6UCX

S2 symmetric peptide design number 1, Wednesday

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.8856
Spacegroup name	P 1 21/c 1
Unit cell lengths	12.580, 29.810, 15.260
Unit cell angles	90.00, 94.21, 90.00

Refinement procedure

Resolution	14.900 - 0.850
Rwork	0.076
R-free	0.08500
Structure solution method	AB INITIO PHASING
RMSD bond length	0.020
Data reduction software	XDS (20170601)
Data scaling software	XSCALE (20170601)
Phasing software	SHELXT
Refinement software	SHELXT (2018/3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.900	14.900	0.870
High resolution limit [Å]	0.850	3.810	0.850
Rmerge	0.040	0.034	0.140
Rmeas	0.044	0.036	0.171
Number of reflections	7989	105	196
<I/σ(I)>	22.81	45.72	5.28
Completeness [%]	82.4	100	28
Redundancy	6.251	7.057	2.724
CC(1/2)	0.999	1.000	0.987

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