6UGC

C3 symmetric peptide design number 3

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	2019-04-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.77490
Spacegroup name	P 3 1 c
Unit cell lengths	51.030, 51.030, 36.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.510 - 0.900
R-factor	0.1205
Rwork	0.118
R-free	0.14290
Structure solution method	AB INITIO PHASING
RMSD bond length	0.011
RMSD bond angle	2.116
Data reduction software	XDS (20190315)
Data scaling software	XSCALE (20190315)
Phasing software	SHELXD (SHELXT actually, but was not available on this menu)
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.510	25.510	0.920
High resolution limit [Å]	0.900	4.030	0.900
Rmerge	0.086	0.078	0.464
Rmeas	0.112	0.104	0.572
Total number of observations	68716
Number of reflections	30646	338	1898
<I/σ(I)>	5.85	9.47	2.16
Completeness [%]	78.7	76.8	66.4
Redundancy	2.242	2.311	2.388
CC(1/2)	0.989	0.987	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.1 M Cadmium chloride, 0.1 M Sodium acetate pH 4.6, 30% PEG 400