Structure of IDP52003

Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 inhibitor

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CSGID target
IDP52003 
PDB Id
7SQE (NCBI MMDB) 
Authors
Osipiuk, J., Tesar, C., Endres, M., Wang, J., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID) 
Responsible person
Jerzy Osipiuk 
Responsible lab
Argonne National Laboratory 
Deposition Date
Nov 05, 2020 
Release Date
 

Annotation

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Ligands

Ligand code Name Ligand type
JWX unknown biological
ZN zinc biological
CL chloride crystallization
EDO ethylene diol crystallization

Structure information

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Unit cell parameters

Space Group
P 21 21 21  
Unit Cell

a=99.74Å, b=112.83Å, c=127.69Å
α=90.00, β=90.00, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
45.87-2.00Å (2.05-2.00Å)  
Rall(%)
17.5 
Rwork(%)
17.4 (30.7) 
Rfree(%)
20.5 (31.1) 
Num. observed reflections
95990 (6888) 
Num. Rfree reflections
4799 (347) 
Completeness(%)
98.3 (96.3) 

Model parameters

Num Atoms
7575  
Num Waters
392  
Num Hetatoms
493  
Model mean isotropic B factor
54.070Å2  
RMSD bond length
0.009Å  
RMSD bond angle
1.558°  
Filename uploaded
y3_av1o_refmac2.pdb (uploaded on Nov 08, 2021 9:52 AM)  
Inserted
Nov 08, 2021