5HIQ
Crystal Structure of PQS Response Protein PqsE in Complex with 2-(1H-pyrrol-1-yl)benzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-09-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 60.880, 60.880, 146.212 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.763 - 2.100 |
R-factor | 0.1954 |
Rwork | 0.193 |
R-free | 0.23590 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2q0i |
RMSD bond length | 0.011 |
RMSD bond angle | 0.455 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.12) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.763 | 42.760 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.195 | 0.061 | 1.376 |
Rpim | 0.061 | 0.022 | 0.430 |
Total number of observations | 212632 | 2515 | 17142 |
Number of reflections | 19077 | ||
<I/σ(I)> | 10.3 | 32.6 | 2 |
Completeness [%] | 100.0 | 99.2 | 100 |
Redundancy | 11.1 | 8.1 | 11.3 |
CC(1/2) | 0.996 | 0.996 | 0.425 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 100 mM HEPES, 200 mM MgCl2, 31% PEG400 |