9RTS

Crystal structure of BRAF:MEK1(pS222) complex with asymmetric dimer interface bound to ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.034, 68.147, 291.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.750 - 2.300
R-factor	0.2125
Rwork	0.211
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.747
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.750	2.480
High resolution limit [Å]	2.300	2.300
Rmerge	0.055	1.317
Number of reflections	48275	510
<I/σ(I)>	16.9	1.4
Completeness [%]	78.8
Redundancy	6.7
CC(1/2)	0.999	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	6% PEG20K/PEG550MME, 0.1 M Tris pH8.7, 100 mM calcium acetate