7KGW
Structure of PQS Response Protein PqsE in Complex N-(3-(1H-pyrazol-5-yl)phenyl)-1H-indazole-7-carboxamide
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 | 60.712, 60.712, 146.205 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.720 - 1.990 |
R-factor | 0.1674 |
Rwork | 0.165 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q0i |
RMSD bond length | 0.007 |
RMSD bond angle | 0.829 |
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] | 29.720 | 2.040 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.083 | 0.874 |
Rmeas | 0.086 | 0.905 |
Rpim | 0.022 | 0.230 |
Total number of observations | 333274 | 23983 |
Number of reflections | 22237 | 1612 |
<I/σ(I)> | 20.5 | 3.4 |
Completeness [%] | 99.9 | 98.8 |
Redundancy | 15 | 14.9 |
CC(1/2) | 0.999 | 0.860 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 0.1 M HEPES pH 7.5, 0.2 M MgCl2, 32% (w/v) PEG 400 |