3Q4C

Crystal Structure of Wild Type BRAF kinase domain in complex with organometallic inhibitor CNS292

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Detector technology	CCD
Collection date	2007-11-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03317
Spacegroup name	P 41 21 2
Unit cell lengths	94.905, 94.905, 163.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.200
Rwork	0.232
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	3.200
Number of reflections	14201

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	298	25mM magnesium acetate tetrahydrate, 100mM sodium cacodylate trihydrate, 20% PEG8K, pH 6.5, microbatch, temperature 298K