7NBW
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with a pyridin agonist
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 | 2019-10-04 |
Detector | DECTRIS PILATUS3 X CdTe 2M |
Wavelength(s) | 0.47690 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 121.386, 121.386, 114.839 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.620 - 2.280 |
R-factor | 0.2458 |
Rwork | 0.244 |
R-free | 0.26450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q7v |
RMSD bond length | 0.004 |
RMSD bond angle | 0.949 |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.19rc5_4047) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 105.124 | 2.500 |
High resolution limit [Å] | 2.280 | 2.280 |
Rpim | 0.016 | 0.667 |
Number of reflections | 15066 | 753 |
<I/σ(I)> | 33.9 | 1.9 |
Completeness [%] | 95.9 | 86.8 |
Redundancy | 56.4 | |
CC(1/2) | 1.000 | 0.730 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 198mM MgCl2 34.7% MPD 0.1M Tris pH 7.25 10mg/ml PqsR + 1.5 mM 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE 0.39 mM Amaranth (CAS 915-67-3) Cryo: + 20% 2,3- RR- Butandiol |