Covid19Pdb5R83

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:
    1.693         0.8270   0.0000   0.5622       0.851 a* - 0.525 c*
    1.537         0.0000   1.0000   0.0000       b*
    1.858        -0.5622   0.0000   0.8270      -0.619 a* + 0.785 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.66 %   
              favored =  97.35 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     0   
Clashscore            =   7.80   
RMS(bonds)            =   0.0130   
RMS(angles)           =   1.78   
MolProbity score      =   1.55   
Resolution            =   1.58   
R-work                =   0.2330   
R-free                =   0.2650   

Additional analysis:

Number of waters      =    95

<B> (all atoms) =   28.97 ( sd =   11.77 ) for       2501 non-hydrogen atoms
<B>   (protein) =   27.69 ( sd =    8.31 ) for       2372 non-hydrogen atoms
<B>     (water) =   50.49 ( sd =   29.28 ) for         95 non-hydrogen atoms
<B>    (others) =   58.85 ( sd =   29.70 ) for         34 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   16.97 /  252.54
B min/max   (protein non-hydrogen atoms) =   16.97 /   87.41
B min/max     (water non-hydrogen atoms) =   19.67 /  252.54
B min/max     (other non-hydrogen atoms) =   31.50 /  124.71

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.01 %   
Rotamer outliers      =   2.30 %   
C-beta deviations     =     1   
Clashscore            =   2.98   
RMS(bonds)            =   0.0115   
RMS(angles)           =   1.60   
MolProbity score      =   1.36   
Resolution            =   1.58   
R-work                =   0.1949   
R-free                =   0.2245   

Additional analysis:

Number of waters      =   194

<B> (all atoms) =   28.82 ( sd =    8.36 ) for       2575 non-hydrogen atoms
<B>   (protein) =   27.77 ( sd =    7.28 ) for       2347 non-hydrogen atoms
<B>     (water) =   38.47 ( sd =    9.32 ) for        194 non-hydrogen atoms
<B>    (others) =   46.09 ( sd =   15.01 ) for         34 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   17.71 /   83.37
B min/max   (protein non-hydrogen atoms) =   17.71 /   69.85
B min/max     (water non-hydrogen atoms) =   18.95 /   73.97
B min/max     (other non-hydrogen atoms) =   31.83 /   83.37

Refinement progression:

Results: