3Q9I

LVFFA segment from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold, bromide derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9794
Spacegroup name	P 43 21 2
Unit cell lengths	58.980, 58.980, 128.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.600 - 1.990
R-factor	0.19682
Rwork	0.196
R-free	0.21827
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.160
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.000	80.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.065	0.037	0.478
Number of reflections	16219
<I/σ(I)>	14.2
Completeness [%]	100.0	99.8	100
Redundancy	13.6	12.4	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	0.1 M sodium acetate pH 4.6, 0.17 mM calcium chloride dehydrate, 20% (v/v) 2-propanol, VAPOR DIFFUSION, SITTING DROP, temperature 291K