6DKZ

Racemic structure of ribifolin, an orbitide from Jatropha ribifolia

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	2017-09-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21/n 1
Unit cell lengths	14.061, 19.862, 18.632
Unit cell angles	90.00, 91.70, 90.00

Refinement procedure

Resolution	11.473 - 0.990
R-factor	0.1727
Rwork	0.172
R-free	0.17390
RMSD bond length	0.008
RMSD bond angle	1.046
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]	19.860	1.010
High resolution limit [Å]	0.990	0.990
Number of reflections	5474
<I/σ(I)>	31.3
Completeness [%]	94.4
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	in 0.1 M Tris base (pH 8.0) and 40% 2-methyl-2,4-pentanediol