6NSQ

Crystal structure of BRAF kinase domain bound to the inhibitor 2l

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	2017-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 2 21 21
Unit cell lengths	62.543, 89.393, 112.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.540 - 3.050
R-factor	0.2369
Rwork	0.235
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r5y
RMSD bond length	0.002
RMSD bond angle	0.492
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.540	3.159
High resolution limit [Å]	3.050	3.050
Rmerge	0.072	0.721
Rmeas	0.102
Number of reflections	12438	1175
<I/σ(I)>	6.11	0.96
Completeness [%]	98.3	94.26
Redundancy	2	2
CC(1/2)	0.996	0.405

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	25% PEG 3350, 0.1M Bis-Tris Propane pH 7.75, 0.2M Sodium Malonate