Covid19Pdb6C6X

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:
    1.963         0.9869   0.0000   0.1616       0.983 a* - 0.186 c*
    1.928         0.0000   1.0000   0.0000       b*
    2.185        -0.1616   0.0000   0.9869      -0.162 a* + 0.987 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.57 %   
Rotamer outliers      =   3.59 %   
C-beta deviations     =     0   
Clashscore            =   5.67   
RMS(bonds)            =   0.0062   
RMS(angles)           =   1.11   
MolProbity score      =   1.82   
Resolution            =   1.99   
R-work                =   0.1760   
R-free                =   0.2080   

Additional analysis:

Number of waters      =   940

<B> (all atoms) =   40.56 ( sd =   14.52 ) for      13929 non-hydrogen atoms
<B>   (protein) =   40.30 ( sd =   14.78 ) for      12989 non-hydrogen atoms
<B>     (water) =   44.11 ( sd =    9.52 ) for        940 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.07 /  142.98
B min/max   (protein non-hydrogen atoms) =   14.07 /  142.98
B min/max     (water non-hydrogen atoms) =   19.31 /   72.92
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.51 %   
Rotamer outliers      =   3.12 %   
C-beta deviations     =     0   
Clashscore            =   4.22   
RMS(bonds)            =   0.0115   
RMS(angles)           =   1.59   
MolProbity score      =   1.68   
Resolution            =   1.99   
R-work                =   0.1756   
R-free                =   0.2046   

Additional analysis:

Number of waters      =  1099

<B> (all atoms) =   39.75 ( sd =   12.17 ) for      14088 non-hydrogen atoms
<B>   (protein) =   39.02 ( sd =   11.99 ) for      12989 non-hydrogen atoms
<B>     (water) =   48.32 ( sd =   11.03 ) for       1099 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   17.84 /   96.20
B min/max   (protein non-hydrogen atoms) =   17.84 /   95.18
B min/max     (water non-hydrogen atoms) =   19.16 /   96.20
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: