6DL1

Racemic structure of jatrophidin, an orbitide from Jatropha curcas

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	2017-08-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21/n 1
Unit cell lengths	20.495, 9.558, 30.021
Unit cell angles	90.00, 94.75, 90.00

Refinement procedure

Resolution	17.559 - 1.029
R-factor	0.1937
Rwork	0.192
R-free	0.21110
RMSD bond length	0.005
RMSD bond angle	0.901
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2142: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.920	1.050
High resolution limit [Å]	1.029	1.029
Rmerge	0.065	0.121
Number of reflections	6044
<I/σ(I)>	13.5
Completeness [%]	99.4
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris base (pH 8.0), 1 M LiCl, and 20% w/v polyethylene glycol 6000