Calcium in PDB 1qny: X-Ray Refinement of D2O Soaked Crystal of Concanavalin A

The structure of X-Ray Refinement of D2O Soaked Crystal of Concanavalin A, PDB code: 1qny was solved by J.Habash, J.Raftery, R.Nuttall, H.J.Price, M.S.Lehmann, C.Wilkinson, A.J.Kalb(Gilboa), J.R.Helliwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.7 / 1.8
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	89.110, 87.580, 63.260, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.8

The structure of X-Ray Refinement of D2O Soaked Crystal of Concanavalin A also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Calcium atom in the X-Ray Refinement of D2O Soaked Crystal of Concanavalin A (pdb code 1qny). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the X-Ray Refinement of D2O Soaked Crystal of Concanavalin A, PDB code: 1qny:

Calcium binding site 1 out of 1 in the X-Ray Refinement of D2O Soaked Crystal of Concanavalin A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Refinement of D2O Soaked Crystal of Concanavalin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:10.0 occ:1.00 O A:TYR12 2.3 12.6 1.0 OD1 A:ASN14 2.4 12.7 1.0 O A:HOH2142 2.4 13.3 1.0 O A:HOH2134 2.4 9.6 1.0 OD2 A:ASP19 2.4 13.4 1.0 OD2 A:ASP10 2.5 8.0 1.0 OD1 A:ASP10 2.5 10.8 1.0 CG A:ASP10 2.8 9.9 1.0 CG A:ASN14 3.5 14.5 1.0 C A:TYR12 3.5 12.9 1.0 CG A:ASP19 3.5 13.8 1.0 N A:ASN14 4.0 14.5 1.0 OD1 A:ASP19 4.0 12.5 1.0 CB A:ASN14 4.2 13.4 1.0 MN A:MN301 4.2 10.7 1.0 CB A:ASP10 4.3 9.5 1.0 CA A:TYR12 4.4 12.0 1.0 N A:TYR12 4.4 11.2 1.0 N A:PRO13 4.5 15.1 1.0 CB A:TYR12 4.5 9.7 1.0 CA A:PRO13 4.6 15.4 1.0 O A:HOH2148 4.6 9.8 1.0 ND2 A:ASN14 4.6 12.2 1.0 O A:ASP208 4.6 9.2 1.0 C A:PRO13 4.7 16.1 1.0 CE1 A:HIS24 4.7 11.9 1.0 CA A:ASN14 4.7 14.9 1.0 CB A:ASP19 4.8 12.8 1.0 OD1 A:ASP208 4.8 12.3 1.0 O A:ARG228 4.9 12.2 1.0 CB A:ARG228 4.9 12.1 1.0 CA A:ARG228 5.0 11.0 1.0 CD1 A:TYR12 5.0 12.4 1.0

J.Habash, J.Raftery, R.Nuttall, H.J.Price, M.S.Lehmann, C.Wilkinson, A.J.Kalb(Gilboa), J.R.Helliwell. Direct Determination of the Positions of Deuterium Atoms of Bound Water in Concanavalin A By Neutron Laue Crystallography Acta Crystallogr.,Sect.D V. 56 541 2000.
ISSN: ISSN 0907-4449
PubMed: 10771422
DOI: 10.1107/S0907444900002353