1UWJ

The complex of mutant V599E B-RAF and BAY439006.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2003-06-15
Detector	ADSC CCD
Spacegroup name	P 41 21 2
Unit cell lengths	97.660, 97.660, 168.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.390 - 3.500
R-factor	0.275
Rwork	0.275
R-free	0.35600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE BRAF STRUCTURE
RMSD bond length	0.011
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.690
High resolution limit [Å]	3.500	3.500
Rmerge	0.133	0.290
Total number of observations	42058 *
Number of reflections	10811	1532 *
<I/σ(I)>	10.1	4.6
Completeness [%]	99.8	99.9
Redundancy	3.9	4.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	8.5	20 *	pH 8.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1		50 (mM)
2	1	1	PEG8000	20 (%(w/v))