3D4Q

Pyrazole-based inhibitors of B-Raf kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Wavelength(s)	0.9
Spacegroup name	P 41 21 2
Unit cell lengths	100.343, 100.343, 162.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.800
Rwork	0.216
R-free	0.25000
RMSD bond length	0.020
RMSD bond angle	1.657
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.910
High resolution limit [Å]	2.800	2.800
Rmerge	0.074	0.408
Number of reflections	20661
<I/σ(I)>		3.5
Completeness [%]	88.7	64.4
Redundancy	8.8	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	285	5% PEG 3350 0.1M Tris 10% Tacsimate, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 285K