8PF2

Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK16

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	40.966, 59.120, 67.064
Unit cell angles	90.00, 97.28, 90.00

Refinement procedure

Resolution	66.524 - 2.100
Rwork	0.185
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.169
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.524	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.129	1.205
Rmeas	0.154	1.451
Rpim	0.083	0.796
Number of reflections	18456	1301
<I/σ(I)>	9.2
Completeness [%]	98.8
Redundancy	6.7	6.7
CC(1/2)	0.994	0.682

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