Crystallography Open Database

Information card for entry 1547893

Preview

Coordinates	1547893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H72.5 N7 O13.25
Calculated formula	C41 H61 N7 O13.25
SMILES	O=C(NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C)[C@@H]([NH3+])Cc1ccccc1.O.O.O.O.O.O
Title of publication	A minimal length rigid helical peptide motif allows rational design of modular surfactants
Authors of publication	Sudipta Mondal; Maxim Varenik; Daniel Nir Bloch; Yoav Atsmon-Raz; Guy Jacoby; Lihi Adler-Abramovich; Linda J.W. Shimon; Roy Beck; Yifat Miller; Oren Regev; Ehud Gazit
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	14018
a	11.0081 ± 0.001 Å
b	11.0439 ± 0.0011 Å
c	20.174 ± 0.002 Å
α	81.37 ± 0.006°
β	78.531 ± 0.005°
γ	80.367 ± 0.006°
Cell volume	2352.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216710 (current)	2019-07-03	Fixing Z values and formulae	1547893.cif
202897	2017-11-07	cif/ Adding structures of 1547893 via cif-deposit CGI script.	1547893.cif