6Q7U
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with HHQ
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-30 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.9184 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 116.592, 116.592, 115.328 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.249 - 3.140 |
R-factor | 0.2349 |
Rwork | 0.233 |
R-free | 0.27110 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4jvc |
Data reduction software | XDS (XDSAPP) |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14rc1_3177) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.250 | 46.250 | 3.360 |
High resolution limit [Å] | 3.140 | 8.880 | 3.140 |
Rmerge | 0.161 | 0.051 | 2.160 |
Rmeas | 0.164 | 0.053 | 2.205 |
Rpim | 0.035 | 0.012 | 0.444 |
Total number of observations | 192919 | ||
Number of reflections | 8549 | 449 | 1501 |
<I/σ(I)> | 15.9 | ||
Completeness [%] | 99.8 | 99.2 | 99.6 |
Redundancy | 22.6 | 17.2 | 24.3 |
CC(1/2) | 0.999 | 0.999 | 0.770 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.5 | 293 | 0.1 M Tris-HCl (pH 8.5), 50% (v/v) ethylene glycol, 0.2 M MgCl2, 0.1 M CsCl |