6UF4

S2 symmetric peptide design number 4 crystal form 2, Pugsley

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	P -1
Unit cell lengths	14.150, 16.410, 16.560
Unit cell angles	102.31, 106.34, 86.24

Refinement procedure

Resolution	16.033 - 1.100
R-factor	0.0882
Rwork	0.087
R-free	0.10140
Structure solution method	AB INITIO PHASING
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	SHELXD
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	16.033	16.033	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.059	0.106	0.048
Rmeas	0.065	0.123	0.054
Total number of observations	31141
Number of reflections	5355	37	350
<I/σ(I)>	19.14	16.7	15.05
Completeness [%]	94.3	58.7	90
Redundancy	5.815	3.865	4.891
CC(1/2)	0.995	0.974	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2.4 M sodium malonate