Calcium in PDB 2a7a: On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength

The structure of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength, PDB code: 2a7a was solved by C.Mueller-Dieckmann, S.Panjikar, P.A.Tucker, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	61.968, 85.059, 88.367, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 20.6

The structure of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength also contains other interesting chemical elements:

Manganese	(Mn)	1 atom
Xenon	(Xe)	5 atoms

The binding sites of Calcium atom in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength (pdb code 2a7a). 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 On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength, PDB code: 2a7a:

Calcium binding site 1 out of 1 in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:2.0 occ:1.00 OD1 A:ASN14 2.3 4.1 1.0 O A:TYR12 2.3 5.7 1.0 O A:HOH310 2.4 2.0 1.0 OD2 A:ASP19 2.4 4.0 1.0 O A:HOH322 2.4 2.0 1.0 OD1 A:ASP10 2.5 6.1 1.0 OD2 A:ASP10 2.5 5.1 1.0 CG A:ASP10 2.8 5.1 1.0 CG A:ASN14 3.5 4.3 1.0 CG A:ASP19 3.5 7.7 1.0 C A:TYR12 3.6 5.3 1.0 N A:ASN14 3.9 5.2 1.0 OD1 A:ASP19 3.9 3.8 1.0 CB A:ASN14 4.1 3.4 1.0 MN A:MN301 4.2 2.6 1.0 CB A:ASP10 4.3 3.6 1.0 CA A:TYR12 4.4 4.8 1.0 N A:TYR12 4.4 5.3 1.0 O A:HOH309 4.4 2.6 1.0 CB A:TYR12 4.5 4.2 1.0 N A:PRO13 4.6 6.4 1.0 ND2 A:ASN14 4.6 2.3 1.0 O A:ASP208 4.6 5.2 1.0 CE1 A:HIS24 4.6 6.7 1.0 CA A:PRO13 4.6 6.7 1.0 C A:PRO13 4.7 5.9 1.0 CB A:ASP19 4.7 6.4 1.0 CA A:ASN14 4.7 5.0 1.0 O A:ARG228 4.7 6.4 1.0 OD1 A:ASP208 4.7 5.1 1.0 CB A:ARG228 4.8 4.4 1.0 CA A:ARG228 4.8 5.1 1.0 NE2 A:HIS24 4.9 5.3 1.0 CD1 A:TYR12 5.0 2.4 1.0

C.Mueller-Dieckmann, S.Panjikar, P.A.Tucker, M.S.Weiss. On the Routine Use of Soft X-Rays in Macromolecular Crystallography. Part III. the Optimal Data-Collection Wavelength. Acta Crystallogr.,Sect.D V. 61 1263 2005.
ISSN: ISSN 0907-4449
PubMed: 16131760
DOI: 10.1107/S0907444905021475