4BAE
Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis
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 | 2011-04-01 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.191, 78.249, 89.750 |
| Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
| Resolution | 59.190 - 2.350 |
| R-factor | 0.1964 |
| Rwork | 0.194 |
| R-free | 0.23720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4b6c |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.150 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.800 | 2.480 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.050 | 0.420 |
| Number of reflections | 32685 | |
| <I/σ(I)> | 10.6 | 1.8 |
| Completeness [%] | 95.5 | 91.6 |
| Redundancy | 2.9 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
