3Q96

B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	94.029, 94.029, 165.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.730 - 3.100
R-factor	0.2332
Rwork	0.227
R-free	0.28780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.083
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.730	50.000	3.150
High resolution limit [Å]	3.100	8.400	3.100
Rmerge	0.206	0.051	0.666
Number of reflections	14022
<I/σ(I)>	4.7
Completeness [%]	100.0	99.8	100
Redundancy	6.5	5.7	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	14.025% PEG 8000, 0.8M NP Lithium Cl, 0.06M Tris base, 0.04M Tris Cl, VAPOR DIFFUSION, temperature 298K