6MW1

cyclo-Mle-Phe-Mle-Phe. 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	9.633, 12.706, 26.415
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.420 - 0.770
Rwork	0.044
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]	26.420	0.790
High resolution limit [Å]	0.770	0.770
Rmerge	0.078	0.141
Rpim	0.024	0.043
Number of reflections	4124	279
<I/σ(I)>	27	19.6
Completeness [%]	98.3	91.7
Redundancy	11.9	11.8
CC(1/2)	0.993	0.992

Crystallization Conditions

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