7QAV
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound N-((2-(4-cyclopropylphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-12 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9537 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 108.728, 121.152, 112.113 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.290 - 2.650 |
R-factor | 0.2496 |
Rwork | 0.248 |
R-free | 0.28680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q7v |
RMSD bond length | 0.014 |
RMSD bond angle | 2.172 |
Data reduction software | autoPROC |
Data scaling software | autoPROC |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.900 | 2.940 |
High resolution limit [Å] | 2.650 | 2.650 |
Rpim | 0.487 | |
Number of reflections | 10629 | 531 |
<I/σ(I)> | 0.048 | 1.5 |
Completeness [%] | 91.2 | |
Redundancy | 7.2 | |
CC(1/2) | 0.998 | 0.563 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.860 M LiCl 155 mM MgCl2 0.1 M MES pH 6.1 Protein: 6.5 mg/ml Compound: 2 mM Cryoprotectant: 20% 2,3-butanediol |