6XFP

Crystal Structure of BRAF kinase domain bound to Belvarafenib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9742
Spacegroup name	C 2 2 21
Unit cell lengths	48.793, 119.563, 103.934
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.782 - 2.000
R-factor	0.2072
Rwork	0.204
R-free	0.25680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mnf
RMSD bond length	0.008
RMSD bond angle	0.942
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829_final)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.782	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	20506	1961
<I/σ(I)>	12.64
Completeness [%]	95.6
Redundancy	5.9
CC(1/2)	0.999	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	(18% PEG 3350, and 0.2M Na Iodine, and 0.1 M bis-Tris propane pH6.5)