Crystallography Open Database

Information card for entry 7125576

Preview

Coordinates	7125576.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	t-Butoxycarbonyl-leucyl-(alpha-aminoisobutyryl)-valyl-alanyl-leucyl- (alpha-aminoisobutyryl)-valyl-D-alanyl-D-leucyl-(alpha-aminoisobutyryl)-leucyl -(alpha-aminoisobutyryl)-valyl-methyl ester monohydrate
Formula	C67 H121 N13 O17
Calculated formula	C67 H121 N13 O17
Title of publication	A right handed peptide helix containing a central double D-amino acid segment.
Authors of publication	Aravinda, Subrayashastry; Shamala, Narayanaswamy; Desiraju, Shrilakshmi; Balaram, Padmanabhan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2002
Journal issue	20
Pages of publication	2454 - 2455
a	17.179 ± 0.005 Å
b	13.686 ± 0.004 Å
c	19.053 ± 0.006 Å
α	90°
β	108.845 ± 0.005°
γ	90°
Cell volume	4239 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1592
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2629
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244056 (current)	2019-11-28	cif/ Adding structures of 7125576 via cif-deposit CGI script.	7125576.cif