Covid19Pdb4L72

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:
    2.959         1.0000   0.0000   0.0000       0.894 a* - 0.447 b*
    2.959         0.0000   1.0000   0.0000       b*
    2.982         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.86 %   
              favored =  92.13 %   
Rotamer outliers      =   8.70 %   
C-beta deviations     =     4   
Clashscore            =   6.64   
RMS(bonds)            =   0.0097   
RMS(angles)           =   1.36   
MolProbity score      =   2.56   
Resolution            =   3.00   
R-work                =   0.2050   
R-free                =   0.2530   

Additional analysis:

Number of waters      =     0

<B> (all atoms) =   24.60 ( sd =   14.60 ) for       7705 non-hydrogen atoms
<B>   (protein) =   24.80 ( sd =   14.70 ) for       7540 non-hydrogen atoms
<B>     (water) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms
<B>    (others) =   15.80 ( sd =    0.00 ) for        165 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    6.76 /   84.47
B min/max   (protein non-hydrogen atoms) =    6.76 /   84.47
B min/max     (water non-hydrogen atoms) =    0.00 /    0.00
B min/max     (other non-hydrogen atoms) =   15.80 /   15.80

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.54 %   
              favored =  94.18 %   
Rotamer outliers      =   7.27 %   
C-beta deviations     =     7   
Clashscore            =   4.91   
RMS(bonds)            =   0.0123   
RMS(angles)           =   1.69   
MolProbity score      =   2.30   
Resolution            =   3.00   
R-work                =   0.1831   
R-free                =   0.2241   

Additional analysis:

Number of waters      =   336

<B> (all atoms) =   47.22 ( sd =   18.16 ) for       8041 non-hydrogen atoms
<B>   (protein) =   47.12 ( sd =   18.25 ) for       7540 non-hydrogen atoms
<B>     (water) =   41.90 ( sd =   13.78 ) for        336 non-hydrogen atoms
<B>    (others) =   62.24 ( sd =   13.07 ) for        165 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    8.34 /  125.37
B min/max   (protein non-hydrogen atoms) =   19.76 /  125.37
B min/max     (water non-hydrogen atoms) =    8.34 /  125.07
B min/max     (other non-hydrogen atoms) =   35.65 /   87.61

Refinement progression:

Results: