3TT0

Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	209.110, 50.600, 66.900
Unit cell angles	90.00, 107.27, 90.00

Refinement procedure

Resolution	25.860 - 2.800
R-factor	0.2074
Rwork	0.204
R-free	0.26070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.127
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX (1.7_650)
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.151	0.495
Number of reflections	16610
<I/σ(I)>	9.2	2.4
Completeness [%]	99.2	98.8
Redundancy	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	CRYSTALLIZED FROM RESERVOIR CONTAINING 18-28% (V:V) PEG-MME 5000, 0.2 M AMSO4, AND 0.1 M SODIUM CACODYLATE , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K