8SY4

Porous framework formed by assembly of a bipyridyl-conjugated helical peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2023-05-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.619828
Spacegroup name	P 21 2 21
Unit cell lengths	8.471, 16.582, 56.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.580 - 0.950
R-factor	0.1371
Rwork	0.135
R-free	0.15230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.422
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.580	0.984
High resolution limit [Å]	0.950	0.950
Rmerge	0.171	0.668
Number of reflections	9595	523
<I/σ(I)>	8.88
Completeness [%]	98.9
Redundancy	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		293	Water/Acetonitrile