6B55

Crystal structure of the Plant Defensin NaD1 complexed with phosphatidic acid

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	2016-07-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	114.218, 154.925, 135.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.469 - 2.500
R-factor	0.2056
Rwork	0.203
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aaz
RMSD bond length	0.003
RMSD bond angle	0.712
Data reduction software	Aimless (0.5.32)
Data scaling software	XDS
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.060	47.060	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.120	0.028	0.710
Rmeas	0.146	0.034	0.868
Rpim	0.082	0.019	0.492
Number of reflections	41102	850	4717
<I/σ(I)>	7.6
Completeness [%]	98.4	90.3	99.8
Redundancy	2.9	3	2.9
CC(1/2)	0.992	0.999	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.89	293.15	28% PEG 4000, 1M sodium chloride, 0.1M trisodium-citrate-citric acid, pH 5.89