3PLC

Crystal structure of Beta-Cardiotoxin, a novel three-finger cardiotoxin from the venom of Ophiophagus hannah

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-18
Detector	Bruker AXIOM 200
Wavelength(s)	1.5418
Spacegroup name	P 31
Unit cell lengths	58.949, 58.949, 53.026
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.410
R-factor	0.2373
Rwork	0.234
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kxi
RMSD bond length	0.016
RMSD bond angle	1.896
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.010	50.000	2.500
High resolution limit [Å]	2.410	5.190	2.410
Rmerge	0.137	0.094	0.484
Number of reflections	7999
<I/σ(I)>	5.6
Completeness [%]	99.6	99.6	96
Redundancy	11.1	11.3	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapour diffusion, hanging drop	7	298	25% (w/v) PEG 1500, Spermidine additive, pH 7, vapour diffusion, hanging drop, temperature 298K