Covid19Pdb3D62

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:
    2.648         1.0000   0.0000   0.0000       a*
    2.599         0.0000   1.0000   0.0000       b*
    2.612         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   2.69 %   
              favored =  90.24 %   
Rotamer outliers      =   6.98 %   
C-beta deviations     =     0   
Clashscore            =  12.33   
RMS(bonds)            =   0.0084   
RMS(angles)           =   1.09   
MolProbity score      =   2.79   
Resolution            =   2.70   
R-work                =   0.2590   
R-free                =   0.3630   

Additional analysis:

Number of waters      =    53

<B> (all atoms) =   37.01 ( sd =    5.45 ) for       2390 non-hydrogen atoms
<B>   (protein) =   36.68 ( sd =    4.85 ) for       2322 non-hydrogen atoms
<B>     (water) =   48.03 ( sd =   11.76 ) for         53 non-hydrogen atoms
<B>    (others) =   49.24 ( sd =    1.48 ) for         15 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   24.21 /   74.53
B min/max   (protein non-hydrogen atoms) =   25.24 /   48.33
B min/max     (water non-hydrogen atoms) =   24.21 /   74.53
B min/max     (other non-hydrogen atoms) =   44.95 /   50.39

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.34 %   
              favored =  91.58 %   
Rotamer outliers      =  10.47 %   
C-beta deviations     =     0   
Clashscore            =   9.52   
RMS(bonds)            =   0.0113   
RMS(angles)           =   1.61   
MolProbity score      =   2.78   
Resolution            =   2.70   
R-work                =   0.2613   
R-free                =   0.3460   

Additional analysis:

Number of waters      =    43

<B> (all atoms) =   62.60 ( sd =   15.69 ) for       2380 non-hydrogen atoms
<B>   (protein) =   62.76 ( sd =   15.74 ) for       2322 non-hydrogen atoms
<B>     (water) =   52.63 ( sd =   11.78 ) for         43 non-hydrogen atoms
<B>    (others) =   67.80 ( sd =    1.73 ) for         15 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   28.67 /  111.19
B min/max   (protein non-hydrogen atoms) =   28.75 /  111.19
B min/max     (water non-hydrogen atoms) =   28.67 /   82.83
B min/max     (other non-hydrogen atoms) =   63.76 /   69.64

Refinement progression:

Results: