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