6ITJ

Crystal structure of FGFR1 kinase domain in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	209.628, 58.603, 65.709
Unit cell angles	90.00, 107.49, 90.00

Refinement procedure

Resolution	40.202 - 1.994
R-factor	0.2014
Rwork	0.199
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zsa
RMSD bond length	0.007
RMSD bond angle	0.935
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.076	0.039	0.660
Rmeas	0.091	0.047	0.781
Rpim	0.049	0.025	0.415
Total number of observations	175256
Number of reflections	51283	2690	2532
<I/σ(I)>	6
Completeness [%]	98.7	99.2	97.6
Redundancy	3.4	3.3	3.5
CC(1/2)		0.995	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M Bis-Tris pH 6.5, 0.3M (NH4)2SO4, 15-20% PEG10000, 5% EG