Covid19Pdb3SZN

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:
    1.666         0.9497   0.0000   0.3132       0.999 a* + 0.035 c*
    1.655         0.0000   1.0000   0.0000       b*
    1.628        -0.3132   0.0000   0.9497      -0.537 a* + 0.844 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.36 %   
Rotamer outliers      =   0.00 %   
C-beta deviations     =     1   
Clashscore            =   4.36   
RMS(bonds)            =   0.0099   
RMS(angles)           =   1.23   
MolProbity score      =   1.22   
Resolution            =   1.69   
R-work                =   0.1850   
R-free                =   0.2070   

Additional analysis:

Number of waters      =   423

<B> (all atoms) =   25.60 ( sd =    8.10 ) for       2854 non-hydrogen atoms
<B>   (protein) =   24.56 ( sd =    7.22 ) for       2389 non-hydrogen atoms
<B>     (water) =   31.72 ( sd =    9.70 ) for        423 non-hydrogen atoms
<B>    (others) =   22.40 ( sd =    9.20 ) for         42 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   12.58 /   58.08
B min/max   (protein non-hydrogen atoms) =   13.62 /   56.48
B min/max     (water non-hydrogen atoms) =   13.04 /   58.08
B min/max     (other non-hydrogen atoms) =   12.58 /   34.99

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.37 %   
Rotamer outliers      =   0.37 %   
C-beta deviations     =     0   
Clashscore            =   3.94   
RMS(bonds)            =   0.0126   
RMS(angles)           =   1.55   
MolProbity score      =   1.30   
Resolution            =   1.69   
R-work                =   0.1796   
R-free                =   0.1958   

Additional analysis:

Number of waters      =   408

<B> (all atoms) =   28.13 ( sd =   10.61 ) for       2839 non-hydrogen atoms
<B>   (protein) =   25.95 ( sd =    8.74 ) for       2389 non-hydrogen atoms
<B>     (water) =   40.93 ( sd =   11.49 ) for        408 non-hydrogen atoms
<B>    (others) =   27.34 ( sd =    9.14 ) for         42 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   13.95 /   74.29
B min/max   (protein non-hydrogen atoms) =   13.95 /   74.29
B min/max     (water non-hydrogen atoms) =   16.90 /   73.17
B min/max     (other non-hydrogen atoms) =   18.90 /   37.89

Refinement progression:

Results: