5HOX

X-ray crystallographic structure of an A-beta 17_36 beta-hairpin. Synchrotron data set. (LVFFAEDCGSNKCAII(SAR)LMV).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.998
Spacegroup name	P 61 2 2
Unit cell lengths	97.369, 97.369, 97.591
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.350 - 1.900
R-factor	0.2227
Rwork	0.220
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5how
RMSD bond length	0.019
RMSD bond angle	1.623
Data reduction software	MOSFLM (7.2.1)
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.350	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.013	0.912
Number of reflections	22069
<I/σ(I)>	13.82	0.59
Completeness [%]	99.0	100
Redundancy	2	2
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	296	0.1 M HEPES Buffer, 29% (v/v) Jeffamine M-600