Covid19Pdb4XAK

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:
    2.319         1.0000   0.0000   0.0000       a*
    2.657         0.0000   1.0000   0.0000       b*
    2.614         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.16 %   
              favored =  95.20 %   
Rotamer outliers      =   1.61 %   
C-beta deviations     =     0   
Clashscore            =   4.01   
RMS(bonds)            =   0.0026   
RMS(angles)           =   0.66   
MolProbity score      =   1.68   
Resolution            =   2.45   
R-work                =   0.1980   
R-free                =   0.2490   

Additional analysis:

Number of waters      =   236

<B> (all atoms) =   67.07 ( sd =   24.90 ) for      10049 non-hydrogen atoms
<B>   (protein) =   67.36 ( sd =   25.11 ) for       9745 non-hydrogen atoms
<B>     (water) =   53.00 ( sd =   10.10 ) for        236 non-hydrogen atoms
<B>    (others) =   74.74 ( sd =   12.05 ) for         68 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   25.67 /  166.98
B min/max   (protein non-hydrogen atoms) =   25.67 /  166.98
B min/max     (water non-hydrogen atoms) =   29.24 /   80.83
B min/max     (other non-hydrogen atoms) =   49.54 /   97.66

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.16 %   
              favored =  96.93 %   
Rotamer outliers      =   3.94 %   
C-beta deviations     =     5   
Clashscore            =   3.29   
RMS(bonds)            =   0.0121   
RMS(angles)           =   1.61   
MolProbity score      =   1.75   
Resolution            =   2.45   
R-work                =   0.1915   
R-free                =   0.2256   

Additional analysis:

Number of waters      =   459

<B> (all atoms) =   62.49 ( sd =   22.83 ) for      10272 non-hydrogen atoms
<B>   (protein) =   62.62 ( sd =   23.15 ) for       9745 non-hydrogen atoms
<B>     (water) =   56.83 ( sd =   12.37 ) for        459 non-hydrogen atoms
<B>    (others) =   81.72 ( sd =   17.46 ) for         68 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   26.87 /  164.19
B min/max   (protein non-hydrogen atoms) =   28.65 /  164.19
B min/max     (water non-hydrogen atoms) =   26.87 /  105.23
B min/max     (other non-hydrogen atoms) =   49.26 /  105.11

Refinement progression:

Results: