6YT6

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-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	2019-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00001
Spacegroup name	P 1
Unit cell lengths	45.348, 51.345, 67.069
Unit cell angles	99.36, 102.89, 92.50

Refinement procedure

Resolution	64.350 - 1.537
R-factor	0.1911
Rwork	0.190
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gu6
RMSD bond length	0.008
RMSD bond angle	0.880
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]	64.350	1.639
High resolution limit [Å]	1.537	1.537
Rmeas	0.040
Rpim	0.028	0.764
Number of reflections	56803	2838
<I/σ(I)>	10.5
Completeness [%]	82.7
Redundancy	1.9
CC(1/2)	0.999	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	294	16-20 % PEG 3350, 0.1 M TRIS, pH 9.0