7TMK

Porous framework formed by assembly of a bipyridyl-conjugated helical peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-13
Detector	Bruker PHOTON II
Wavelength(s)	0.711
Spacegroup name	P 1
Unit cell lengths	13.396, 13.768, 27.481
Unit cell angles	82.07, 89.98, 88.20

Refinement procedure

Resolution	8.880 - 0.830
R-factor	0.1402
Rwork	0.139
R-free	0.15690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7tls
RMSD bond length	0.012
RMSD bond angle	2.008
Data reduction software	APEX 2
Data scaling software	APEX 2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.880	0.859
High resolution limit [Å]	0.830	0.830
Number of reflections	18180	9944
<I/σ(I)>	13.03
Completeness [%]	98.9
Redundancy	6.8
CC(1/2)	0.999	0.886

Crystallization Conditions

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