Covid19Pdb5X4S

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:
    2.161         1.0000   0.0000   0.0000       0.894 a* - 0.447 b*
    2.161         0.0000   1.0000   0.0000       b*
    2.179         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  92.83 %   
Rotamer outliers      =   2.49 %   
C-beta deviations     =     0   
Clashscore            =  10.48   
RMS(bonds)            =   0.0043   
RMS(angles)           =   1.04   
MolProbity score      =   2.30   
Resolution            =   2.20   
R-work                =   0.2520   
R-free                =   0.2820   

Additional analysis:

Number of waters      =    84

<B> (all atoms) =   54.86 ( sd =   15.82 ) for       2278 non-hydrogen atoms
<B>   (protein) =   54.57 ( sd =   15.90 ) for       2152 non-hydrogen atoms
<B>     (water) =   56.39 ( sd =   10.32 ) for         84 non-hydrogen atoms
<B>    (others) =   66.27 ( sd =   15.99 ) for         42 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   28.70 /  135.73
B min/max   (protein non-hydrogen atoms) =   28.70 /  135.73
B min/max     (water non-hydrogen atoms) =   32.22 /   78.64
B min/max     (other non-hydrogen atoms) =   42.57 /   94.36

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.38 %   
              favored =  93.21 %   
Rotamer outliers      =   4.98 %   
C-beta deviations     =     0   
Clashscore            =   4.89   
RMS(bonds)            =   0.0111   
RMS(angles)           =   1.66   
MolProbity score      =   2.22   
Resolution            =   2.20   
R-work                =   0.2252   
R-free                =   0.2445   

Additional analysis:

Number of waters      =   113

<B> (all atoms) =   47.36 ( sd =   10.53 ) for       2307 non-hydrogen atoms
<B>   (protein) =   46.82 ( sd =   10.29 ) for       2152 non-hydrogen atoms
<B>     (water) =   54.11 ( sd =   12.14 ) for        113 non-hydrogen atoms
<B>    (others) =   56.80 ( sd =    7.69 ) for         42 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   12.33 /   88.87
B min/max   (protein non-hydrogen atoms) =   12.33 /   88.87
B min/max     (water non-hydrogen atoms) =   31.15 /   84.61
B min/max     (other non-hydrogen atoms) =   47.41 /   68.21

Refinement progression:

Results: