Crystallography Open Database

Information card for entry 7234981

Preview

Coordinates	7234981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H56 Fe2 N8 O
Calculated formula	C88 H56 Fe2 N8 O
SMILES	[Fe]123(O[Fe]456n7c8ccc7c7n4c(cc7)C(=C(c4n5c(cc4)c4n6c(cc4)C(=C8c4ccccc4)c4ccccc4)c4ccccc4)c4ccccc4)n4c5ccc4c4n1c(cc4)C(=C(c1n2c(cc1)c1n3c(cc1)C(=C5c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Highly malleable haem-binding site of the haemoprotein HasA permits stable accommodation of bulky tetraphenylporphycenes
Authors of publication	Sakakibara, Erika; Shisaka, Yuma; Onoda, Hiroki; Koga, Daiki; Xu, Ning; Ono, Toshikazu; Hisaeda, Yoshio; Sugimoto, Hiroshi; Shiro, Yoshitsugu; Watanabe, Yoshihito; Shoji, Osami
Journal of publication	RSC Advances
Year of publication	2019
Journal volume	9
Journal issue	32
Pages of publication	18697
a	17.9013 ± 0.0003 Å
b	17.9013 ± 0.0003 Å
c	42.9649 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	13768.4 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
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
223454 (current)	2019-11-07	cif/ Adding structures of 7234981 via cif-deposit CGI script.	7234981.cif