6MW0

Mle-Phe-Mle-D-Phe. Linear tetrapeptide related to 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	8.291, 20.931, 23.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.020 - 0.780
Rwork	0.099
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]	23.020	0.800
High resolution limit [Å]	0.780	0.780
Rmerge	0.059	0.567
Rpim	0.019	0.189
Number of reflections	4911	268
<I/σ(I)>	14.7	2.2
Completeness [%]	99.2	92
Redundancy	11.5	10
CC(1/2)	0.999	0.896

Crystallization Conditions

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