8C7Y

Crystal structure of BRAF V600E in complex with a hybrid compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	49.269, 97.739, 115.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.550 - 1.650
R-factor	0.15344
Rwork	0.152
R-free	0.17504
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.627
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.550	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.067	0.245
Rmeas	0.071	0.266
Rpim	0.024	0.102
Number of reflections	67419	9443
<I/σ(I)>	19.3	6.4
Completeness [%]	99.4
Redundancy	8.1	6.5
CC(1/2)	0.999	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	13% PEG3350, 0.2M sodium nitrate, 5% ethylene glycol