8Q0T
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-18 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.968 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 88.273, 110.247, 57.862 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 68.910 - 1.800 |
| R-factor | 0.18805 |
| Rwork | 0.186 |
| R-free | 0.22420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.808 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 68.910 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.096 | |
| Rmeas | 0.110 | |
| Number of reflections | 51471 | 3078 |
| <I/σ(I)> | 12.6 | |
| Completeness [%] | 97.1 | 99.9 |
| Redundancy | 7.1 | 7.3 |
| CC(1/2) | 0.999 | 0.625 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 1.65M AmSO4, 0.1M Tris, pH 8.5, 3% PPG 400 |
