Structure of IDP90163

1.95 Angstrom Crystal Structure of of Type I 3-Dehydroquinate Dehydratase (aroD) from Clostridium difficile with Covalent Modified Comenic Acid.

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CSGID target
IDP90163 
PDB Id
4H3D (NCBI MMDB) 
Authors
'G.Minasov,S.H.Light,L.Shuvalova,M.-E.Duban,I.Dubrovska,J.Winsor,L.Papazisi,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid)' 
Responsible person
George Minasov 
Responsible lab
Northwestern University 
Deposition Date
Sep 13, 2012 
Release Date
Sep 26, 2012 

Annotation

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Ligands

Ligand code Name Ligand type
PEG crystallization
SHL modified comenic acid biological
ACT crystallization
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on

Structure information

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Unit cell parameters

Space Group
P 1 21 1  
Unit Cell

a=60.27Å, b=138.69Å, c=66.31Å
α=90.00, β=90.01, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
27.64-1.95Å (2.00-1.95Å)  
Rall(%)
15.8 
Rwork(%)
15.6 (18.7) 
Rfree(%)
19.9 (23.1) 
Num. observed reflections
78860 (5731) 
Num. Rfree reflections
4021 (289) 
Completeness(%)
99.8 (99.1) 

Model parameters

Num Atoms
8409  
Num Waters
817  
Num Hetatoms
930  
Model mean isotropic B factor
24.370Å2  
RMSD bond length
0.013Å  
RMSD bond angle
1.325°  
Filename uploaded
rcsb074967.pdb (uploaded on Sep 17, 2012 5:59 PM)  
Inserted
Sep 17, 2012