5G0W
InhA in complex with a DNA encoded library hit
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 | 2014-05-21 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.428, 112.729, 67.970 |
| Unit cell angles | 90.00, 97.66, 90.00 |
Refinement procedure
| Resolution | 57.830 - 1.790 |
| R-factor | 0.166 |
| Rwork | 0.165 |
| R-free | 0.19450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d0r |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.800 | 2.070 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.080 | 0.450 |
| Number of reflections | 90585 | |
| <I/σ(I)> | 11.5 | 3.2 |
| Completeness [%] | 98.6 | 99.1 |
| Redundancy | 3.5 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | pH 7.2 |
