6UF7

S2 symmetric peptide design number 5, Uncle Fester

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	PIXEL
Collection date	2018-03-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.7293
Spacegroup name	P 1 21/c 1
Unit cell lengths	12.200, 10.980, 25.540
Unit cell angles	90.00, 114.90, 90.00

Refinement procedure

Resolution	11.580 - 0.800
R-factor	0.0504
Rwork	0.050
R-free	0.05180
Structure solution method	AB INITIO PHASING
RMSD bond length	0.010
RMSD bond angle	1.703
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	SHELXT
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	11.583	11.583	0.820
High resolution limit [Å]	0.800	3.580	0.800
Rmerge	0.079	0.093	0.085
Rmeas	0.086	0.101	0.092
Number of reflections	6184	68	456
<I/σ(I)>	19.01	22.68	16.07
Completeness [%]	97.1	97.1	93.6
Redundancy	6.46	6.574	6.298
CC(1/2)	0.992	0.979	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.17 M ammonium sulfate, 25.5% (w/v) PEG 4000, 15% (v/v) glycerol