Covid19Pdb5R81

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:
    1.975         0.9278   0.0000   0.3731       0.997 a* + 0.074 c*
    1.875         0.0000   1.0000   0.0000       b*
    1.860        -0.3731   0.0000   0.9278      -0.696 a* + 0.718 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.02 %   
Rotamer outliers      =   2.27 %   
C-beta deviations     =     0   
Clashscore            =   5.69   
RMS(bonds)            =   0.0135   
RMS(angles)           =   1.86   
MolProbity score      =   1.75   
Resolution            =   1.95   
R-work                =   0.1820   
R-free                =   0.2490   

Additional analysis:

Number of waters      =   334

<B> (all atoms) =   44.05 ( sd =   14.24 ) for       2735 non-hydrogen atoms
<B>   (protein) =   42.79 ( sd =   12.36 ) for       2370 non-hydrogen atoms
<B>     (water) =   51.60 ( sd =   17.82 ) for        334 non-hydrogen atoms
<B>    (others) =   92.62 ( sd =   59.60 ) for         31 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   24.01 /  179.18
B min/max   (protein non-hydrogen atoms) =   24.01 /  112.14
B min/max     (water non-hydrogen atoms) =   25.92 /  137.71
B min/max     (other non-hydrogen atoms) =   43.99 /  179.18

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.01 %   
Rotamer outliers      =   1.52 %   
C-beta deviations     =     0   
Clashscore            =   2.74   
RMS(bonds)            =   0.0119   
RMS(angles)           =   1.56   
MolProbity score      =   1.20   
Resolution            =   1.95   
R-work                =   0.2094   
R-free                =   0.2459   

Additional analysis:

Number of waters      =   242

<B> (all atoms) =   42.77 ( sd =    9.33 ) for       2643 non-hydrogen atoms
<B>   (protein) =   42.44 ( sd =    8.39 ) for       2370 non-hydrogen atoms
<B>     (water) =   44.60 ( sd =   16.46 ) for        242 non-hydrogen atoms
<B>    (others) =   60.45 ( sd =   22.26 ) for         31 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   22.44 /   91.51
B min/max   (protein non-hydrogen atoms) =   28.69 /   79.77
B min/max     (water non-hydrogen atoms) =   22.44 /   73.00
B min/max     (other non-hydrogen atoms) =   48.33 /   91.51

Refinement progression:

Results: