Covid19Pdb2Z9J

Content:

• See also
• Deposited
• (Re-)refinement

See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

    Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
    1.907         1.0000   0.0000   0.0000       0.956 a* - 0.292 c*
    1.920         0.0000   1.0000   0.0000       b*
    1.918         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.17 %   
              favored =  96.51 %   
Rotamer outliers      =   3.85 %   
C-beta deviations     =     0   
Clashscore            =  14.26   
RMS(bonds)            =   0.0092   
RMS(angles)           =   1.67   
MolProbity score      =   2.33   
Resolution            =   1.95   
R-work                =   0.1940   
R-free                =   0.2480   

Additional analysis:

Number of waters      =   732

<B> (all atoms) =   31.28 ( sd =    9.73 ) for       5440 non-hydrogen atoms
<B>   (protein) =   29.68 ( sd =    8.84 ) for       4686 non-hydrogen atoms
<B>     (water) =   40.88 ( sd =    8.80 ) for        732 non-hydrogen atoms
<B>    (others) =   53.08 ( sd =    8.98 ) for         22 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.31 /   67.82
B min/max   (protein non-hydrogen atoms) =   14.31 /   60.51
B min/max     (water non-hydrogen atoms) =   17.67 /   67.82
B min/max     (other non-hydrogen atoms) =   36.69 /   64.85

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.67 %   
Rotamer outliers      =   3.65 %   
C-beta deviations     =     2   
Clashscore            =   5.04   
RMS(bonds)            =   0.0116   
RMS(angles)           =   1.55   
MolProbity score      =   1.69   
Resolution            =   1.95   
R-work                =   0.1930   
R-free                =   0.2321   

Additional analysis:

Number of waters      =   707

<B> (all atoms) =   32.74 ( sd =   12.74 ) for       5415 non-hydrogen atoms
<B>   (protein) =   30.43 ( sd =   10.61 ) for       4686 non-hydrogen atoms
<B>     (water) =   47.01 ( sd =   13.74 ) for        707 non-hydrogen atoms
<B>    (others) =   65.32 ( sd =   33.83 ) for         22 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.54 /  146.81
B min/max   (protein non-hydrogen atoms) =   14.54 /   82.89
B min/max     (water non-hydrogen atoms) =   16.29 /  110.13
B min/max     (other non-hydrogen atoms) =   39.55 /  146.81

Refinement progression:

Results: