6UG6

C3 symmetric peptide design number 1, Sporty, crystal form 2

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 -1
Unit cell lengths	28.530, 29.960, 30.100
Unit cell angles	109.50, 108.86, 107.91

Refinement procedure

Resolution	24.992 - 1.100
Rwork	0.180
R-free	0.21370
Structure solution method	AB INITIO PHASING
RMSD bond length	0.010
RMSD bond angle	1.685
Data reduction software	XDS (20190315)
Data scaling software	XSCALE (20190315)
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.992	24.992	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.052	0.033	0.156
Rmeas	0.062	0.040	0.190
Number of reflections	28588	346	1633
<I/σ(I)>	6.92	14.43	3.58
Completeness [%]	88.9	95.8	68.4
Redundancy	3.511	3.656	3.122
CC(1/2)	0.999	0.998	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.09 M sodium nitrate, 0.09 M Sodium phosphate dibasic, 0.09 M ammonium sulfate, 0.1 M HEPES, 0.1M MOPS pH 7.5, 12.5% v/v MPD, 12.5% PEG 1000, 12.5% PEG 3350