Structure of IDP90922

1.78 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Quinate

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CSGID target
IDP90922 
PDB Id
4GUI (NCBI MMDB) 
Authors
S.H.Light,G.Minasov,M.-E.Duban,L.Shuvalova,K.Kwon,A.Lavie,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
Sam Light 
Responsible lab
Northwestern University 
Deposition Date
Aug 29, 2012 
Release Date
Sep 12, 2012 

Annotation

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Ligands

Ligand code Name Ligand type
QIC (1s,3r,4s,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid biological
NI crystallization

Structure information

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Unit cell parameters

Space Group
P 1 21 1  
Unit Cell

a=48.67Å, b=74.43Å, c=63.13Å
α=90.00, β=100.57, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
28.66-1.78Å (1.83-1.78Å)  
Rall(%)
16.1 
Rwork(%)
15.9 (24.4) 
Rfree(%)
18.8 (25.1) 
Num. observed reflections
41302 (3071) 
Num. Rfree reflections
2106 (154) 
Completeness(%)
97.2 (99.3) 

Model parameters

Num Atoms
3858  
Num Waters
239  
Num Hetatoms
271  
Model mean isotropic B factor
33.880Å2  
RMSD bond length
0.008Å  
RMSD bond angle
1.351°  
Filename uploaded
1uin.pdb (uploaded on Sep 03, 2012 4:11 PM)  
Inserted
Sep 03, 2012