4NW9

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	200
Detector technology	CCD
Collection date	2013-11-01
Detector	ADSC QUANTUM 315r
Spacegroup name	P 32 2 1
Unit cell lengths	68.220, 68.220, 92.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.540 - 1.660
R-factor	0.19
Rwork	0.189
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nw8
RMSD bond length	0.011
RMSD bond angle	1.590
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.540	1.700
High resolution limit [Å]	1.654	1.650
Rmerge	0.052
Number of reflections	29970
<I/σ(I)>	13.78
Completeness [%]	98.4	87.9
Redundancy	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	298	0.1 M HEPES, 24% Jeffamine M-600, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K