5HI2

BRAF Kinase domain b3aC loop deletion mutant in complex with sorafenib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	110
Detector technology	CCD
Collection date	2015-07-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.953700
Spacegroup name	C 2 2 21
Unit cell lengths	49.625, 114.920, 101.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.559 - 2.512
R-factor	0.1905
Rwork	0.185
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4MNE chain B
RMSD bond length	0.009
RMSD bond angle	1.188
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	2.640
High resolution limit [Å]	2.510	2.510
Number of reflections	10142
<I/σ(I)>	12.49	2.18
Completeness [%]	98.9	98.7
Redundancy	6.61

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	20% PEG 3350, and 0.2M Potassium Nitrate