6DL0

Crystal structure of pohlianin C, an orbitide from Jatropha pohliana

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 b c a
Unit cell lengths	41.235, 21.600, 10.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.800 - 1.200
R-factor	0.1213
Rwork	0.121
R-free	0.12620
RMSD bond length	0.016
RMSD bond angle	1.253
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]	41.300	1.290
High resolution limit [Å]	1.200	1.200
Rmerge	0.043	0.163
Number of reflections	2957
<I/σ(I)>	16
Completeness [%]	99.6
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28% v/v propanol, 0.1 M bis-tris (pH 6.5) and 3% w/v polyethylene glycol 200