Crystallography Open Database

Information card for entry 2019362

2019361 << 2019362 >> 2019363

Preview

Coordinates	2019362.cif
Original IUCr paper	HTML

Structure parameters

Common name	B12r
Formula	C70 H76.5 Co D33.5 N13 O23.5 P
Calculated formula	C66.176 H105.862 Co N13 O21.912 P
Title of publication	High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin
Authors of publication	Jogl, Gerwald; Wang, Xiaoping; Mason, Sax A.; Kovalevsky, Andrey; Mustyakimov, Marat; Fisher, Zöe; Hoffman, Christina; Kratky, Christoph; Langan, Paul
Journal of publication	Acta Crystallographica Section D Biological Crystallography
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	584 - 591
a	15.9795 ± 0.0009 Å
b	21.8889 ± 0.0013 Å
c	26.8095 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	9377.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2363
Weighted residual factors for all reflections included in the refinement	0.2612
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.53798 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
209447 (current)	2018-08-07	cif/2/ Removing duplicate rows from the ATOM_TYPE loop in entries 2000415, 2002890, 2003204, 2003374, 2005076, 2005527, 2005892, 2006239, 2007746, 2009363, 2009442, 2010816, 2011730, 2012013, 2012363, 2013930, 2017021, 2019362, 2019804.	2019362.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2019362.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	2019362.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	2019362.cif
99294	2014-01-30	cif/ Adding structures of 2019362 via cif-deposit CGI script.	2019362.cif