5I55

Crystal Structure of the Virulent PSM-alpha3 Peptide Forming a Cross-alpha amyloid-like Fibril

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792,0.9794,0.9796
Spacegroup name	P 1 21 1
Unit cell lengths	29.460, 10.510, 29.710
Unit cell angles	90.00, 111.98, 90.00

Refinement procedure

Resolution	16.550 - 1.450
R-factor	0.1466
Rwork	0.143
R-free	0.18370
Structure solution method	AB INITIO PHASING
RMSD bond length	0.017
RMSD bond angle	1.996
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Arcimboldo
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	16.550		1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.124	0.062	0.458
Rmeas	0.130	0.065	0.482
Total number of observations	59309
Number of reflections	3126	64	411
<I/σ(I)>	10.01	22.94	3.78
Completeness [%]	96.2	95.5	87.6
Redundancy	18.97		19.3
CC(1/2)	0.998	1.000	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	reservoir contained 0.2 M ammonium acetate, 0.1M BisTris pH 5.5, 45% MPD