4RWJ

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

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	211.674, 50.148, 66.850
Unit cell angles	90.00, 107.41, 90.00

Refinement procedure

Resolution	40.217 - 2.489
R-factor	0.2042
Rwork	0.200
R-free	0.25000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4rwi
RMSD bond length	0.002
RMSD bond angle	0.652
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	2.530
High resolution limit [Å]	2.489	6.750	2.490
Rmerge		0.029	0.342
Number of reflections	23609
<I/σ(I)>	23.397
Completeness [%]	99.0	99.7	96.9
Redundancy	3.7	3.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	0.1 M sodium cacodylate pH 6.4, 22% PEG 8000, 0.2 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K