8Q0U
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 I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-24 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9159 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 87.565, 108.606, 57.525 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 68.170 - 1.800 |
R-factor | 0.19146 |
Rwork | 0.189 |
R-free | 0.23459 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.860 |
Data reduction software | autoPROC |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 68.170 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 48490 | 3026 |
<I/σ(I)> | 4.1 | |
Completeness [%] | 93.8 | |
Redundancy | 7.1 | |
CC(1/2) | 0.930 | 0.540 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1M Tris-HCl pH 8.5, 1.8 M Ammonium sulfate, 3% PPG400 |