Structure of IDP52005

The crystal structure of 3CL MainPro of SARS-CoV-2 with de-oxidized C145

Edit deposit information
CSGID target
IDP52005 
PDB Id
7JFQ (NCBI MMDB
Authors
K.Tan, N.I. Maltseva, L.F. Welk, R.P. Jedrzejczak, A. Joachimiak, Center for Structural Genomics of Infectious Diseases (CSGID)  
Responsible person
Kemin Tan 
Responsible lab
Argonne National Laboratory 
Deposition Date
Jul 17, 2020 
Release Date
 

Annotation

Ligands

Ligand code Name Ligand type
EDO crystallization
FMT crystallization

Structure information

Unit cell parameters

Space Group
P 21 21 2  
Unit Cell

a=44.38Å, b=63.46Å, c=107.25Å
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
41.00-1.55Å (0.00-0.00Å)  
Rall(%)
17.1 
Rwork(%)
16.9 (0.0) 
Rfree(%)
19.8 (0.0) 
Num. observed reflections
46442 (0) 
Num. Rfree reflections
2266 (0) 
Completeness(%)
99.0 (0.0) 

Model parameters

Num Atoms
2418  
Num Waters
259  
Num Hetatoms
275  
Model mean isotropic B factor
20.120Å2  
RMSD bond length
0.000Å  
RMSD bond angle
0.000°  
Filename uploaded
3CLg_X1_refine_4.pdb (uploaded on Aug 26, 2020 3:27 PM)  
Inserted
Aug 26, 2020