8GK1

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-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.619920
Spacegroup name	P 21 2 21
Unit cell lengths	9.049, 16.528, 55.592
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.800 - 0.830
R-factor	0.1108
Rwork	0.110
R-free	0.11900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.963
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.800	0.860
High resolution limit [Å]	0.830	0.830
Rmerge	0.285	0.846
Number of reflections	13216	359
<I/σ(I)>	16.03
Completeness [%]	86.8
Redundancy	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	Water/Acetonitrile