Journal: J.Biol.Chem. / Year: 2016 Title: Structural and Functional Characterization of the PaaI Thioesterase from Streptococcus pneumoniae Reveals a Dual Specificity for Phenylacetyl-CoA and Medium-chain Fatty Acyl-CoAs and a Novel ...Title: Structural and Functional Characterization of the PaaI Thioesterase from Streptococcus pneumoniae Reveals a Dual Specificity for Phenylacetyl-CoA and Medium-chain Fatty Acyl-CoAs and a Novel CoA-induced Fit Mechanism. Authors: Khandokar, Y.B. / Srivastava, P. / Sarker, S. / Swarbrick, C.M. / Aragao, D. / Cowieson, N. / Forwood, J.K.
Resolution: 2.2→81.06 Å / Cor.coef. Fo:Fc: 0.937 / Cor.coef. Fo:Fc free: 0.92 / SU B: 0.006 / SU ML: 0 / Cross valid method: THROUGHOUT / ESU R: 0.186 / ESU R Free: 0.216 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2366
2715
5 %
RANDOM
Rwork
0.2029
-
-
-
obs
0.20455
51359
95.64 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 32.009 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0 Å2
-0 Å2
-0.01 Å2
2-
-
-0 Å2
0 Å2
3-
-
-
0 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→81.06 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7703
0
192
429
8324
LS refinement shell
Resolution: 2.2→2.257 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.285
203
-
Rwork
0.237
3815
-
obs
-
-
96.19 %
+
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