7OLV

MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-31
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980073
Spacegroup name	C 2 2 21
Unit cell lengths	91.379, 92.541, 71.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.020 - 2.130
R-factor	0.2099
Rwork	0.208
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3brb
RMSD bond length	0.007
RMSD bond angle	1.145
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.020	48.070	2.337
High resolution limit [Å]	2.130	6.821	2.146
Rmerge	0.054	0.023	0.650
Rmeas	0.059	0.025	0.770
Rpim	0.023	0.010	0.405
Number of reflections	11729	585	586
<I/σ(I)>	15.8
Completeness [%]	92.3	99.3	56.6
Redundancy	6.1	5.9	3.3
CC(1/2)	0.999	1.000	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Tris pH 8.5, 4.3 M NaCl