8P59

Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.912630
Spacegroup name	P 1 21 1
Unit cell lengths	40.824, 59.087, 65.929
Unit cell angles	90.00, 97.42, 90.00

Refinement procedure

Resolution	65.377 - 1.800
Rwork	0.181
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.963
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.380	1.847
High resolution limit [Å]	1.800	1.800
Rmerge	0.023	0.048
Rmeas	0.032	0.066
Rpim	0.022	0.045
Number of reflections	28644	1963
<I/σ(I)>	30
Completeness [%]	99.1
Redundancy	3.2	3.1
CC(1/2)	0.998	0.995

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