Covid19Pdb5REO

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:
    1.856         0.9267   0.0000   0.3757       0.998 a* + 0.067 c*
    1.821         0.0000   1.0000   0.0000       b*
    1.802        -0.3757   0.0000   0.9267      -0.694 a* + 0.720 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.35 %   
Rotamer outliers      =   1.14 %   
C-beta deviations     =     0   
Clashscore            =   6.34   
RMS(bonds)            =   0.0130   
RMS(angles)           =   1.86   
MolProbity score      =   1.52   
Resolution            =   1.88   
R-work                =   0.1680   
R-free                =   0.2270   

Additional analysis:

Number of waters      =   333

<B> (all atoms) =   26.06 ( sd =    9.42 ) for       2729 non-hydrogen atoms
<B>   (protein) =   24.56 ( sd =    8.49 ) for       2370 non-hydrogen atoms
<B>     (water) =   35.97 ( sd =    9.56 ) for        333 non-hydrogen atoms
<B>    (others) =   36.77 ( sd =   10.49 ) for         26 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.01 /   71.98
B min/max   (protein non-hydrogen atoms) =   14.01 /   71.98
B min/max     (water non-hydrogen atoms) =   14.53 /   62.89
B min/max     (other non-hydrogen atoms) =   28.91 /   45.66

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.34 %   
Rotamer outliers      =   1.89 %   
C-beta deviations     =     0   
Clashscore            =   2.96   
RMS(bonds)            =   0.0114   
RMS(angles)           =   1.56   
MolProbity score      =   1.30   
Resolution            =   1.88   
R-work                =   0.1797   
R-free                =   0.2242   

Additional analysis:

Number of waters      =   312

<B> (all atoms) =   26.10 ( sd =    8.91 ) for       2708 non-hydrogen atoms
<B>   (protein) =   24.42 ( sd =    7.25 ) for       2370 non-hydrogen atoms
<B>     (water) =   38.13 ( sd =   10.52 ) for        312 non-hydrogen atoms
<B>    (others) =   35.98 ( sd =   12.18 ) for         26 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   12.87 /   76.60
B min/max   (protein non-hydrogen atoms) =   12.87 /   63.49
B min/max     (water non-hydrogen atoms) =   14.33 /   76.60
B min/max     (other non-hydrogen atoms) =   28.35 /   47.84

Refinement progression:

Results: