6AGX

The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold

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	2015-05-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	88.317, 78.270, 99.251
Unit cell angles	90.00, 96.47, 90.00

Refinement procedure

Resolution	45.220 - 2.950
R-factor	0.2537
Rwork	0.251
R-free	0.29840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j95
RMSD bond length	0.006
RMSD bond angle	1.147
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.117	0.038	0.753
Rmeas	0.147	0.048	0.956
Rpim	0.088	0.029	0.580
Number of reflections	27621	1356	1355
<I/σ(I)>	6.8
Completeness [%]	96.1	89.8	97.8
Redundancy	2.5	2.4	2.5
CC(1/2)		0.983	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	298	0.2M Ammonium sulfate, 0.1M MES pH 6.5, 30%(w/v) PEG 5000 MME