Iron in PDB 3kyy: Joint Xray/Neutron Crystal Structure Determination of H-Labeled Perdeuterated Rubredoxin at 295K

The structure of Joint Xray/Neutron Crystal Structure Determination of H-Labeled Perdeuterated Rubredoxin at 295K, PDB code: 3kyy was solved by A.S.Gardberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.238, 35.096, 43.858, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 20.2

The binding sites of Iron atom in the Joint Xray/Neutron Crystal Structure Determination of H-Labeled Perdeuterated Rubredoxin at 295K (pdb code 3kyy). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Joint Xray/Neutron Crystal Structure Determination of H-Labeled Perdeuterated Rubredoxin at 295K, PDB code: 3kyy:

Iron binding site 1 out of 1 in the Joint Xray/Neutron Crystal Structure Determination of H-Labeled Perdeuterated Rubredoxin at 295K


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Joint Xray/Neutron Crystal Structure Determination of H-Labeled Perdeuterated Rubredoxin at 295K within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe54 b:7.8 occ:1.00 SG A:CYS41 2.3 8.6 1.0 SG A:CYS8 2.3 9.1 1.0 SG A:CYS5 2.3 7.8 1.0 SG A:CYS38 2.3 7.7 1.0 DB3 A:CYS5 3.2 6.7 1.0 D A:CYS41 3.2 8.9 1.0 DB3 A:CYS38 3.2 6.8 1.0 CB A:CYS38 3.2 7.6 1.0 CB A:CYS5 3.2 7.4 1.0 D A:CYS8 3.2 6.8 1.0 DB3 A:CYS8 3.2 8.0 1.0 DB3 A:CYS41 3.2 8.4 1.0 DB2 A:CYS38 3.3 3.2 1.0 DB2 A:CYS5 3.3 10.5 1.0 CB A:CYS41 3.4 8.8 1.0 CB A:CYS8 3.4 9.8 1.0 DB A:ILE7 3.6 16.6 1.0 DB3 A:TYR10 3.6 11.8 1.0 DB A:ILE40 3.6 7.6 1.0 N A:CYS41 3.8 9.4 1.0 N A:CYS8 3.9 9.5 1.0 DB3 A:ALA43 3.9 8.1 1.0 D A:ALA43 4.0 15.0 1.0 CA A:CYS41 4.1 9.7 1.0 DB2 A:CYS41 4.1 3.9 1.0 D A:TYR10 4.1 22.3 1.0 DB2 A:CYS8 4.1 8.7 1.0 CA A:CYS8 4.2 9.2 1.0 DB2 A:ALA43 4.2 12.0 1.0 DB2 A:TYR10 4.3 8.7 1.0 CB A:TYR10 4.4 8.4 1.0 D A:ILE40 4.4 32.5 1.0 CB A:ALA43 4.5 11.3 1.0 D A:ILE7 4.5 8.0 1.0 CB A:ILE7 4.6 11.3 1.0 CB A:ILE40 4.6 9.9 1.0 D A:GLY42 4.6 16.0 1.0 D A:GLY9 4.6 8.8 1.0 CA A:CYS5 4.6 6.3 1.0 CA A:CYS38 4.6 7.5 1.0 DZ A:PHE48 4.6 13.0 1.0 HG22 A:ILE7 4.8 10.0 1.0 C A:CYS41 4.8 8.9 1.0 N A:ALA43 4.8 8.6 1.0 C A:CYS8 4.8 8.5 1.0 C A:ILE40 4.9 10.4 1.0 N A:GLY42 4.9 8.4 1.0 C A:ILE7 4.9 9.8 1.0 N A:TYR10 4.9 8.3 1.0 N A:GLY9 4.9 8.3 1.0 DA A:CYS38 4.9 7.2 1.0 DA A:CYS41 4.9 9.9 1.0 DA A:CYS8 5.0 7.6 1.0 DA A:CYS5 5.0 2.1 1.0 DD2 A:TYR10 5.0 8.9 1.0

A.S.Gardberg, A.R.Del Castillo, K.L.Weiss, F.Meilleur, M.P.Blakeley, D.A.Myles. Unambiguous Determination of H-Atom Positions: Comparing Results From Neutron and High-Resolution X-Ray Crystallography. Acta Crystallogr.,Sect.D V. 66 558 2010.
ISSN: ISSN 0907-4449
PubMed: 20445231
DOI: 10.1107/S0907444910005494