5OIR
InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin-4(1H)-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-05 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 96.660, 96.660, 140.758 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.130 - 1.970 |
| R-factor | 0.154 |
| Rwork | 0.153 |
| R-free | 0.18900 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 83.710 | 2.200 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.188 | 0.803 |
| Number of reflections | 28378 | 7898 |
| <I/σ(I)> | 11.5 | 2.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.2 | 7.2 |
| CC(1/2) | 0.995 | 0.802 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 35-42% Ethoxyethanol and 0.1M Mes pH 6.5-6.8. 5% glycerol used as cryoprotectant. Crystals were soaked to obtain ligand complex. |
