8GK2

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	2022-12-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.619840
Spacegroup name	P 21 2 21
Unit cell lengths	8.449, 16.716, 55.087
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.720 - 0.890
R-factor	0.175
Rwork	0.172
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.967
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]	16.720	0.922
High resolution limit [Å]	0.890	0.890
Rmerge	0.172	0.806
Number of reflections	11349	574
<I/σ(I)>	9.29
Completeness [%]	98.0
Redundancy	11.9

Crystallization Conditions

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