8GB9

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	2022-04-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.619920
Spacegroup name	P 21 2 21
Unit cell lengths	8.472, 16.670, 57.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.670 - 1.000
R-factor	0.1067
Rwork	0.105
R-free	0.11990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.828
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]	16.670	0.856
High resolution limit [Å]	0.826	0.826
Rmerge	0.067	0.182
Number of reflections	8446	579
<I/σ(I)>	28.18
Completeness [%]	95.9
Redundancy	10.7

Crystallization Conditions

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