7T9Q

Crystal structure of Crocodile defensin CpoBD13

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	PIXEL
Collection date	2018-03-02
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	46.700, 56.425, 33.102
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.080 - 1.800
R-factor	0.2283
Rwork	0.227
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cs9
RMSD bond length	0.011
RMSD bond angle	1.181
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.080	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.085	0.521
Number of reflections	4157	308
<I/σ(I)>	4.2	1.1
Completeness [%]	98.0	99.3
Redundancy	2.7	2.8
CC(1/2)	0.995	0.461

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M trisodium citrate pH 5.5, 20 % PEG 3K