5OIT
InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-01-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 104.830, 103.060, 180.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 68.500 - 2.580 |
| R-factor | 0.17 |
| Rwork | 0.168 |
| R-free | 0.19900 |
| 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] | 68.500 | 2.650 |
| High resolution limit [Å] | 2.580 | 2.580 |
| Rmerge | 0.140 | 2.019 |
| Number of reflections | 62385 | 4549 |
| <I/σ(I)> | 11.3 | 1.1 |
| Completeness [%] | 99.9 | 99.6 |
| Redundancy | 6.7 | 7 |
| CC(1/2) | 0.997 | 0.515 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M Ammonium Sulfate, 30% PEG4K. Cryo - well + 30% ethylene glycol |
