6UF9

S4 symmetric peptide design number 1, Tim apo form

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 21 21 2
Unit cell lengths	27.770, 28.350, 12.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.838 - 1.100
Rwork	0.128
R-free	0.17340
Structure solution method	AB INITIO PHASING
RMSD bond length	0.012
RMSD bond angle	1.994
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.838	19.838	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.094	0.116	0.511
Rmeas	0.099	0.124	0.551
Number of reflections	4233	65	300
<I/σ(I)>	13.01	21.37	3.83
Completeness [%]	99.7	100	98.4
Redundancy	10.311	9.308	7.19
CC(1/2)	0.994	0.992	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	3.15 M ammonium sulfate, 0.1 M citric acid, pH 5