4KSQ

Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	95
Detector technology	CCD
Collection date	2011-03-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	110.829, 110.829, 144.579
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 3.300
R-factor	0.2083
Rwork	0.206
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.132
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.360
High resolution limit [Å]	3.300	8.940	3.300
Rmerge	0.263	0.045	0.860
Number of reflections	14150
<I/σ(I)>	3.1
Completeness [%]	100.0	100	100
Redundancy	5.5	4.9	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop, vapor diffusion	8.3	277	7.8% PEG 8000, 0.8M LiCl, 100 mM Tris pH 8.3, sitting drop, vapor diffusion, temperature 277K