Structure of IDP00699

1.72 Angstrom resolution crystal structure of of betaine aldehyde dehydrogenase (betB) P449M point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289

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CSGID target
IDP00699 
PDB Id
5EYU (NCBI MMDB) 
Authors
'A.S.Halavaty,G.Minasov,C.Chen,J.C.Joo,A.F.Yakunin,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid)' 
Responsible person
Andrei Halavaty 
Responsible lab
Northwestern University 
Deposition Date
Nov 25, 2015 
Release Date
Dec 09, 2015 

Annotation

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Ligands

Ligand code Name Ligand type
NAD biological
NA biological
EPE crystallization
PGE crystallization
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on

Structure information

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Unit cell parameters

Space Group
C 1 2 1  
Unit Cell

a=224.27Å, b=102.72Å, c=117.81Å
α=90.00, β=104.75, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
29.66-1.72Å (1.77-1.72Å)  
Rall(%)
16.5 
Rwork(%)
16.4 (26.9) 
Rfree(%)
18.3 (28.9) 
Num. observed reflections
271169 (18059) 
Num. Rfree reflections
13829 (877) 
Completeness(%)
99.2 (89.9) 

Model parameters

Num Atoms
15714  
Num Waters
2334  
Num Hetatoms
2718  
Model mean isotropic B factor
17.820Å2  
RMSD bond length
0.009Å  
RMSD bond angle
1.416°  
Filename uploaded
BetB22-b_3.1_pdbset1_warp_solvent_2_refmac10.pdb (uploaded on Nov 25, 2015 12:59 PM)  
Inserted
Nov 25, 2015