Crystallography Open Database

Information card for entry 4125365

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Structure parameters

Formula	C22 H37 N5 O7
Calculated formula	C22 H37 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	9.8381 ± 0.0002 Å
b	10.3396 ± 0.0002 Å
c	25.5626 ± 0.0018 Å
α	90°
β	97.525 ± 0.007°
γ	90°
Cell volume	2577.9 ± 0.2 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	0.047
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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