9DYW

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	2023-10-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979330
Spacegroup name	P -1
Unit cell lengths	22.950, 15.490, 9.520
Unit cell angles	88.67, 92.76, 103.95

Refinement procedure

Resolution	15.030 - 1.100
Rwork	0.151
R-free	0.16720
Structure solution method	AB INITIO PHASING
RMSD bond length	0.013
RMSD bond angle	1.958
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]	15.030	15.030	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.155	0.112	0.280
Rmeas	0.190	0.140	0.362
Number of reflections	4615	53	211
<I/σ(I)>	3.96
Completeness [%]	89.4
Redundancy	2.7
CC(1/2)	0.981	0.992	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	3	298	20% hexafluoroisopropanol in water