5G0S
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 | 65.322, 112.654, 68.121 |
| Unit cell angles | 90.00, 98.23, 90.00 |
Refinement procedure
| Resolution | 57.850 - 1.740 |
| R-factor | 0.1636 |
| Rwork | 0.163 |
| R-free | 0.18580 |
| 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] | 57.900 | 2.000 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.050 | 0.380 |
| Number of reflections | 97477 | |
| <I/σ(I)> | 15.4 | 3.5 |
| Completeness [%] | 98.4 | 98.4 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | pH 7.2 |
