Covid19Pdb3D0G

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:
    2.708         0.8170   0.0000  -0.5766       0.672 a* - 0.740 c*
    2.832         0.0000   1.0000   0.0000       b*
    2.826         0.5766   0.0000   0.8170       0.492 a* + 0.870 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.77 %   
              favored =  89.33 %   
Rotamer outliers      =  11.06 %   
C-beta deviations     =     5   
Clashscore            =   9.87   
RMS(bonds)            =   0.0100   
RMS(angles)           =   1.28   
MolProbity score      =   2.88   
Resolution            =   2.80   
R-work                =   0.2140   
R-free                =   0.2790   

Additional analysis:

Number of waters      =    27

<B> (all atoms) =   74.50 ( sd =   22.17 ) for      12643 non-hydrogen atoms
<B>   (protein) =   74.35 ( sd =   22.06 ) for      12522 non-hydrogen atoms
<B>     (water) =   51.78 ( sd =    9.95 ) for         27 non-hydrogen atoms
<B>    (others) =  101.16 ( sd =   19.95 ) for         94 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   35.80 /  140.75
B min/max   (protein non-hydrogen atoms) =   35.80 /  140.75
B min/max     (water non-hydrogen atoms) =   37.89 /   76.15
B min/max     (other non-hydrogen atoms) =   53.92 /  129.01

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.92 %   
              favored =  94.70 %   
Rotamer outliers      =  11.50 %   
C-beta deviations     =     9   
Clashscore            =   5.72   
RMS(bonds)            =   0.0123   
RMS(angles)           =   1.63   
MolProbity score      =   2.48   
Resolution            =   2.79   
R-work                =   0.2061   
R-free                =   0.2424   

Additional analysis:

Number of waters      =   222

<B> (all atoms) =   94.88 ( sd =   27.14 ) for      12838 non-hydrogen atoms
<B>   (protein) =   94.96 ( sd =   26.71 ) for      12522 non-hydrogen atoms
<B>     (water) =   68.93 ( sd =   13.23 ) for        222 non-hydrogen atoms
<B>    (others) =  146.30 ( sd =   30.10 ) for         94 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   40.48 /  189.44
B min/max   (protein non-hydrogen atoms) =   44.88 /  181.78
B min/max     (water non-hydrogen atoms) =   40.48 /  118.08
B min/max     (other non-hydrogen atoms) =   68.93 /  189.44

Refinement progression:

Results: