9DZ1

VVGGVVGG cyclic peptide

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	2023-03-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	C 1 2 1
Unit cell lengths	21.100, 4.810, 18.870
Unit cell angles	90.00, 118.44, 90.00

Refinement procedure

Resolution	16.593 - 1.102
Rwork	0.135
R-free	0.15070
Structure solution method	AB INITIO PHASING
RMSD bond length	0.008
RMSD bond angle	0.922
Data reduction software	XDS (20220820)
Data scaling software	XSCALE (20220820)
Phasing software	SHELXT (2018/2)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	16.593	16.593	1.190
High resolution limit [Å]	1.100	2.920	1.100
Rmerge	0.079	0.057	0.280
Rmeas	0.089	0.064	0.315
Number of reflections	656	49	73
<I/σ(I)>	12.1
Completeness [%]	83.7
Redundancy	5.6
CC(1/2)	0.996	0.995	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	racemic peptide mixture, dimethylsulfoxide, and water