Structure of IDP52005

The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine)

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CSGID target
IDP52005 
PDB Id
6XKF (NCBI MMDB) 
Authors
K.Tan, N.I. Maltseva, L.F. Welk, R.P. Jedrzejczak, L. Coates, A.Y. Kovalevskyi, A. Joachimiak, Center for Structural Genomics of Infectious Diseases (CSGID) 
Responsible person
Kemin Tan 
Responsible lab
Argonne National Laboratory 
Deposition Date
Jun 26, 2020 
Release Date
 

Annotation

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Ligands

Ligand code Name Ligand type
CSX modified residue
EDO ethylene diol crystallization
CL chloride crystallization

Structure information

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Unit cell parameters

Space Group
P 1 21 1  
Unit Cell

a=44.88Å, b=53.79Å, c=115.26Å
α=90.00, β=100.97, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
37.72-1.80Å (0.00-0.00Å)  
Rall(%)
19.2 
Rwork(%)
19.0 (0.0) 
Rfree(%)
23.9 (0.0) 
Num. observed reflections
50284 (0) 
Num. Rfree reflections
2559 (0) 
Completeness(%)
95.8 (0.0) 

Model parameters

Num Atoms
4779  
Num Waters
138  
Num Hetatoms
161  
Model mean isotropic B factor
43.420Å2  
RMSD bond length
0.000Å  
RMSD bond angle
0.000°  
Filename uploaded
3CLe_CSX145.pdb (uploaded on Aug 26, 2020 1:52 PM)  
Inserted
Aug 26, 2020