Covid19Pdb2WIN

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:
    4.067         0.9991   0.0000   0.0415       a* + 0.016 c*
    3.759         0.0000   1.0000   0.0000       b*
    4.400        -0.0415   0.0000   0.9991      -0.034 a* + 0.999 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   2.02 %   
              favored =  89.15 %   
Rotamer outliers      =   2.50 %   
C-beta deviations     =     0   
Clashscore            =  14.54   
RMS(bonds)            =   0.0067   
RMS(angles)           =   0.59   
MolProbity score      =   2.54   
Resolution            =   3.90   
R-work                =   0.2530   
R-free                =   0.2680   

Additional analysis:

Number of waters      =     8

<B> (all atoms) =  159.59 ( sd =   39.61 ) for      67989 non-hydrogen atoms
<B>   (protein) =  159.05 ( sd =   39.41 ) for      67266 non-hydrogen atoms
<B>     (water) =  139.31 ( sd =   23.65 ) for          8 non-hydrogen atoms
<B>    (others) =  209.07 ( sd =   23.79 ) for        715 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   64.49 /  337.60
B min/max   (protein non-hydrogen atoms) =   64.49 /  337.60
B min/max     (water non-hydrogen atoms) =  111.13 /  177.10
B min/max     (other non-hydrogen atoms) =  120.83 /  254.56

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.60 %   
              favored =  89.68 %   
Rotamer outliers      =  11.62 %   
C-beta deviations     =    19   
Clashscore            =   9.95   
RMS(bonds)            =   0.0120   
RMS(angles)           =   1.56   
MolProbity score      =   2.89   
Resolution            =   3.90   
R-work                =   0.2170   
R-free                =   0.2456   

Additional analysis:

Number of waters      =    84

<B> (all atoms) =  251.50 ( sd =   55.07 ) for      68065 non-hydrogen atoms
<B>   (protein) =  251.01 ( sd =   55.17 ) for      67266 non-hydrogen atoms
<B>     (water) =  252.20 ( sd =   16.90 ) for         84 non-hydrogen atoms
<B>    (others) =  296.10 ( sd =   18.12 ) for        715 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =  125.48 /  300.00
B min/max   (protein non-hydrogen atoms) =  125.48 /  300.00
B min/max     (water non-hydrogen atoms) =  165.73 /  300.00
B min/max     (other non-hydrogen atoms) =  175.02 /  300.00

Refinement progression:

Results: