5FD2

B-Raf wild-type kinase domain in complex with a purinylpyridinylamino-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-13
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	73.790, 80.088, 245.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.890
R-factor	0.2165
Rwork	0.213
R-free	0.27780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.200
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.980
High resolution limit [Å]	2.880	6.200	2.880
Rmerge	0.101	0.054	0.727
Rmeas	0.110	0.060	0.794
Rpim	0.044	0.025	0.316
Total number of observations	105310
Number of reflections	16728
<I/σ(I)>	8.9		2.6
Completeness [%]	99.9	99.7	100
Redundancy	6.3	5.8	6.2
CC(1/2)		0.997	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	PEG 8000, tacsimate, tris