7K0V

Crystal structure of bRaf in complex with inhibitor GNE-0749

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	93
Detector technology	PIXEL
Collection date	2016-07-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	87.254, 115.354, 119.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.270 - 1.930
R-factor	0.1867
Rwork	0.184
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c4c
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_final)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.270	48.120	2.500
High resolution limit [Å]	1.930	7.490	2.370
Rmerge	0.110	0.029	0.825
Rmeas	0.120	0.031	0.898
Rpim	0.046	0.013	0.351
Total number of observations		10456	46547
Number of reflections	60440	1734	7172
<I/σ(I)>	13.3	39.6	2.4
Completeness [%]	100.0	99.6	100
Redundancy	6.6	6	6.5
CC(1/2)	0.998	0.999	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	18% PEG 3350, and 0.2M Na Nitrate, and 0.1 M bis-Tris propane pH 6.5