Structure of IDP52005

THE 1.28A CRYSTAL STRUCTURE OF 3CL MAINPRO OF SARS-COV-2 WITH OXIDIZED C145 (sulfinic acid cysteine)

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CSGID target
IDP52005 
PDB Id
6XKH (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
CSD modified residue
EDO ethylene diol crystallization
FMT formate crystallization
ACT crystallization

Structure information

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Unit cell parameters

Space Group
C 1 2 1  
Unit Cell

a=96.65Å, b=83.31Å, c=54.66Å
α=90.00, β=118.00, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
32.64-1.28Å (0.00-0.00Å)  
Rall(%)
15.7 
Rwork(%)
15.6 (0.0) 
Rfree(%)
17.5 (0.0) 
Num. observed reflections
101051 (0) 
Num. Rfree reflections
5183 (0) 
Completeness(%)
98.2 (0.0) 

Model parameters

Num Atoms
4877  
Num Waters
239  
Num Hetatoms
299  
Model mean isotropic B factor
37.260Å2  
RMSD bond length
0.000Å  
RMSD bond angle
0.000°  
Filename uploaded
3CLf_X1_refine_8.pdb (uploaded on Aug 26, 2020 2:06 PM)  
Inserted
Aug 26, 2020