6ANN

Structure of cyclic D-Leu-N-methyl-D-Phe-2-Abz-D-Ala at 0.76 Angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-25
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.71076
Spacegroup name	P 21 21 21
Unit cell lengths	14.502, 21.962, 45.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.580 - 0.760
R-factor	0.1443
Rwork	0.144
R-free	0.15672
Structure solution method	AB INITIO PHASING
RMSD bond length	0.032
RMSD bond angle	2.970
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]	22.580	0.770
High resolution limit [Å]	0.760	0.760
Rmerge	0.145	0.840
Rpim	0.036	0.282
Number of reflections	18520	864
<I/σ(I)>	11.5	2
Completeness [%]	99.8	96.4
Redundancy	26.3	10.2
CC(1/2)	0.997	0.793

Crystallization Conditions

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