Structure of IDP52003

Papain-Like Protease of SARS CoV-2 in Complex with Jun9-72-2 Inhibitor

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CSGID target
IDP52003 
PDB Id
7SDR (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
Sep 29, 2021 
Release Date
 

Annotation

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Ligands

Ligand code Name Ligand type
JW9 unknown biological
ZN zinc biological
EDO ethylene diol crystallization
CL chloride crystallization
GOL glycerol crystallization

Structure information

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Unit cell parameters

Space Group
P 21 21 21  
Unit Cell

a=99.07Å, b=112.61Å, c=127.68Å
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
48.49-2.72Å (2.79-2.72Å)  
Rall(%)
17.5 
Rwork(%)
17.3 (32.0) 
Rfree(%)
21.2 (31.4) 
Num. observed reflections
38764 (2629) 
Num. Rfree reflections
2015 (144) 
Completeness(%)
99.2 (92.6) 

Model parameters

Num Atoms
7494  
Num Waters
159  
Num Hetatoms
255  
Model mean isotropic B factor
59.660Å2  
RMSD bond length
0.009Å  
RMSD bond angle
1.535°  
Filename uploaded
y3_av9k_refmac1.pdb (uploaded on Oct 04, 2021 10:21 AM)  
Inserted
Oct 04, 2021