6DKY

Crystal 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	2017-06-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 2 21 21
Unit cell lengths	19.142, 23.632, 23.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.790 - 1.239
R-factor	0.1992
Rwork	0.196
R-free	0.22260
RMSD bond length	0.019
RMSD bond angle	1.689
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELXCD
Refinement software	PHENIX ((1.10_2142: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.790	1.284
High resolution limit [Å]	1.239	1.239
Rmerge	0.062	0.224
Number of reflections	3333
<I/σ(I)>	18.4
Completeness [%]	99.9
Redundancy	11.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1 M Tris base (pH 8.0) and 40% 2-methyl-2,4-pentanediol (MPD)