Structure of IDP52003

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with ebselen

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CSGID target
IDP52003 
PDB Id
7M1Y (NCBI MMDB) 
Authors
Osipiuk, J., Tesar, C., Endres, M., Maltseva, N., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID) 
Responsible person
Jerzy Osipiuk 
Responsible lab
Argonne National Laboratory 
Deposition Date
Mar 15, 2021 
Release Date
Mar 24, 2021 

Annotation

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Ligands

Ligand code Name Ligand type
9JT ~{n}-phenyl-2-selanyl-benzamide biological
ZN zinc biological
CL chloride crystallization
GOL glycerol crystallization
IOD crystallization
FMT formate crystallization
NA crystallization

Structure information

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Unit cell parameters

Space Group
P 65 2 2  
Unit Cell

a=114.89Å, b=114.89Å, c=252.82Å
α=90.00, β=90.00, γ=120.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
49.80-2.02Å (2.07-2.02Å)  
Rall(%)
18.6 
Rwork(%)
18.4 (34.6) 
Rfree(%)
21.3 (34.9) 
Num. observed reflections
65254 (4718) 
Num. Rfree reflections
3262 (220) 
Completeness(%)
99.9 (99.3) 

Model parameters

Num Atoms
5062  
Num Waters
234  
Num Hetatoms
309  
Model mean isotropic B factor
56.590Å2  
RMSD bond length
0.010Å  
RMSD bond angle
1.614°  
Filename uploaded
7m1y.pdb (uploaded on Mar 30, 2021 1:09 PM)  
Inserted
Mar 30, 2021