7TM1

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	2021-06-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	78.749, 11.566, 27.904
Unit cell angles	90.00, 107.42, 90.00

Refinement procedure

Resolution	26.620 - 1.100
R-factor	0.1467
Rwork	0.145
R-free	0.16280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	energy minimized helix
RMSD bond length	0.012
RMSD bond angle	2.241
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]	26.620	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.228	0.780
Number of reflections	17817	849
<I/σ(I)>	9.55
Completeness [%]	95.6
Redundancy	3.9
CC(1/2)	0.970	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	water and acetonitrile