5VAL

BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide

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	2010-08-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00000
Spacegroup name	P 41 21 2
Unit cell lengths	94.121, 94.121, 163.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.060 - 2.260
R-factor	0.183
Rwork	0.181
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.060	2.380
High resolution limit [Å]	2.260	2.260
Rmerge	0.140	0.140
Rmeas	0.148	1.001
Rpim	0.050	0.333
Number of reflections	33857
<I/σ(I)>	14.3
Completeness [%]	95.6	99.5
Redundancy	8.8	8.9
CC(1/2)	0.998	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	291	100 mM Tris ph 8.4, 12% PEG8000, and 100mM NaCl