5C9C

CRYSTAL STRUCTURE OF BRAF(V600E) IN COMPLEX WITH LY3009120 COMPND

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	93.880, 93.880, 165.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.196
Rwork	0.194
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uwh
RMSD bond length	0.015
RMSD bond angle	1.605
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.770
High resolution limit [Å]	2.700	2.700
Rmerge	0.127	0.591
Number of reflections	20853
<I/σ(I)>	12.25	2.9
Completeness [%]	99.1	99.9
Redundancy	6.2	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	26% PEG 3350, 50 MM AMMONIUM CITRATE, 50 MM SODIUM FLORIDE, 2 MG/ML PROTEIN, 5-FOLD MOLAR EXCESS DP4978; CRYSTAL ID 215552F10, SITTING DROP VAPOR DIFFUSION, TEMPERATURE 289K