6UUO

Crystal structure of BRAF kinase domain bound to the PROTAC P4B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	52.059, 104.244, 109.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.952 - 3.288
R-factor	0.2645
Rwork	0.263
R-free	0.28810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cad
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.900	3.550
High resolution limit [Å]	3.288	3.290
Rmerge	0.312	2.030
Rmeas	0.367	2.417
Number of reflections	9574	1871
<I/σ(I)>	4.3	0.9
Completeness [%]	99.3	97
Redundancy	6.4	6.4
CC(1/2)	0.972	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	20% PEG 6000, 0.1 M HEPES pH 7.0, 0.2 M Calcium Chloride