6YQ1

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033226
Spacegroup name	C 1 2 1
Unit cell lengths	112.532, 75.749, 173.265
Unit cell angles	90.00, 102.37, 90.00

Refinement procedure

Resolution	169.250 - 1.784
R-factor	0.1845
Rwork	0.183
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gu6
RMSD bond length	0.008
RMSD bond angle	0.890
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]	169.250	2.021
High resolution limit [Å]	1.784	1.784
Rmeas	0.087	0.686
Number of reflections	82421	4121
<I/σ(I)>	10.5
Completeness [%]	93.2
Redundancy	4.1
CC(1/2)	0.998	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	15% PEG 3350, 0.2 M Na acetate