Covid19Pdb5R84

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:
    1.816         0.8805   0.0000   0.4741       0.992 a* + 0.126 c*
    1.770         0.0000   1.0000   0.0000       b*
    1.754        -0.4741   0.0000   0.8805      -0.784 a* + 0.620 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.66 %   
              favored =  96.03 %   
Rotamer outliers      =   3.41 %   
C-beta deviations     =     0   
Clashscore            =   5.93   
RMS(bonds)            =   0.0142   
RMS(angles)           =   1.86   
MolProbity score      =   2.00   
Resolution            =   1.83   
R-work                =   0.2170   
R-free                =   0.2930   

Additional analysis:

Number of waters      =   324

<B> (all atoms) =   38.22 ( sd =   11.36 ) for       2725 non-hydrogen atoms
<B>   (protein) =   37.30 ( sd =    9.61 ) for       2373 non-hydrogen atoms
<B>     (water) =   46.17 ( sd =   20.54 ) for        324 non-hydrogen atoms
<B>    (others) =   69.08 ( sd =   53.39 ) for         28 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   19.11 /  196.02
B min/max   (protein non-hydrogen atoms) =   21.24 /   90.45
B min/max     (water non-hydrogen atoms) =   21.85 /  196.02
B min/max     (other non-hydrogen atoms) =   19.11 /  135.23

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.66 %   
              favored =  97.02 %   
Rotamer outliers      =   1.89 %   
C-beta deviations     =     0   
Clashscore            =   2.54   
RMS(bonds)            =   0.0118   
RMS(angles)           =   1.57   
MolProbity score      =   1.42   
Resolution            =   1.83   
R-work                =   0.2214   
R-free                =   0.2664   

Additional analysis:

Number of waters      =   268

<B> (all atoms) =   38.80 ( sd =    8.72 ) for       2669 non-hydrogen atoms
<B>   (protein) =   38.93 ( sd =    7.28 ) for       2373 non-hydrogen atoms
<B>     (water) =   36.27 ( sd =   17.04 ) for        268 non-hydrogen atoms
<B>    (others) =   43.27 ( sd =   22.68 ) for         28 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   21.40 /   77.11
B min/max   (protein non-hydrogen atoms) =   26.02 /   77.11
B min/max     (water non-hydrogen atoms) =   21.40 /   70.09
B min/max     (other non-hydrogen atoms) =   26.35 /   67.45

Refinement progression:

Results: