3Q9J

AIIFL segment derived from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold

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)	0.9197, 0.9129
Spacegroup name	P 31
Unit cell lengths	41.780, 41.780, 63.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.180 - 2.550
R-factor	0.1805
Rwork	0.176
R-free	0.22260
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000		2.620
High resolution limit [Å]	2.550	11.410	2.550
Rmerge	0.039	0.018	0.509
Number of reflections	3979	56	616
<I/σ(I)>	14.57	43.3	1.6
Completeness [%]	98.1	59.6	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.00015 M zinc acetate, 0.1M MES pH 6.2, 12.5% PEG 8000, vapor diffusion, sitting drop, temperature 298K