5OIC
InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-12-01 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 97.270, 97.270, 139.920 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.090 - 1.870 |
| R-factor | 0.152 |
| Rwork | 0.151 |
| R-free | 0.18200 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.980 |
| 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] | 72.170 | 2.050 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.112 | 0.731 |
| Number of reflections | 32910 | 7730 |
| <I/σ(I)> | 17.8 | 3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.8 | 7.7 |
| CC(1/2) | 0.999 | 0.900 |
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. |
