9DZ0

FKFGG(DPN)(DGL)(DPN)GG, a cyclic peptide with mixed chirality

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979330
Spacegroup name	P 1 21 1
Unit cell lengths	14.130, 29.320, 9.520
Unit cell angles	90.00, 103.77, 90.00

Refinement procedure

Resolution	14.660 - 1.100
Rwork	0.129
R-free	0.13560
Structure solution method	AB INITIO PHASING
RMSD bond length	0.017
RMSD bond angle	1.998
Data reduction software	XDS (20230630)
Data scaling software	XSCALE (20230630)
Phasing software	SHELXD (2013/2)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.660	14.660	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.113	0.062	0.350
Rmeas	0.120	0.065	0.379
Number of reflections	2926	34	156
<I/σ(I)>	10.7
Completeness [%]	94.3
Redundancy	9.1
CC(1/2)	0.996	0.999	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	dimethylsulfoxide and water