8OZ9

Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-383

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979182
Spacegroup name	P 1 21 1
Unit cell lengths	41.113, 59.773, 66.609
Unit cell angles	90.00, 97.15, 90.00

Refinement procedure

Resolution	66.090 - 1.400
Rwork	0.158
R-free	0.19290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.672
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.090	1.436
High resolution limit [Å]	1.400	1.400
Rmerge	0.031	0.155
Rmeas	0.037	0.193
Rpim	0.021	0.113
Number of reflections	62916	4374
<I/σ(I)>	25.4
Completeness [%]	99.7
Redundancy	5.7	5.2
CC(1/2)	0.999	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	294.15	PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5