6UD9

S2 symmetric peptide design number 2, Morticia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21/c 1
Unit cell lengths	25.690, 11.630, 28.930
Unit cell angles	90.00, 139.58, 90.00

Refinement procedure

Resolution	16.660 - 1.100
R-factor	0.1284
Rwork	0.126
R-free	0.14970
Structure solution method	AB INITIO PHASING
RMSD bond length	0.013
RMSD bond angle	1.798
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	SHELXD
Refinement software	PHENIX (v1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	16.700	16.700	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.055	0.065	0.080
Rmeas	0.061	0.071	0.093
Number of reflections	3969	50	147
<I/σ(I)>	21.91	30.59	9.45
Completeness [%]	88.4	94.3	42.1
Redundancy	6.012	5.96	3.932
CC(1/2)	0.996	0.998	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M potassium thiocyanate, 30% (w/v) PEG 2000 MME