6ANM

Structure of D-Leu-D-Phe-2-Abz-D-Ala at 0.64 Angstrom

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	2016-05-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.71076
Spacegroup name	I 2 2 2
Unit cell lengths	12.242, 15.554, 26.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.440 - 0.640
R-factor	0.08637
Rwork	0.086
R-free	0.09010
Structure solution method	AB INITIO PHASING
RMSD bond length	0.023
RMSD bond angle	2.330
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELXS
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.440	0.650
High resolution limit [Å]	0.640	0.640
Rmerge	0.113	0.123
Rpim	0.033	0.068
Number of reflections	4820	54
<I/σ(I)>	22	7.7
Completeness [%]	85.2	15.2
Redundancy	13.8	5
CC(1/2)	0.990	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	evaporation from methanol/ethanol mixture