6UDR

S2 symmetric peptide design number 3 crystal form 1, 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	11.750, 12.930, 12.970
Unit cell angles	104.18, 103.84, 116.30

Refinement procedure

Resolution	11.520 - 1.000
R-factor	0.0768
Rwork	0.075
R-free	0.09190
Structure solution method	AB INITIO PHASING
RMSD bond length	0.013
RMSD bond angle	1.547
Data reduction software	XDS (20180126)
Data scaling software	Aimless (0.7.1)
Phasing software	SHELXT
Refinement software	PHENIX (v1.16)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	11.520	1.170
High resolution limit [Å]	1.000	1.050
Rmerge	0.127	0.145
Rmeas	0.151	0.175
Rpim	0.080	0.095
Total number of observations		1742
Number of reflections	2461	515
<I/σ(I)>	9.5	8
Completeness [%]	75.0	62
Redundancy	3.5	3.4
CC(1/2)	0.985	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.6 M trisodium citrate, pH 6.5