Covid19Pdb5REG

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:
    1.742         0.8622   0.0000   0.5065       0.991 a* + 0.137 c*
    1.628         0.0000   1.0000   0.0000       b*
    1.863        -0.5065   0.0000   0.8622      -0.800 a* + 0.599 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.35 %   
Rotamer outliers      =   1.42 %   
C-beta deviations     =     0   
Clashscore            =   9.94   
RMS(bonds)            =   0.0127   
RMS(angles)           =   1.83   
MolProbity score      =   1.76   
Resolution            =   1.67   
R-work                =   0.1790   
R-free                =   0.2270   

Additional analysis:

Number of waters      =   382

<B> (all atoms) =   24.78 ( sd =   10.22 ) for       2915 non-hydrogen atoms
<B>   (protein) =   22.81 ( sd =    8.63 ) for       2504 non-hydrogen atoms
<B>     (water) =   35.90 ( sd =   10.41 ) for        382 non-hydrogen atoms
<B>    (others) =   35.93 ( sd =   19.77 ) for         29 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   11.93 /   78.30
B min/max   (protein non-hydrogen atoms) =   12.30 /   78.30
B min/max     (water non-hydrogen atoms) =   11.93 /   71.78
B min/max     (other non-hydrogen atoms) =   25.23 /   64.83

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.01 %   
Rotamer outliers      =   1.42 %   
C-beta deviations     =     0   
Clashscore            =   5.37   
RMS(bonds)            =   0.0115   
RMS(angles)           =   1.58   
MolProbity score      =   1.41   
Resolution            =   1.67   
R-work                =   0.1877   
R-free                =   0.2244   

Additional analysis:

Number of waters      =   344

<B> (all atoms) =   25.48 ( sd =    9.35 ) for       2877 non-hydrogen atoms
<B>   (protein) =   23.56 ( sd =    7.43 ) for       2504 non-hydrogen atoms
<B>     (water) =   37.14 ( sd =   10.09 ) for        344 non-hydrogen atoms
<B>    (others) =   43.18 ( sd =   22.34 ) for         29 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    9.98 /   81.65
B min/max   (protein non-hydrogen atoms) =    9.98 /   62.24
B min/max     (water non-hydrogen atoms) =   15.23 /   81.65
B min/max     (other non-hydrogen atoms) =   29.03 /   73.13

Refinement progression:

Results: