7TLU

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	2021-09-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.6888
Spacegroup name	P 1 21 1
Unit cell lengths	13.816, 13.472, 27.702
Unit cell angles	90.00, 99.35, 90.00

Refinement procedure

Resolution	13.630 - 0.790
R-factor	0.1033
Rwork	0.102
R-free	0.11780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7tls
RMSD bond length	0.009
RMSD bond angle	1.911
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]	13.630	0.818
High resolution limit [Å]	0.790	0.790
Number of reflections	20848	1027
<I/σ(I)>	14.9
Completeness [%]	97.8
Redundancy	6.3
CC(1/2)	0.944	0.917

Crystallization Conditions

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