Covid19Pdb2WII

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:
    2.979         1.0000   0.0000   0.0000       a*
    3.042         0.0000   1.0000   0.0000       b*
    2.755         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.23 %   
              favored =  96.66 %   
Rotamer outliers      =   1.46 %   
C-beta deviations     =     0   
Clashscore            =   9.04   
RMS(bonds)            =   0.0025   
RMS(angles)           =   0.57   
MolProbity score      =   1.82   
Resolution            =   2.70   
R-work                =   0.2170   
R-free                =   0.2520   

Additional analysis:

Number of waters      =   172

<B> (all atoms) =   68.22 ( sd =   30.03 ) for      14442 non-hydrogen atoms
<B>   (protein) =   67.95 ( sd =   29.74 ) for      14081 non-hydrogen atoms
<B>     (water) =   48.18 ( sd =   11.36 ) for        172 non-hydrogen atoms
<B>    (others) =  106.65 ( sd =   32.56 ) for        189 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   23.42 /  558.88
B min/max   (protein non-hydrogen atoms) =   23.42 /  558.88
B min/max     (water non-hydrogen atoms) =   26.05 /   92.88
B min/max     (other non-hydrogen atoms) =   44.40 /  166.57

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.57 %   
              favored =  95.82 %   
Rotamer outliers      =   8.85 %   
C-beta deviations     =     7   
Clashscore            =   5.10   
RMS(bonds)            =   0.0121   
RMS(angles)           =   1.63   
MolProbity score      =   2.28   
Resolution            =   2.70   
R-work                =   0.1837   
R-free                =   0.2322   

Additional analysis:

Number of waters      =   549

<B> (all atoms) =   59.33 ( sd =   22.13 ) for      14819 non-hydrogen atoms
<B>   (protein) =   59.27 ( sd =   22.26 ) for      14081 non-hydrogen atoms
<B>     (water) =   52.07 ( sd =   11.20 ) for        549 non-hydrogen atoms
<B>    (others) =   84.85 ( sd =   17.75 ) for        189 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   20.60 /  215.49
B min/max   (protein non-hydrogen atoms) =   27.44 /  215.49
B min/max     (water non-hydrogen atoms) =   20.60 /  122.71
B min/max     (other non-hydrogen atoms) =   51.48 /  113.84

Refinement progression:

Results: