Covid19Pdb5REN

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:
    2.269         0.9809   0.0000   0.1945       a* - 0.014 c*
    2.056         0.0000   1.0000   0.0000       b*
    2.035        -0.1945   0.0000   0.9809      -0.444 a* + 0.896 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.32 %   
              favored =  95.70 %   
Rotamer outliers      =   1.14 %   
C-beta deviations     =     0   
Clashscore            =   6.12   
RMS(bonds)            =   0.0138   
RMS(angles)           =   1.85   
MolProbity score      =   1.68   
Resolution            =   2.15   
R-work                =   0.1740   
R-free                =   0.2780   

Additional analysis:

Number of waters      =   336

<B> (all atoms) =   34.34 ( sd =   10.63 ) for       2736 non-hydrogen atoms
<B>   (protein) =   33.29 ( sd =   10.12 ) for       2370 non-hydrogen atoms
<B>     (water) =   41.09 ( sd =   11.04 ) for        336 non-hydrogen atoms
<B>    (others) =   41.09 ( sd =   15.61 ) for         30 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   17.42 /   96.84
B min/max   (protein non-hydrogen atoms) =   18.35 /   96.84
B min/max     (water non-hydrogen atoms) =   17.42 /   94.31
B min/max     (other non-hydrogen atoms) =   31.58 /   61.03

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.99 %   
              favored =  94.70 %   
Rotamer outliers      =   1.52 %   
C-beta deviations     =     0   
Clashscore            =   4.22   
RMS(bonds)            =   0.0114   
RMS(angles)           =   1.57   
MolProbity score      =   1.71   
Resolution            =   2.15   
R-work                =   0.1773   
R-free                =   0.2524   

Additional analysis:

Number of waters      =   280

<B> (all atoms) =   34.12 ( sd =    8.52 ) for       2680 non-hydrogen atoms
<B>   (protein) =   33.02 ( sd =    7.52 ) for       2370 non-hydrogen atoms
<B>     (water) =   42.54 ( sd =   10.10 ) for        280 non-hydrogen atoms
<B>    (others) =   42.15 ( sd =   17.59 ) for         30 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   18.52 /   87.68
B min/max   (protein non-hydrogen atoms) =   18.52 /   65.38
B min/max     (water non-hydrogen atoms) =   21.41 /   87.68
B min/max     (other non-hydrogen atoms) =   31.66 /   60.55

Refinement progression:

Results: