6YXV

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-{3-[(2-phenylamino-5-trifluoromethyl-pyrimidin-4-ylamino)-methyl]-pyridin-2-yl}-methanesulfonamide

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	2016-12-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99998
Spacegroup name	C 1 2 1
Unit cell lengths	118.050, 77.127, 174.934
Unit cell angles	90.00, 101.34, 90.00

Refinement procedure

Resolution	171.520 - 2.298
R-factor	0.2035
Rwork	0.202
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gu6
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (19-MAR-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	171.520	2.568
High resolution limit [Å]	2.298	2.298
Rmeas	0.064	0.792
Rpim	0.035	0.427
Number of reflections	44522	2226
<I/σ(I)>	12.3
Completeness [%]	92.6
Redundancy	3.3
CC(1/2)	0.999	0.710

Crystallization Conditions

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