7TML

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	2021-06-29
Detector	Bruker PHOTON II
Wavelength(s)	0.711
Spacegroup name	P 1 21 1
Unit cell lengths	13.760, 13.394, 27.732
Unit cell angles	90.00, 97.65, 90.00

Refinement procedure

Resolution	8.780 - 0.930
R-factor	0.1839
Rwork	0.182
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7tls
RMSD bond length	0.009
RMSD bond angle	1.847
Data reduction software	APEX
Data scaling software	APEX
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.780	0.963
High resolution limit [Å]	0.930	0.930
Rmerge	0.074
Number of reflections	6833	683
<I/σ(I)>	10.7
Completeness [%]	98.3
Redundancy	2
CC(1/2)	0.998	0.511

Crystallization Conditions

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