6GS3

Crystal Structure of the Uperin-3.5 peptide from Uperoleia mjobergii forming cross-alpha fibril

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-19
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	19.700, 28.440, 20.320
Unit cell angles	90.00, 106.95, 90.00

Refinement procedure

Resolution	19.440 - 1.450
R-factor	0.189
Rwork	0.185
R-free	0.22880
Structure solution method	AB INITIO PHASING
RMSD bond length	0.016
RMSD bond angle	1.783
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Arcimboldo
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.440	19.440	1.490
High resolution limit [Å]	1.450	6.490	1.450
Rmerge	0.085	0.041	0.601
Rmeas	0.089	0.048	0.648
Number of reflections	3777	48	266
<I/σ(I)>	15.7	32.41	2.72
Completeness [%]	97.0	96	94.7
Redundancy	10.636	10.104	7.568
CC(1/2)	0.999	0.999	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Reservoir contained 0.1 M KSCN, 0.1 M MES 6.03 pH, 20 %v/v Jeff 600 with cryo-protection of 20% ethylene glycol