7KGX
Structure of PQS Response Protein PqsE in Complex with 4-(3-(2-methyl-2-morpholinobutyl)ureido)-N-(thiazol-2-yl)benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-03 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9198 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 60.885, 60.885, 146.601 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.810 - 2.000 |
R-factor | 0.1766 |
Rwork | 0.174 |
R-free | 0.22080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q0i |
RMSD bond length | 0.007 |
RMSD bond angle | 0.843 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17-3644) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.810 | 2.060 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.115 | 1.456 |
Rmeas | 0.119 | 1.518 |
Rpim | 0.031 | 0.424 |
Total number of observations | 324985 | 18718 |
Number of reflections | 21904 | 1541 |
<I/σ(I)> | 15.5 | 1.8 |
Completeness [%] | 99.7 | 96.9 |
Redundancy | 14.8 | 12.1 |
CC(1/2) | 0.999 | 0.710 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1 M HEPES pH 7.5, 0.2 M MgCl2, 32% (w/v) PEG 400 |