Crystallography Open Database

Information card for entry 4125356

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Structure parameters

Formula	C28 H49 N5 O7
Calculated formula	C28 H49 N5 O7
Title of publication	Diversity of Secondary Structure in Catalytic Peptides with β-Turn-Biased Sequences.
Authors of publication	Metrano, Anthony J.; Abascal, Nadia C.; Mercado, Brandon Q.; Paulson, Eric K.; Hurtley, Anna E.; Miller, Scott J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	1
Pages of publication	492 - 516
a	11.7165 ± 0.0008 Å
b	16.9463 ± 0.0012 Å
c	16.0776 ± 0.0011 Å
α	90°
β	91.257 ± 0.003°
γ	90°
Cell volume	3191.5 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0426
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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