498200 | 25388 | 23114 |
| Number of reflections | 146260 | 7445 | 7265 |
| <I/σ(I)> | 9.4 | 21.62 | 1.42 |
| Completeness [%] | 99.7 | 99.1 | 99.7 |
| Redundancy | 3.41 | 3.41 | 3.18 |
| CC(1/2) | 0.995 | 0.993 | 0.613 |
| Anomalous redundancy | 1.8 | 1.8 | 1.7 |
| CC(ano) | -0.043 | -0.118 | 0.040 |
| |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 | 30% (v/v) PEG 300 0.1 M MES |
