6YR9

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-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	2016-10-13
Detector	PSI PILATUS 6M
Wavelength(s)	0.99993
Spacegroup name	C 1 2 1
Unit cell lengths	110.222, 74.538, 172.546
Unit cell angles	90.00, 103.11, 90.00

Refinement procedure

Resolution	84.030 - 1.925
R-factor	0.193
Rwork	0.192
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gu6
RMSD bond length	0.008
RMSD bond angle	0.860
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]	84.030	2.168
High resolution limit [Å]	1.925	1.925
Rmeas	0.063	0.771
Rpim	0.045
Number of reflections	48069	2402
<I/σ(I)>	14.3
Completeness [%]	88.0
Redundancy	3.4
CC(1/2)	0.999	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	15% PEG 3350, 0.2 M Na acetate