Covid19Pdb2D2D

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:
    2.614         1.0000   0.0000   0.0000       0.959 a* - 0.283 c*
    2.645         0.0000   1.0000   0.0000       b*
    2.634         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.84 %   
              favored =  88.81 %   
Rotamer outliers      =   5.60 %   
C-beta deviations     =     2   
Clashscore            =  35.52   
RMS(bonds)            =   0.0109   
RMS(angles)           =   1.58   
MolProbity score      =   3.18   
Resolution            =   2.70   
R-work                =   0.2090   
R-free                =   0.2820   

Additional analysis:

Number of waters      =   136

<B> (all atoms) =   34.47 ( sd =   12.75 ) for       4885 non-hydrogen atoms
<B>   (protein) =   33.94 ( sd =   11.88 ) for       4669 non-hydrogen atoms
<B>     (water) =   31.70 ( sd =    8.91 ) for        136 non-hydrogen atoms
<B>    (others) =   70.49 ( sd =   14.70 ) for         80 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    6.98 /   96.71
B min/max   (protein non-hydrogen atoms) =    6.98 /   79.71
B min/max     (water non-hydrogen atoms) =   12.44 /   59.39
B min/max     (other non-hydrogen atoms) =   50.45 /   96.71

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.17 %   
              favored =  94.66 %   
Rotamer outliers      =   7.72 %   
C-beta deviations     =     3   
Clashscore            =  10.74   
RMS(bonds)            =   0.0117   
RMS(angles)           =   1.61   
MolProbity score      =   2.59   
Resolution            =   2.70   
R-work                =   0.2022   
R-free                =   0.2372   

Additional analysis:

Number of waters      =   181

<B> (all atoms) =   41.12 ( sd =   12.53 ) for       4930 non-hydrogen atoms
<B>   (protein) =   40.91 ( sd =   12.24 ) for       4669 non-hydrogen atoms
<B>     (water) =   36.20 ( sd =    9.79 ) for        181 non-hydrogen atoms
<B>    (others) =   64.62 ( sd =   10.42 ) for         80 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   13.29 /   90.82
B min/max   (protein non-hydrogen atoms) =   20.11 /   90.82
B min/max     (water non-hydrogen atoms) =   13.29 /   74.98
B min/max     (other non-hydrogen atoms) =   50.49 /   80.52

Refinement progression:

Results: