4R5Y

The complex structure of Braf V600E kinase domain with a novel Braf inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	93
Detector technology	CCD
Collection date	2013-11-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979073
Spacegroup name	P 21 21 21
Unit cell lengths	49.395, 101.601, 109.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.180 - 3.500
R-factor	0.2288
Rwork	0.225
R-free	0.30580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.936
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.370
High resolution limit [Å]	3.250	7.000	3.250
Rmerge	0.216	0.066	0.513
Number of reflections	8975
<I/σ(I)>	6.9
Completeness [%]	98.0	99.3	96.8
Redundancy	7	6.5	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1 M Bis-Tris, pH 6.5, 23% PEG3350, 0.2 M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K