4RWK

Crystal structure of V561M FGFR1 gatekeeper mutation (C488A, C584S, V561M) in complex with N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE (AZD4547)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	77
Detector technology	CCD
Collection date	2014-06-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	211.424, 49.397, 66.502
Unit cell angles	90.00, 107.26, 90.00

Refinement procedure

Resolution	47.982 - 2.982
R-factor	0.2439
Rwork	0.238
R-free	0.29860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4rwi
RMSD bond length	0.003
RMSD bond angle	0.673
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.030
High resolution limit [Å]	2.980	8.080	2.980
Rmerge		0.041	0.337
Number of reflections	13606
<I/σ(I)>	17.095
Completeness [%]	99.2	100	92.2
Redundancy	3.7	3.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	0.1 M MES pH 6.6, 34% PEG 8000, 0.2 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 293K