4NW8

Crystal structure of macrocycles containing Abeta17-23 (LV(PHI)(MEA)AED) and Abeta30-36 (AIIGL(ORN)V)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	200
Detector technology	CCD
Collection date	2013-09-30
Detector	RIGAKU SATURN 944+
Spacegroup name	P 32 2 1
Unit cell lengths	68.680, 68.680, 93.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.740 - 2.020
R-factor	0.199
Rwork	0.195
R-free	0.23700
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.099
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AutoSol
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.740	2.050
High resolution limit [Å]	2.020	2.020
Rmerge	0.125
Number of reflections	16770
<I/σ(I)>	28.82
Completeness [%]	97.4	38
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	298	0.1M HEPES, 29% Jeffamine M-600, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K