7OAK

Crystal structure of pseudokinase CASK in complex with compound 26

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	40.506, 67.147, 129.831
Unit cell angles	75.73, 89.96, 89.95

Refinement procedure

Resolution	41.940 - 2.230
R-factor	0.2246
Rwork	0.223
R-free	0.26350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c0i
RMSD bond length	0.013
RMSD bond angle	1.254
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.940	41.940	2.290
High resolution limit [Å]	2.230	9.720	2.230
Rmerge	0.143	0.081	0.784
Rmeas	0.186	0.096	1.013
Rpim	0.104	0.051	0.580
Number of reflections	59635	757	4606
<I/σ(I)>	5.8		2
Completeness [%]	92.3	98.6	92.5
Redundancy	3	3.2	2.8
CC(1/2)	0.983	0.991	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	12% high molecular weight PEG Smears, 0.1 M magnesium acetate, 0.1 M MES, pH 6.0