8OYZ

Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK10

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	2019-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979510
Spacegroup name	P 1 21 1
Unit cell lengths	40.958, 59.133, 66.837
Unit cell angles	90.00, 97.04, 90.00

Refinement procedure

Resolution	66.333 - 1.850
Rwork	0.190
R-free	0.24240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.167
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.333	1.898
High resolution limit [Å]	1.850	1.850
Rmerge	0.064	0.161
Rmeas	0.076	0.193
Rpim	0.041	0.105
Number of reflections	26744	1883
<I/σ(I)>	23.1
Completeness [%]	98.5
Redundancy	6.6	6.6
CC(1/2)	0.998	0.991

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