4COD
Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-07 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 100.180, 102.350, 179.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.140 - 2.400 |
| R-factor | 0.1722 |
| Rwork | 0.170 |
| R-free | 0.20640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2H7I |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.220 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 102.600 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.160 | 1.500 |
| Number of reflections | 72859 | |
| <I/σ(I)> | 10.3 | 1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.2 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 10% PEG 8K, 0.1M TRIS PH8.5 25% ETHYLENE GLYCOL USED AS CRYO. |
