4NTR

Crystal structure of macrocycles containing Abeta 17-23 (LVFFAED) and Abeta 30-36 (AII(SAR)L(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	H 3
Unit cell lengths	68.000, 68.000, 169.260
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.360 - 1.700
R-factor	0.202
Rwork	0.200
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ntp
RMSD bond length	0.006
RMSD bond angle	1.163
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.360	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.047	0.607
Number of reflections	31708
<I/σ(I)>	12.63	2
Completeness [%]	98.7	92.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.75	298	0.1 M HEPES, pH 6.75, 31% Jeffamine-M600, VAPOR DIFFUSION, HANGING DROP, temperature 298K