Crystallography Open Database

Information card for entry 4101246

Preview

Coordinates	4101246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C846 H1919 N262 O491 S8.83
Calculated formula	C849.41 H1342.9 N261.7 O648.31 S12.94
Title of publication	Subangstrom crystallography reveals that short ionic hydrogen bonds, and not a His-Asp low-barrier hydrogen bond, stabilize the transition state in serine protease catalysis.
Authors of publication	Fuhrmann, Cynthia N; Daugherty, Matthew D; Agard, David A
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Journal issue	28
Pages of publication	9086 - 9102
a	65.68 ± 0.07 Å
b	65.68 ± 0.07 Å
c	79.46 ± 0.08 Å
α	90°
β	90°
γ	120°
Cell volume	296844 ± 515 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1999
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	1.691
Diffraction radiation wavelength	0.785 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178758 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/12.	4101246.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101246.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101246.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4101246.cif
396	2008-06-20	Adding new CIF files from J-Am-Chem-Soc-2006/.	4101246.cif