9DYX

racemic mixture of peptide VVGGVV forms rippled sheets

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	2024-03-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979330
Spacegroup name	P -1
Unit cell lengths	12.290, 12.460, 11.780
Unit cell angles	76.00, 89.29, 88.49

Refinement procedure

Resolution	12.290 - 1.100
R-factor	0.1788
Rwork	0.179
R-free	0.17750
Structure solution method	AB INITIO PHASING
RMSD bond length	0.012
RMSD bond angle	1.934
Data reduction software	XDS (20230630)
Data scaling software	XSCALE (20230630)
Phasing software	SHELXD (2013/2)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	12.290	12.290	1.130
High resolution limit [Å]	1.100	4.930	1.100
Rmerge	0.080	0.033	0.427
Rmeas	0.113	0.047	0.604
Number of reflections	2331	30	102
<I/σ(I)>	3.82
Completeness [%]	84.7
Redundancy	1.6
CC(1/2)	0.992	0.998	0.764

Crystallization Conditions

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