6YI8

HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB

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	2016-02-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00001049042
Spacegroup name	P 21 21 21
Unit cell lengths	183.707, 67.198, 53.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.980 - 2.130
R-factor	0.198
Rwork	0.196
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tyg
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.980	2.230
High resolution limit [Å]	2.130	2.130
Rmerge	0.048	0.445
Rmeas	0.055	0.026
Total number of observations	155994
Number of reflections	37439	153
<I/σ(I)>	19.01	3.89
Completeness [%]	99.3	97.3
Redundancy	4.17	4.07
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	mixing 0.5 ul of protein solution (13 mg/ml in 50 mM HEPES pH 8.0, 100 mM NaCl, 3% glycerol, 1 mM TCEP and 2 mM roblitinib incubated for 1h on ice) with 0.5 ul of reservoir solution (13.5 % PEG 3350, 0.1 M (NH4)2SO4, 0.1 M NaAc pH 4.25)