6UG3

C3 symmetric peptide design number 1, Sporty, crystal form 1

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	2018-03-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2/c 1
Unit cell lengths	44.500, 25.010, 35.540
Unit cell angles	90.00, 110.90, 90.00

Refinement procedure

Resolution	21.430 - 1.100
Rwork	0.158
R-free	0.18760
Structure solution method	AB INITIO PHASING
RMSD bond length	0.018
RMSD bond angle	1.667
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.440	21.430	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.026	0.016	0.179
Rmeas	0.029	0.018	0.202
Number of reflections	14892	188	1008
<I/σ(I)>	24.73	70.29	5.62
Completeness [%]	98.9	98.4	91.6
Redundancy	6.312	6.165	4.771
CC(1/2)	1.000	1.000	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	298	1.0 M sodium potassium tartrate, 0.2 M lithium sulfate, 0.1 M CHES pH 9.5