Covid19Pdb2BX3

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:
    1.735         1.0000   0.0000   0.0000       a*
    1.735         0.0000   1.0000   0.0000       b*
    1.738         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.34 %   
              favored =  95.97 %   
Rotamer outliers      =   3.70 %   
C-beta deviations     =     2   
Clashscore            =  11.90   
RMS(bonds)            =   0.0181   
RMS(angles)           =   1.71   
MolProbity score      =   2.30   
Resolution            =   2.00   
R-work                =   0.1750   
R-free                =   0.2570   

Additional analysis:

Number of waters      =   259

<B> (all atoms) =   23.77 ( sd =    8.18 ) for       2672 non-hydrogen atoms
<B>   (protein) =   22.63 ( sd =    7.08 ) for       2413 non-hydrogen atoms
<B>     (water) =   34.17 ( sd =    9.62 ) for        259 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   10.08 /   59.42
B min/max   (protein non-hydrogen atoms) =   10.08 /   55.97
B min/max     (water non-hydrogen atoms) =   11.91 /   59.42
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.67 %   
              favored =  96.31 %   
Rotamer outliers      =   2.22 %   
C-beta deviations     =     0   
Clashscore            =   2.71   
RMS(bonds)            =   0.0114   
RMS(angles)           =   1.59   
MolProbity score      =   1.57   
Resolution            =   1.74   
R-work                =   0.1961   
R-free                =   0.2398   

Additional analysis:

Number of waters      =   232

<B> (all atoms) =   26.23 ( sd =    9.35 ) for       2645 non-hydrogen atoms
<B>   (protein) =   25.10 ( sd =    8.31 ) for       2413 non-hydrogen atoms
<B>     (water) =   37.68 ( sd =   10.98 ) for        232 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   10.59 /   78.20
B min/max   (protein non-hydrogen atoms) =   10.59 /   54.34
B min/max     (water non-hydrogen atoms) =   14.91 /   78.20
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: