6MW2

cyclo-Mle-Phe-Mle-D-Phe. D-Phe analogue of pseudoxylallemycin A.

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	2018-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.71075
Spacegroup name	P 21 21 21
Unit cell lengths	10.928, 13.552, 20.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.490 - 0.770
Rwork	0.042
Structure solution method	AB INITIO PHASING
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELXS
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.490	0.790
High resolution limit [Å]	0.770	0.770
Rmerge	0.042	0.093
Rpim	0.013	0.034
Number of reflections	3920	290
<I/σ(I)>	32.1	19.1
Completeness [%]	99.5	95.1
Redundancy	11.4	9.5
CC(1/2)	0.999	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	methanol, ethanol, tetrahydrofuran, water