6UGB

C3 symmetric peptide design number 2, Baby Basil

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	2018-08-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.77490
Spacegroup name	P -3
Unit cell lengths	24.720, 24.720, 19.590
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.408 - 0.950
Rwork	0.159
R-free	0.16180
Structure solution method	AB INITIO PHASING
RMSD bond length	0.006
RMSD bond angle	1.880
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	SHELXD (SHELXT actually)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.410	21.410	0.970
High resolution limit [Å]	0.950	4.250	0.950
Rmerge	0.063	0.049	1.122
Rmeas	0.075	0.057	1.398
Number of reflections	7972	78	591
<I/σ(I)>	8.44	23.32	1.16
Completeness [%]	94.1	82.1	95.3
Redundancy	2.865	3.667	2.531
CC(1/2)	0.997	0.996	0.393

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.2M zinc acetate, 0.1 M imidazole pH 8.0, 2.5 M sodium chloride