6CG3

Macrocyclic peptide derived from Abeta(17-36) - (ORN)LV(PHI)FAED(ORN)AII(2-nitrobenzylglycine)L(ORN)V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	150
Detector technology	CCD
Collection date	2016-09-13
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 42 3 2
Unit cell lengths	47.504, 47.504, 47.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.393 - 2.030
R-factor	0.2159
Rwork	0.211
R-free	0.25470
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.164
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.400	2.130
High resolution limit [Å]	2.030	2.080
Rmerge	0.166	0.654
Number of reflections	2241	312
<I/σ(I)>	18.4
Completeness [%]	99.5	98.5
Redundancy	28.8
CC(1/2)	0.998	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296.15	0.1 M HEPES pH 8.75 18% Jeffamine M-600