Covid19Pdb2GZ7

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:
    1.832         0.9686   0.0000   0.2488       a* - 0.005 c*
    1.814         0.0000   1.0000   0.0000       b*
    1.784        -0.2488   0.0000   0.9686      -0.448 a* + 0.894 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.03 %   
Rotamer outliers      =   6.46 %   
C-beta deviations     =     0   
Clashscore            =   8.46   
RMS(bonds)            =   0.0069   
RMS(angles)           =   1.57   
MolProbity score      =   2.07   
Resolution            =   1.86   
R-work                =   0.2040   
R-free                =   0.2330   

Additional analysis:

Number of waters      =   263

<B> (all atoms) =   31.88 ( sd =   11.55 ) for       2661 non-hydrogen atoms
<B>   (protein) =   30.42 ( sd =   10.48 ) for       2370 non-hydrogen atoms
<B>     (water) =   41.57 ( sd =   11.63 ) for        263 non-hydrogen atoms
<B>    (others) =   64.02 ( sd =    3.05 ) for         28 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   12.64 /  112.29
B min/max   (protein non-hydrogen atoms) =   12.64 /  112.29
B min/max     (water non-hydrogen atoms) =   18.57 /   96.88
B min/max     (other non-hydrogen atoms) =   60.06 /   69.73

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.70 %   
Rotamer outliers      =   3.80 %   
C-beta deviations     =     2   
Clashscore            =   3.38   
RMS(bonds)            =   0.0114   
RMS(angles)           =   1.57   
MolProbity score      =   1.64   
Resolution            =   1.86   
R-work                =   0.1860   
R-free                =   0.2221   

Additional analysis:

Number of waters      =   315

<B> (all atoms) =   33.75 ( sd =   13.64 ) for       2713 non-hydrogen atoms
<B>   (protein) =   31.34 ( sd =    9.47 ) for       2370 non-hydrogen atoms
<B>     (water) =   44.28 ( sd =   11.35 ) for        315 non-hydrogen atoms
<B>    (others) =  118.92 ( sd =    0.45 ) for         28 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   17.56 /  119.40
B min/max   (protein non-hydrogen atoms) =   17.56 /   82.77
B min/max     (water non-hydrogen atoms) =   18.36 /   78.58
B min/max     (other non-hydrogen atoms) =  117.80 /  119.40

Refinement progression:

Results: