9RJJ
Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV37a (compound 9)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.920, 82.540, 187.990 |
| Unit cell angles | 90.00, 95.79, 90.00 |
Refinement procedure
| Resolution | 30.060 - 2.080 |
| R-factor | 0.1869 |
| Rwork | 0.185 |
| R-free | 0.21800 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.900 |
| 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] | 187.030 | 187.030 | 2.116 |
| High resolution limit [Å] | 2.080 | 5.647 | 2.080 |
| Rmerge | 0.171 | 0.051 | 1.226 |
| Rmeas | 0.184 | 0.056 | 1.320 |
| Rpim | 0.069 | 0.021 | 0.486 |
| Total number of observations | 616955 | 31991 | 32532 |
| Number of reflections | 87988 | 4720 | 4503 |
| <I/σ(I)> | 8.92 | 26.61 | 1.66 |
| Completeness [%] | 96.3 | 99.8 | 99.9 |
| Redundancy | 7.01 | 6.78 | 7.22 |
| CC(1/2) | 0.996 | 0.998 | 0.643 |
| Anomalous redundancy | 3.6 | 3.6 | 3.6 |
| CC(ano) | -0.021 | -0.096 | -0.012 |
| |DANO|/σ(DANO) | 0.8 | 0.8 | 0.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 30% PEG 550 MME 0.1 M NaCl 0.1 M Bicine |
