6V34

Crystal structure of BRAF V600E oncogenic mutant in complex with TAK-580

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	48.802, 85.244, 122.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.920 - 3.150
R-factor	0.2566
Rwork	0.255
R-free	0.28590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ita
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.925	3.263
High resolution limit [Å]	3.150	3.150
Rmerge	0.252
Rmeas	0.268
Rpim	0.113	0.692
Number of reflections	9189	893
<I/σ(I)>	7.56	1.55
Completeness [%]	96.7
Redundancy	6.1
CC(1/2)	0.989	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M Sodium Acetate, 0.1 M Tris: HCl, pH 8.5, 30 % (w/v) PEG 4000