Crystallography Open Database

Information card for entry 1551369

Preview

Coordinates	1551369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144.25 H160 Br0.8 N36.25 O69.5 S2
Calculated formula	C144.25 H160 Br0.8 N36.25 O69.5 S2
SMILES	O=C(N)CNC(=O)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)c2nc3c(NC(=O)c4nc(CNC(=O)c5nc6c(NC(=O)c7nc(CNC(=O)CSC1)ccc7)cccc6c(OCC(=O)O)c5)ccc4)cccc3c(OCC(=O)O)c2)Cc1ccccc1)CCCCN)CCCCN)CCCCN.C(N)CCC[C@H]1C(=O)N[C@H](C(N[C@H](C(N[C@@H](CSCC(NCc2nc(C(=O)Nc3c4nc(cc(OCC(=O)O)c4ccc3)C(NCc3cccc(C(=O)Nc4c5nc(C(NCC(=O)N[C@H](C(N1)=O)Cc1ccccc1)=O)cc(OCC(=O)O)c5ccc4)n3)=O)ccc2)=O)C(=O)NCC(=O)N)=O)CCCCN)=O)CCCCN.O.O.O.O.O.O.O.O.[Br-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Ribosomal synthesis and folding of peptide-helical aromatic foldamer hybrids
Authors of publication	Joseph M. Rogers; Sunbum Kwon; Simon J. Dawson; Pradeep K. Mandal; Hiroaki Suga; Ivan Huc
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	405 - 412
a	19.8457 ± 0.0004 Å
b	23.3538 ± 0.0006 Å
c	27.1601 ± 0.0005 Å
α	106.247 ± 0.002°
β	106.538 ± 0.002°
γ	101.356 ± 0.002°
Cell volume	11049.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1592
Residual factor for significantly intense reflections	0.1355
Weighted residual factors for significantly intense reflections	0.3964
Weighted residual factors for all reflections included in the refinement	0.4202
Goodness-of-fit parameter for all reflections included in the refinement	1.689
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
215887 (current)	2019-06-12	cif/ Adding structures of 1551369 via cif-deposit CGI script.	1551369.cif