6YVY

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide

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	2017-04-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99977
Spacegroup name	C 1 2 1
Unit cell lengths	113.974, 75.856, 172.640
Unit cell angles	90.00, 102.66, 90.00

Refinement procedure

Resolution	56.490 - 1.918
R-factor	0.2151
Rwork	0.214
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gu6
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (19-MAR-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.490	1.978
High resolution limit [Å]	1.918	1.918
Rmeas	0.080	0.872
Rpim	0.035	0.366
Number of reflections	88953	4447
<I/σ(I)>	11.9	1.7
Completeness [%]	85.6
Redundancy	4.9	5.1
CC(1/2)	0.997	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	15% PEG 3350