Crystallography Open Database

Information card for entry 1571240

Preview

Coordinates	1571240.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LYGGG Q8 complex
Chemical name	L-leucyl-L-tyrosylglycylglycylglycine cucurbit[8]uril complex hydrate
Formula	C276 H381.4 N148 O132.2
Calculated formula	C276 H381.4 N148 O132.2
Title of publication	Peptide recognition by a synthetic receptor at subnanomolar concentrations
Authors of publication	Suating, Paolo; Ewe, Marc B.; Kimberly, Lauren B.; Arman, Hadi D.; Wherritt, Daniel J.; Urbach, Adam R.
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	14
Pages of publication	5133 - 5142
a	34.6961 ± 0.0003 Å
b	14.6388 ± 0.0001 Å
c	18.863 ± 0.0001 Å
α	90°
β	90.751 ± 0.001°
γ	90°
Cell volume	9579.87 ± 0.12 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290832 (current)	2024-04-05	cif/ Updating files of 1571239, 1571240 Original log message: Adding full bibliography for 1571239--1571240.cif.	1571240.cif
290463	2024-03-13	cif/ Adding structures of 1571239, 1571240 via cif-deposit CGI script.	1571240.cif