Covid19Pdb3D0H

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:
    3.101         0.7234   0.0000   0.6904       0.655 a* + 0.756 c*
    3.012         0.0000   1.0000   0.0000       b*
    2.985        -0.6904   0.0000   0.7234      -0.540 a* + 0.842 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   2.88 %   
              favored =  84.42 %   
Rotamer outliers      =   9.96 %   
C-beta deviations     =     1   
Clashscore            =  18.79   
RMS(bonds)            =   0.0105   
RMS(angles)           =   1.31   
MolProbity score      =   3.20   
Resolution            =   3.10   
R-work                =   0.2210   
R-free                =   0.3020   

Additional analysis:

Number of waters      =    27

<B> (all atoms) =   75.25 ( sd =   22.31 ) for      12643 non-hydrogen atoms
<B>   (protein) =   75.07 ( sd =   22.05 ) for      12522 non-hydrogen atoms
<B>     (water) =   41.69 ( sd =   13.45 ) for         27 non-hydrogen atoms
<B>    (others) =  108.98 ( sd =   25.73 ) for         94 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.80 /  148.76
B min/max   (protein non-hydrogen atoms) =   26.90 /  144.75
B min/max     (water non-hydrogen atoms) =   15.80 /   71.92
B min/max     (other non-hydrogen atoms) =   52.61 /  148.76

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.72 %   
              favored =  93.32 %   
Rotamer outliers      =  12.32 %   
C-beta deviations     =     8   
Clashscore            =   6.74   
RMS(bonds)            =   0.0125   
RMS(angles)           =   1.62   
MolProbity score      =   2.63   
Resolution            =   3.05   
R-work                =   0.2060   
R-free                =   0.2493   

Additional analysis:

Number of waters      =   156

<B> (all atoms) =   93.94 ( sd =   26.81 ) for      12772 non-hydrogen atoms
<B>   (protein) =   93.96 ( sd =   26.11 ) for      12522 non-hydrogen atoms
<B>     (water) =   58.24 ( sd =   13.33 ) for        156 non-hydrogen atoms
<B>    (others) =  149.73 ( sd =   36.63 ) for         94 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   31.42 /  201.24
B min/max   (protein non-hydrogen atoms) =   45.96 /  174.90
B min/max     (water non-hydrogen atoms) =   31.42 /  116.39
B min/max     (other non-hydrogen atoms) =   64.76 /  201.24

Refinement progression:

Results: