8GKB

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	8.474, 16.633, 56.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.350 - 0.950
R-factor	0.2349
Rwork	0.232
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.937
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]	28.350	0.984
High resolution limit [Å]	0.950	0.950
Rmerge	0.170	0.271
Number of reflections	9736	526
<I/σ(I)>	11.43
Completeness [%]	99.9
Redundancy	11.9

Crystallization Conditions

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