7TMI

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	2021-12-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.688
Spacegroup name	P 1 21 1
Unit cell lengths	13.524, 13.423, 27.877
Unit cell angles	90.00, 98.61, 90.00

Refinement procedure

Resolution	13.370 - 0.800
R-factor	0.0975
Rwork	0.096
R-free	0.11130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7tls
RMSD bond length	0.010
RMSD bond angle	1.886
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]	13.370	0.829
High resolution limit [Å]	0.800	0.800
Rmerge	0.040	0.053
Number of reflections	19566	980
<I/σ(I)>	40.91
Completeness [%]	96.5
Redundancy	6.6
CC(1/2)	0.996	0.997

Crystallization Conditions

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