6GCR

Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-11-22
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.97
Spacegroup name	P 1 21 1
Unit cell lengths	46.088, 44.900, 66.400
Unit cell angles	90.00, 94.81, 90.00

Refinement procedure

Resolution	45.926 - 2.300
R-factor	0.2144
Rwork	0.223
R-free	0.26180
RMSD bond length	0.009
RMSD bond angle	1.061
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.930	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.095	0.574
Rmeas	0.117	0.708
Number of reflections	18111
<I/σ(I)>	7.9	2.4
Completeness [%]	95.6
Redundancy	2.8
CC(1/2)	0.990	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	291.1	TRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVI TENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRY MEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPT LYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKLQ