6N0P

BRAF in complex with N-(3-(2-(2-hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide (LXH254)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	93.130, 93.130, 166.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.560 - 2.370
R-factor	0.196
Rwork	0.194
R-free	0.23300
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.570	46.570	2.500
High resolution limit [Å]	2.370	7.500	2.370
Rmerge	0.370	0.055	2.664
Rmeas	0.391	0.059	2.811
Rpim	0.122	0.019	0.882
Number of reflections	28904	1028	4294
<I/σ(I)>	7.1
Completeness [%]	95.3	94.4	98.5
Redundancy	9.8	9.2	9.8
CC(1/2)	0.989	0.999	0.390

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100 mM Tris ph 7.7, 12% PEG8000, and 100 mM NaCl