6UFU

C2 symmetric peptide design number 1, Zappy, 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	2018-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	8.700, 23.870, 27.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.935 - 1.101
Rwork	0.066
R-free	0.07690
Structure solution method	AB INITIO PHASING
RMSD bond length	0.009
RMSD bond angle	1.777
Data reduction software	XDS (20180808)
Data scaling software	XSCALE (20180808)
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.940	17.940	1.130
High resolution limit [Å]	1.100	4.930	1.100
Rmerge	0.054	0.046	0.122
Rmeas	0.056	0.050	0.128
Number of reflections	2079	43	45
<I/σ(I)>	29.89	38.66	16.02
Completeness [%]	80.7	97.7	25.6
Redundancy	11.134	7.93	12.267
CC(1/2)	0.999	0.995	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	2.4 M ammonium sulfate, 0.1 M citric acid, pH 5