7OAL

Crystal structure of pseudokinase CASK in complex with compound 25

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	40.460, 67.120, 126.800
Unit cell angles	89.94, 90.01, 90.29

Refinement procedure

Resolution	46.110 - 2.170
R-factor	0.2232
Rwork	0.221
R-free	0.27440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c0i
RMSD bond length	0.010
RMSD bond angle	1.191
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]	46.110	46.110	2.250
High resolution limit [Å]	2.170	8.400	2.170
Rmerge	0.121	0.070	0.845
Rmeas	0.150	0.083	1.164
Rpim	0.081	0.043	0.637
Number of reflections	65093	1205	6077
<I/σ(I)>	6		2
Completeness [%]	92.2	99	87.1
Redundancy	3.2	3.2	3
CC(1/2)	0.990	0.991	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	9% high molecular weight PEG Smears, 0.1 M magnesium acetate, 0.1 M KCl, 0.1 M MES, pH 6.0