5OIL
InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-07-20 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 97.500, 97.500, 140.320 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.770 - 2.760 |
| R-factor | 0.157 |
| Rwork | 0.154 |
| R-free | 0.23000 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.160 |
| 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] | 46.770 | 2.950 |
| High resolution limit [Å] | 2.760 | 2.760 |
| Rmerge | 0.251 | 0.884 |
| Number of reflections | 10717 | 1885 |
| <I/σ(I)> | 9.6 | 2.6 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 7.2 | 7.4 |
| CC(1/2) | 0.986 | 0.818 |
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. |
