Covid19Pdb5REL

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:
    1.669         1.0000   0.0000   0.0000       0.996 a* - 0.088 c*
    1.735         0.0000   1.0000   0.0000       b*
    1.543         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.68 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     0   
Clashscore            =   5.70   
RMS(bonds)            =   0.0134   
RMS(angles)           =   1.86   
MolProbity score      =   1.38   
Resolution            =   1.62   
R-work                =   0.1820   
R-free                =   0.2200   

Additional analysis:

Number of waters      =   328

<B> (all atoms) =   25.44 ( sd =   10.01 ) for       2727 non-hydrogen atoms
<B>   (protein) =   24.05 ( sd =    9.27 ) for       2370 non-hydrogen atoms
<B>     (water) =   35.08 ( sd =    9.48 ) for        328 non-hydrogen atoms
<B>    (others) =   30.60 ( sd =   15.42 ) for         29 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   12.43 /   76.19
B min/max   (protein non-hydrogen atoms) =   13.38 /   76.19
B min/max     (water non-hydrogen atoms) =   12.43 /   67.25
B min/max     (other non-hydrogen atoms) =   18.49 /   48.13

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  99.01 %   
Rotamer outliers      =   1.52 %   
C-beta deviations     =     0   
Clashscore            =   1.90   
RMS(bonds)            =   0.0113   
RMS(angles)           =   1.57   
MolProbity score      =   1.09   
Resolution            =   1.62   
R-work                =   0.1850   
R-free                =   0.2207   

Additional analysis:

Number of waters      =   324

<B> (all atoms) =   26.91 ( sd =    8.89 ) for       2723 non-hydrogen atoms
<B>   (protein) =   25.36 ( sd =    7.51 ) for       2370 non-hydrogen atoms
<B>     (water) =   37.76 ( sd =    9.71 ) for        324 non-hydrogen atoms
<B>    (others) =   33.98 ( sd =   18.03 ) for         29 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.85 /   68.90
B min/max   (protein non-hydrogen atoms) =   15.35 /   65.50
B min/max     (water non-hydrogen atoms) =   14.85 /   68.90
B min/max     (other non-hydrogen atoms) =   21.30 /   53.39

Refinement progression:

Results: