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