9DYZ

VVGG(DVA)(DVA)GG, a cyclic peptide of mixed chirality

This is a non-PDB format compatible entry.

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	2023-02-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P -1
Unit cell lengths	17.590, 10.360, 4.830
Unit cell angles	98.28, 95.07, 100.37

Refinement procedure

Resolution	9.528 - 1.101
Rwork	0.093
R-free	0.11200
Structure solution method	AB INITIO PHASING
RMSD bond length	0.012
RMSD bond angle	1.489
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]	9.530	9.530	1.150
High resolution limit [Å]	1.100	3.650	1.100
Rmerge	0.144	0.109	0.469
Rmeas	0.159	0.119	0.530
Number of reflections	1113	33	69
<I/σ(I)>	7.14
Completeness [%]	82.7
Redundancy	5.6
CC(1/2)	0.991	0.993	0.885

Crystallization Conditions

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