Crystallography Open Database

Information card for entry 8000304

Preview

Coordinates	8000304.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HUMAN PRION PEPTIDE, RESIDUES 170-175
Formula	C29 H52 N10 O17
Calculated formula	C29 H52 N10 O17
SMILES	[NH3+][C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].O.O.O.O.O
Title of publication	Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Authors of publication	Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	6973 - 6982
a	14.002 Å
b	4.879 Å
c	15.1 Å
α	75.234°
β	75.88°
γ	78.894°
Cell volume	957.957 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	0.0474
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for all reflections	0.0572
Weighted residual factors for significantly intense reflections	0.0572
Goodness-of-fit parameter for all reflections	3.4515
Goodness-of-fit parameter for significantly intense reflections	3.4515
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.8856 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
220568 (current)	2019-10-31	cif/ Adding structures of 8000302, 8000303, 8000304 via cif-deposit CGI script.	8000304.cif