6UDW

S2 symmetric peptide design number 3 crystal form 2, Lurch

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	14.010, 15.480, 18.720
Unit cell angles	105.15, 99.96, 99.47

Refinement procedure

Resolution	12.100 - 1.100
R-factor	0.1111
Rwork	0.111
R-free	0.11270
Structure solution method	AB INITIO PHASING
RMSD bond length	0.011
RMSD bond angle	1.468
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]	17.600	17.600	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.107	0.095	0.132
Rmeas	0.127	0.114	0.159
Number of reflections	5289	67	302
<I/σ(I)>	4.78	5.9	4.15
Completeness [%]	89.6	98.5	72.4
Redundancy	3.528	3.701	3.113
CC(1/2)	0.988	0.991	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	0.2 M lithium sulfate, 0.1 M sodium acetate, pH 4.5, 50% (w/v) PEG 400