Covid19Pdb6PXG

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:
    2.340         0.7754   0.0000  -0.6315       0.386 a* - 0.923 c*
    2.235         0.0000   1.0000   0.0000       b*
    1.992         0.6315   0.0000   0.7754       0.341 a* + 0.940 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.24 %   
              favored =  97.09 %   
Rotamer outliers      =   0.27 %   
C-beta deviations     =     0   
Clashscore            =   7.60   
RMS(bonds)            =   0.0092   
RMS(angles)           =   1.30   
MolProbity score      =   1.58   
Resolution            =   2.10   
R-work                =   0.1810   
R-free                =   0.2250   

Additional analysis:

Number of waters      =   490

<B> (all atoms) =   56.13 ( sd =   18.18 ) for      13415 non-hydrogen atoms
<B>   (protein) =   56.34 ( sd =   18.42 ) for      12925 non-hydrogen atoms
<B>     (water) =   50.76 ( sd =    8.68 ) for        490 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   19.16 /  139.09
B min/max   (protein non-hydrogen atoms) =   19.16 /  139.09
B min/max     (water non-hydrogen atoms) =   26.33 /   73.65
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.30 %   
              favored =  98.45 %   
Rotamer outliers      =   3.38 %   
C-beta deviations     =     5   
Clashscore            =   2.25   
RMS(bonds)            =   0.0111   
RMS(angles)           =   1.60   
MolProbity score      =   1.40   
Resolution            =   2.10   
R-work                =   0.1950   
R-free                =   0.2211   

Additional analysis:

Number of waters      =   703

<B> (all atoms) =   51.49 ( sd =   15.23 ) for      13628 non-hydrogen atoms
<B>   (protein) =   51.47 ( sd =   15.44 ) for      12925 non-hydrogen atoms
<B>     (water) =   51.86 ( sd =   10.53 ) for        703 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   20.22 /  112.73
B min/max   (protein non-hydrogen atoms) =   20.22 /  112.73
B min/max     (water non-hydrogen atoms) =   25.18 /   94.48
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: