Structure of IDP95303

2.25 Angstrom Resolution Crystal Structure of Fatty-Acid-CoA Ligase (FadD32) from Mycobacterium smegmatis in complex with Inhibitor 5''-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine.

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CSGID target
IDP95303 
PDB Id
5ICR (NCBI MMDB) 
Authors
G.Minasov,L.Shuvalova,D.Hung,S.L.Fisher,J.Edelstein,O.Kiryukhina,I.Dubrovska,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
George Minasov 
Responsible lab
Northwestern University 
Deposition Date
Feb 23, 2016 
Release Date
Apr 06, 2016 

Annotation

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Ligands

Ligand code Name Ligand type
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on biological
SO4 sulfate crystallization
CL chloride crystallization
GOL glycerol crystallization

Structure information

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Unit cell parameters

Space Group
P 21 21 21  
Unit Cell

a=90.29Å, b=153.56Å, c=201.25Å
α=90.00, β=90.00, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
29.86-2.25Å (2.31-2.25Å)  
Rall(%)
17.5 
Rwork(%)
17.3 (27.7) 
Rfree(%)
21.9 (31.7) 
Num. observed reflections
132999 (9680) 
Num. Rfree reflections
6649 (466) 
Completeness(%)
99.9 (100.0) 

Model parameters

Num Atoms
18962  
Num Waters
1125  
Num Hetatoms
1380  
Model mean isotropic B factor
48.820Å2  
RMSD bond length
0.011Å  
RMSD bond angle
1.554°  
Filename uploaded
5icr.pdb (uploaded on Jul 25, 2016 12:15 PM)  
Inserted
Jul 25, 2016