Structure of IDP52003

The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder495

Edit deposit information
CSGID target
IDP52003 
PDB Id
7JIT (NCBI MMDB
Authors
Osipiuk, J., Tesar, C., Endres, M., Lisnyak, V., Maki, S., Taylor, C., Zhang, Y., Zhou, Z., Azizi, S.A., Jones, K., Kathayat, R., Snyder, S.A., Dickinson, B.C., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID) 
Responsible person
Jerzy Osipiuk 
Responsible lab
Argonne National Laboratory 
Deposition Date
Jul 23, 2020 
Release Date
Aug 05, 2020 

Annotation

Ligands

Ligand code Name Ligand type
Y95 5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide biological
ZN biological
CL crystallization
MES MES crystallization
ACT crystallization

Structure information

Unit cell parameters

Space Group
I 41 2 2  
Unit Cell

a=113.91Å, b=113.91Å, c=219.33Å
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
49.67-1.95Å (2.00-1.95Å)  
Rall(%)
17.6 
Rwork(%)
17.5 (30.9) 
Rfree(%)
19.0 (30.5) 
Num. observed reflections
52190 (3491) 
Num. Rfree reflections
2609 (157) 
Completeness(%)
99.3 (91.1) 

Model parameters

Num Atoms
2561  
Num Waters
230  
Num Hetatoms
287  
Model mean isotropic B factor
45.530Å2  
RMSD bond length
0.011Å  
RMSD bond angle
1.677°  
Filename uploaded
7jit.pdb (uploaded on Aug 17, 2020 10:54 AM)  
Inserted
Aug 17, 2020