6UDZ

S2 symmetric peptide design number 4 crystal form 1, 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)	0.9792
Spacegroup name	P -1
Unit cell lengths	10.850, 15.020, 21.620
Unit cell angles	100.45, 101.68, 110.55

Refinement procedure

Resolution	20.360 - 1.100
R-factor	0.137
Rwork	0.136
R-free	0.14900
Structure solution method	AB INITIO PHASING
RMSD bond length	0.014
RMSD bond angle	2.139
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	SHELXD (2013/2)
Refinement software	PHENIX (V1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.400	20.400	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.064	0.073	0.063
Rmeas	0.076	0.092	0.077
Number of reflections	4083	45	246
<I/σ(I)>	11.51	14.29	8.14
Completeness [%]	83.6	77.6	67.8
Redundancy	3.308	3.111	2.992
CC(1/2)	0.991	0.984	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	3.2 M ammonium sulfate, 0.1 M citrate, pH 5.0