Covid19Pdb1JOU

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:
    2.119         0.9015   0.0000  -0.4327       0.700 a* - 0.714 c*
    1.823         0.0000   1.0000   0.0000       b*
    1.734         0.4327   0.0000   0.9015       0.394 a* + 0.919 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.67 %   
              favored =  93.78 %   
Rotamer outliers      =   2.02 %   
C-beta deviations     =     1   
Clashscore            =   9.95   
RMS(bonds)            =   0.0066   
RMS(angles)           =   1.38   
MolProbity score      =   2.16   
Resolution            =   1.80   
R-work                =   0.2220   
R-free                =   0.2450   

Additional analysis:

Number of waters      =   372

<B> (all atoms) =   38.43 ( sd =   12.57 ) for       7838 non-hydrogen atoms
<B>   (protein) =   38.13 ( sd =   12.46 ) for       7391 non-hydrogen atoms
<B>     (water) =   39.94 ( sd =   10.43 ) for        372 non-hydrogen atoms
<B>    (others) =   60.14 ( sd =   13.11 ) for         75 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.58 /   86.67
B min/max   (protein non-hydrogen atoms) =   15.58 /   86.67
B min/max     (water non-hydrogen atoms) =   19.65 /   68.78
B min/max     (other non-hydrogen atoms) =   27.40 /   73.01

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  96.89 %   
Rotamer outliers      =   2.52 %   
C-beta deviations     =     2   
Clashscore            =   2.79   
RMS(bonds)            =   0.0122   
RMS(angles)           =   1.59   
MolProbity score      =   1.56   
Resolution            =   1.80   
R-work                =   0.1860   
R-free                =   0.1962   

Additional analysis:

Number of waters      =   580

<B> (all atoms) =   43.72 ( sd =   13.88 ) for       8046 non-hydrogen atoms
<B>   (protein) =   43.04 ( sd =   13.73 ) for       7391 non-hydrogen atoms
<B>     (water) =   50.22 ( sd =   13.04 ) for        580 non-hydrogen atoms
<B>    (others) =   60.16 ( sd =   11.45 ) for         75 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   19.56 /  120.80
B min/max   (protein non-hydrogen atoms) =   19.56 /  120.80
B min/max     (water non-hydrogen atoms) =   22.35 /  101.50
B min/max     (other non-hydrogen atoms) =   29.76 /   73.48

Refinement progression:

Results: