7C31

Crystal structure of the grapevine defensin VvK1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-21
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	P 43
Unit cell lengths	27.854, 27.854, 99.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.850 - 1.300
R-factor	0.1701
Rwork	0.169
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uj0
RMSD bond length	0.013
RMSD bond angle	1.617
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.850	1.346
High resolution limit [Å]	1.300	1.300
Rmerge		0.580
Rmeas		0.652
Rpim		0.296
Number of reflections	18614	1855
<I/σ(I)>	34.87	3.79
Completeness [%]	99.9
Redundancy	4.9
CC(1/2)	0.988	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15% PEG 4000, 0.2M MgCl2, 0.1M Tris-HCl pH 8.5