8GBA

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	2022-03-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.619920
Spacegroup name	P 21 2 21
Unit cell lengths	8.477, 16.637, 57.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.630 - 0.890
R-factor	0.0848
Rwork	0.083
R-free	0.09690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.912
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]	28.630	0.922
High resolution limit [Å]	0.890	0.890
Rmerge	0.097	0.200
Number of reflections	11662	547
<I/σ(I)>	19.26
Completeness [%]	96.8
Redundancy	12.4

Crystallization Conditions

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