9N31

Racemic mixture of peptide QVGGVV 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	2024-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979330
Spacegroup name	P -1
Unit cell lengths	23.720, 7.360, 9.240
Unit cell angles	91.19, 90.62, 98.09

Refinement procedure

Resolution	23.482 - 1.102
Rwork	0.157
R-free	0.18440
Structure solution method	AB INITIO PHASING
RMSD bond length	0.011
RMSD bond angle	1.403
Data reduction software	XDS (VERSION Jun 30, 2024 BUILT=20240723)
Data scaling software	XSCALE (VERSION Jun 30, 2024 BUILT=20240723)
Phasing software	SHELXT (VERSION 2018/2)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.482	23.482	1.130
High resolution limit [Å]	1.100	4.930	1.100
Rmerge	0.169	0.100	0.390
Rmeas	0.200	0.128	0.490
Number of reflections	2243	28	94
<I/σ(I)>	4.84
Completeness [%]	89.4
Redundancy	3.5
CC(1/2)	0.980	0.999	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4	298	10% isopropanol in water