Covid19Pdb2Z94

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:
    1.858         0.9743   0.0000   0.2251       a* - 0.019 c*
    1.745         0.0000   1.0000   0.0000       b*
    1.710        -0.2251   0.0000   0.9743      -0.417 a* + 0.909 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.36 %   
Rotamer outliers      =   3.04 %   
C-beta deviations     =     0   
Clashscore            =  12.96   
RMS(bonds)            =   0.0139   
RMS(angles)           =   1.70   
MolProbity score      =   1.99   
Resolution            =   1.78   
R-work                =   0.1910   
R-free                =   0.2240   

Additional analysis:

Number of waters      =   453

<B> (all atoms) =   37.98 ( sd =   11.12 ) for       2834 non-hydrogen atoms
<B>   (protein) =   35.43 ( sd =    9.02 ) for       2371 non-hydrogen atoms
<B>     (water) =   51.24 ( sd =   11.79 ) for        453 non-hydrogen atoms
<B>    (others) =   42.47 ( sd =    3.52 ) for         10 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   20.70 /   80.14
B min/max   (protein non-hydrogen atoms) =   20.70 /   68.61
B min/max     (water non-hydrogen atoms) =   24.52 /   80.14
B min/max     (other non-hydrogen atoms) =   34.56 /   47.54

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.03 %   
Rotamer outliers      =   3.04 %   
C-beta deviations     =     1   
Clashscore            =   2.12   
RMS(bonds)            =   0.0111   
RMS(angles)           =   1.55   
MolProbity score      =   1.35   
Resolution            =   1.78   
R-work                =   0.1813   
R-free                =   0.2010   

Additional analysis:

Number of waters      =   450

<B> (all atoms) =   38.78 ( sd =   11.92 ) for       2831 non-hydrogen atoms
<B>   (protein) =   35.99 ( sd =    8.96 ) for       2371 non-hydrogen atoms
<B>     (water) =   53.46 ( sd =   14.69 ) for        450 non-hydrogen atoms
<B>    (others) =   42.44 ( sd =    2.74 ) for         10 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   22.67 /  183.16
B min/max   (protein non-hydrogen atoms) =   22.67 /   76.31
B min/max     (water non-hydrogen atoms) =   24.60 /  183.16
B min/max     (other non-hydrogen atoms) =   34.93 /   44.96

Refinement progression:

Results: