5OIP
InhA (T2A mutant) complexed with 1-(Pyridin-3-ylmethyl)-3-(1-(pyrimidin-2-yl)piperidin-4-yl)urea
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9282 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 99.140, 99.140, 141.520 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.040 - 1.710 |
| R-factor | 0.161 |
| Rwork | 0.160 |
| R-free | 0.17300 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.990 |
| 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] | 41.340 | 1.750 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Rmerge | 0.101 | 2.876 |
| Number of reflections | 45004 | 3248 |
| <I/σ(I)> | 19.6 | 1.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 19.2 | 17.1 |
| CC(1/2) | 1.000 | 0.514 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 10% glycerol, 25% 1,2propanediol, 0.1M PO4. Cryo is well solution |
