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