6V2U

Crystal structure of the insect cell-expressed WT-BRAF kinase in complex with Dabrafenib

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	2019-11-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	89.618, 89.618, 164.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.480 - 3.780
R-factor	0.282
Rwork	0.281
R-free	0.30890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5csw
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]	41.480	3.915
High resolution limit [Å]	3.780	3.780
Rmerge	0.368
Rmeas	0.415
Rpim	0.186	0.609
Number of reflections	6877	680
<I/σ(I)>	4.47	1.54
Completeness [%]	95.5	98.26
Redundancy	4.3	4.4
CC(1/2)	0.979	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM Tris pH 7, 2.5 M Sodium Chloride, 100 mM Magnesium Chloride