5G0U
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 | 65.467, 114.117, 68.482 |
| Unit cell angles | 90.00, 97.62, 90.00 |
Refinement procedure
| Resolution | 67.880 - 1.730 |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.21700 |
| 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] | 67.880 | 2.000 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.060 | 0.480 |
| Number of reflections | 97637 | |
| <I/σ(I)> | 13.9 | 2.4 |
| Completeness [%] | 94.4 | 93.6 |
| Redundancy | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | PH 7.2 |
