7OAJ

Crystal structure of pseudokinase CASK in complex with compound 7

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	2018-04-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.99986
Spacegroup name	P 1
Unit cell lengths	41.355, 66.844, 130.203
Unit cell angles	76.20, 89.99, 90.00

Refinement procedure

Resolution	42.150 - 1.930
R-factor	0.196
Rwork	0.195
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c0i
RMSD bond length	0.013
RMSD bond angle	1.291
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.150	42.150	2.000
High resolution limit [Å]	1.930	7.470	1.930
Rmerge	0.061	0.050	0.492
Rmeas	0.085	0.058	0.706
Rpim	0.043	0.029	0.357
Number of reflections	93376	1749	9095
<I/σ(I)>	9.9		2
Completeness [%]	91.6	99.3	90.6
Redundancy	3.9	3.9	3.9
CC(1/2)	0.996	0.995	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	9% medium molecular weight PED Smears, 0.1 M magnesium acetate, 10% ethylene glycol, 0.1 M MES, pH 6.5