8OYQ

Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK13

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)	0.97951
Spacegroup name	P 1 21 1
Unit cell lengths	40.962, 59.201, 66.259
Unit cell angles	90.00, 97.16, 90.00

Refinement procedure

Resolution	44.031 - 1.800
Rwork	0.184
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.071
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.740	1.847
High resolution limit [Å]	1.800	1.800
Rmerge	0.045	0.172
Rmeas	0.054	0.205
Rpim	0.029	0.109
Number of reflections	28452	2050
<I/σ(I)>	23.1
Completeness [%]	97.3
Redundancy	6.5	6.9
CC(1/2)	0.999	0.988

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