7OAI

Crystal structure of pseudokinase CASK in complex with PFE-PKIS12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	P 1
Unit cell lengths	41.454, 67.144, 127.583
Unit cell angles	89.96, 89.98, 89.92

Refinement procedure

Resolution	46.260 - 2.300
R-factor	0.1809
Rwork	0.179
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c0i
RMSD bond length	0.014
RMSD bond angle	1.465
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.260	46.260	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.108	0.051	0.527
Rmeas	0.156	0.060	0.751
Rpim	0.080	0.031	0.381
Number of reflections	57852	1825	8575
<I/σ(I)>	7		2
Completeness [%]	94.6	94.2	95.9
Redundancy	3.7	3.6	3.8
CC(1/2)	0.992	0.996	0.789

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 MES pH 6.0, 0.1 M magnesium acetate, 0.1 M KCl