Covid19Pdb1WNC

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:
    3.395         0.9534   0.0000   0.3018       a* + 0.002 c*
    2.636         0.0000   1.0000   0.0000       b*
    2.584        -0.3018   0.0000   0.9534      -0.463 a* + 0.886 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =  16.51 %   
              favored =  61.86 %   
Rotamer outliers      =  15.66 %   
C-beta deviations     =     1   
Clashscore            = 151.03   
RMS(bonds)            =   0.0142   
RMS(angles)           =   2.00   
MolProbity score      =   4.45   
Resolution            =   2.80   
R-work                =   0.2330   
R-free                =   0.2730   

Additional analysis:

Number of waters      =   651

<B> (all atoms) =   43.46 ( sd =   18.90 ) for       4131 non-hydrogen atoms
<B>   (protein) =   42.07 ( sd =   18.51 ) for       3480 non-hydrogen atoms
<B>     (water) =   50.88 ( sd =   19.22 ) for        651 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    1.20 /  120.20
B min/max   (protein non-hydrogen atoms) =    1.20 /   97.32
B min/max     (water non-hydrogen atoms) =    7.93 /  120.20
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.47 %   
              favored =  97.91 %   
Rotamer outliers      =  12.88 %   
C-beta deviations     =     0   
Clashscore            =  11.28   
RMS(bonds)            =   0.0119   
RMS(angles)           =   1.45   
MolProbity score      =   2.43   
Resolution            =   2.80   
R-work                =   0.2094   
R-free                =   0.3131   

Additional analysis:

Number of waters      =   331

<B> (all atoms) =   65.06 ( sd =   13.63 ) for       3811 non-hydrogen atoms
<B>   (protein) =   66.61 ( sd =   12.39 ) for       3480 non-hydrogen atoms
<B>     (water) =   48.79 ( sd =   15.33 ) for        331 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.11 /  110.89
B min/max   (protein non-hydrogen atoms) =   42.49 /  110.89
B min/max     (water non-hydrogen atoms) =   14.11 /  105.37
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: