6UF8

S2 symmetric peptide design number 6, London Bridge

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	2017-10-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.8856
Spacegroup name	H -3
Unit cell lengths	32.720, 32.720, 25.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	16.360 - 0.800
R-factor	0.146
Rwork	0.146
R-free	0.14830
Structure solution method	AB INITIO PHASING
RMSD bond length	0.008
RMSD bond angle	1.413
Data reduction software	XDS (20170923)
Data scaling software	XSCALE (20170923)
Phasing software	SHELXD
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.930	18.930	0.820
High resolution limit [Å]	0.800	3.580	0.800
Rmerge	0.056	0.067	0.280
Rmeas	0.060	0.076	0.364
Number of reflections	10306	113	474
<I/σ(I)>	18.88	29.64	2.54
Completeness [%]	96.1	95	60.8
Redundancy	5.695	6.062	2.211
CC(1/2)	0.996	0.988	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	298	0.1 M phosphate/citrate pH 4.2, 40% (v/v) PEG 300