6IUP

Crystal structure of FGFR4 kinase domain in complex with compound 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	42.400, 61.150, 61.400
Unit cell angles	90.00, 99.22, 90.00

Refinement procedure

Resolution	32.118 - 2.000
R-factor	0.1724
Rwork	0.169
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qqt
RMSD bond length	0.007
RMSD bond angle	0.843
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (v1.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.118	32.118	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.070	0.024	0.297
Rmeas	0.094	0.032	0.392
Total number of observations	87038
Number of reflections	40623	440	3031
<I/σ(I)>	10.38	31.92	2.88
Completeness [%]	98.7	93.6	98.9
Redundancy	2.143	2.202	2.133
CC(1/2)	0.994	0.998	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1M MES pH5.5, 0.2M Li2SO4, 18% PEG3350