Structure of IDP00699

2.30 Angstrom resolution crystal strucure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus with BME-free Cys289

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CSGID target
IDP00699 
PDB Id
4NU9 (NCBI MMDB) 
Authors
'A.S.Halavaty,G.Minasov,I.Dubrovska,J.Stam,L.Shuvalova,K.Kwon,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid)' 
Responsible person
Andrei Halavaty 
Responsible lab
Northwestern University 
Deposition Date
Dec 03, 2013 
Release Date
Dec 11, 2013 

Annotation

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Ligands

Ligand code Name Ligand type
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on biological

Structure information

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Unit cell parameters

Space Group
P 21 21 2  
Unit Cell

a=106.64Å, b=118.43Å, c=88.53Å
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
29.87-2.30Å (2.36-2.30Å)  
Rall(%)
16.2 
Rwork(%)
15.9 (19.4) 
Rfree(%)
21.5 (25.8) 
Num. observed reflections
48601 (3443) 
Num. Rfree reflections
2478 (199) 
Completeness(%)
96.4 (94.0) 

Model parameters

Num Atoms
7807  
Num Waters
605  
Num Hetatoms
614  
Model mean isotropic B factor
25.280Å2  
RMSD bond length
0.014Å  
RMSD bond angle
1.705°  
Filename uploaded
4NU9.pdb (uploaded on Mar 01, 2014 2:19 PM)  
Inserted
Mar 01, 2014