5JT2

BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-BISAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-07
Detector	MAR CCD 165 mm
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	65.102, 68.442, 275.603
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.585 - 2.702
R-factor	0.2158
Rwork	0.212
R-free	0.27290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jsm
RMSD bond length	0.009
RMSD bond angle	1.278
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.099	0.055	0.540
Rmeas	0.110	0.062	0.592
Rpim	0.046	0.028	0.240
Total number of observations	192419
Number of reflections	34678
<I/σ(I)>	8.2
Completeness [%]	99.6	95.6	99.9
Redundancy	5.5	4.8	5.8
CC(1/2)		0.996	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	100mM Tris pH 8.5 5% Ethanol 2% Benzamidine HCl