Covid19Pdb2Z9G

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:
    1.840         0.8387   0.0000   0.5446       0.984 a* + 0.179 c*
    1.836         0.0000   1.0000   0.0000       b*
    1.807        -0.5446   0.0000   0.8387      -0.757 a* + 0.653 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  96.71 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     0   
Clashscore            =   9.14   
RMS(bonds)            =   0.0066   
RMS(angles)           =   1.32   
MolProbity score      =   1.69   
Resolution            =   1.86   
R-work                =   0.1930   
R-free                =   0.2320   

Additional analysis:

Number of waters      =   559

<B> (all atoms) =   33.76 ( sd =    8.54 ) for       2937 non-hydrogen atoms
<B>   (protein) =   31.33 ( sd =    6.78 ) for       2371 non-hydrogen atoms
<B>     (water) =   44.17 ( sd =    7.52 ) for        559 non-hydrogen atoms
<B>    (others) =   31.73 ( sd =    1.52 ) for          7 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   16.50 /   59.31
B min/max   (protein non-hydrogen atoms) =   16.50 /   56.12
B min/max     (water non-hydrogen atoms) =   19.60 /   59.31
B min/max     (other non-hydrogen atoms) =   30.43 /   35.23

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.36 %   
Rotamer outliers      =   1.14 %   
C-beta deviations     =     0   
Clashscore            =   1.70   
RMS(bonds)            =   0.0114   
RMS(angles)           =   1.52   
MolProbity score      =   0.97   
Resolution            =   1.86   
R-work                =   0.1669   
R-free                =   0.2010   

Additional analysis:

Number of waters      =   514

<B> (all atoms) =   34.64 ( sd =   12.04 ) for       2892 non-hydrogen atoms
<B>   (protein) =   31.24 ( sd =    8.31 ) for       2371 non-hydrogen atoms
<B>     (water) =   50.38 ( sd =   14.13 ) for        514 non-hydrogen atoms
<B>    (others) =   32.37 ( sd =    1.00 ) for          7 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   18.14 /  111.27
B min/max   (protein non-hydrogen atoms) =   18.14 /   70.10
B min/max     (water non-hydrogen atoms) =   21.58 /  111.27
B min/max     (other non-hydrogen atoms) =   31.44 /   34.60

Refinement progression:

Results: