5JRQ

BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-6-VEM

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	CCD
Collection date	2014-11-27
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	56.836, 67.753, 67.881
Unit cell angles	90.00, 90.32, 90.00

Refinement procedure

Resolution	29.211 - 2.287
R-factor	0.2001
Rwork	0.195
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wo5
RMSD bond length	0.008
RMSD bond angle	1.178
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.287	6.240	2.287
Rmerge	0.097	0.038	0.521
Total number of observations	59386
Number of reflections	22366
<I/σ(I)>	10.8
Completeness [%]	96.0	92.2	98.7
Redundancy	2.7	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	100mM Tris pH 8.5, 14% PEG Monomethyl Ether 2000, and 200mM Trimethyl Amine N-oxide Dihydrate