4Q9S

Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	200
Detector technology	PIXEL
Collection date	2010-08-05
Detector	PSI PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	45.840, 47.200, 63.160
Unit cell angles	90.00, 99.32, 90.00

Refinement procedure

Resolution	18.600 - 2.070
R-factor	0.1784
Rwork	0.176
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.040
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.9.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.200	47.200	2.072
High resolution limit [Å]	2.070	9.559	2.065
Rmerge		0.028	0.498
Number of reflections	16304
<I/σ(I)>		28.8	4.8
Completeness [%]	90.0	98.9	98.8
Redundancy		2.9	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	290	Na acetate, PEG MME2000, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K