7AW0

MerTK kinase domain in complex with purine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	C 2 2 21
Unit cell lengths	92.265, 93.322, 71.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.850 - 1.893
R-factor	0.204
Rwork	0.202
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal model
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.150	2.081
High resolution limit [Å]	1.890	1.893
Rmerge	0.049	1.137
Rpim	0.021	0.466
Number of reflections	18082	828
<I/σ(I)>	20.3	1.4
Completeness [%]	99.9	99.9
Redundancy	6.6	6.6
CC(1/2)	1.000	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	4.0-4.5 M sodium chloride, 0.1 M Tris pH 8.5: 16 h soak with 20 % DMSO and 20 mM compound