6E4F

Crystal structure of ARQ 531 in complex with the kinase domain of BTK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-03
Detector	DECTRIS PILATUS3 X 1M
Wavelength(s)	0.9760
Spacegroup name	P 21 21 2
Unit cell lengths	72.485, 104.422, 38.089
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.150
Rwork	0.131
R-free	0.15021
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.516
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.360	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.061	0.547
Number of reflections	113726
<I/σ(I)>	13.3
Completeness [%]	96.4
Redundancy	5.2
CC(1/2)		0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.2M imidazole pH 7.0 16% (w/v) PEG 4000 12.5% ethylene glycol