5OIF
InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-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 | 2016-02-05 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9797 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 73.390, 113.860, 65.750 |
| Unit cell angles | 90.00, 104.65, 90.00 |
Refinement procedure
| Resolution | 26.580 - 2.030 |
| R-factor | 0.1767 |
| Rwork | 0.174 |
| R-free | 0.22160 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.930 | 2.080 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.036 | 0.812 |
| Number of reflections | 32020 | 2444 |
| <I/σ(I)> | 7.2 | |
| Completeness [%] | 95.1 | 98.2 |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.976 | 0.531 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 2.17% MPD, 0.3M Mg(NO3)2, 0.1M Tris pH8 and 20% PEG2K Cryo - well soln |
