7TZA

Structure of PQS Response Protein PqsE in complex with N-(4-(3-neopentylureido)phenyl)-1H-indazole-7-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-08
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	61.109, 61.109, 146.306
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.200 - 2.100
R-factor	0.1875
Rwork	0.186
R-free	0.21950
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7kgx
RMSD bond length	0.007
RMSD bond angle	0.915
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.4)
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	13.200	13.200	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.075	0.031	0.432
Rmeas	0.083	0.034	0.518
Rpim	0.035	0.014	0.281
Total number of observations	95747	1170	3601
Number of reflections	18595	200	1293
<I/σ(I)>	14.7	45.1	2.6
Completeness [%]	97.0	68.5	85.3
Redundancy	5.1	5.8	2.8
CC(1/2)	0.998	0.998	0.769

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, 15% (v/v) 2-propanol