Covid19Pdb2AJF

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:
    2.681         0.7874   0.0000  -0.6165       0.665 a* - 0.747 c*
    2.915         0.0000   1.0000   0.0000       b*
    3.119         0.6165   0.0000   0.7874       0.505 a* + 0.863 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   2.03 %   
              favored =  87.91 %   
Rotamer outliers      =  13.84 %   
C-beta deviations     =     2   
Clashscore            =  12.59   
RMS(bonds)            =   0.0090   
RMS(angles)           =   1.26   
MolProbity score      =   3.08   
Resolution            =   2.90   
R-work                =   0.2180   
R-free                =   0.2750   

Additional analysis:

Number of waters      =    65

<B> (all atoms) =   90.77 ( sd =   20.48 ) for      12777 non-hydrogen atoms
<B>   (protein) =   90.96 ( sd =   20.50 ) for      12546 non-hydrogen atoms
<B>     (water) =   62.07 ( sd =    9.91 ) for         65 non-hydrogen atoms
<B>    (others) =   87.72 ( sd =   12.34 ) for        166 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   39.07 /  153.65
B min/max   (protein non-hydrogen atoms) =   54.75 /  153.65
B min/max     (water non-hydrogen atoms) =   39.07 /   84.39
B min/max     (other non-hydrogen atoms) =   70.58 /  115.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.85 %   
              favored =  93.79 %   
Rotamer outliers      =  12.81 %   
C-beta deviations     =     7   
Clashscore            =   7.30   
RMS(bonds)            =   0.0124   
RMS(angles)           =   1.62   
MolProbity score      =   2.66   
Resolution            =   2.81   
R-work                =   0.2041   
R-free                =   0.2450   

Additional analysis:

Number of waters      =   166

<B> (all atoms) =  110.20 ( sd =   27.35 ) for      12878 non-hydrogen atoms
<B>   (protein) =  110.17 ( sd =   26.92 ) for      12546 non-hydrogen atoms
<B>     (water) =   76.34 ( sd =   15.51 ) for        166 non-hydrogen atoms
<B>    (others) =  146.43 ( sd =   24.23 ) for        166 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   48.89 /  201.67
B min/max   (protein non-hydrogen atoms) =   61.27 /  191.41
B min/max     (water non-hydrogen atoms) =   48.89 /  201.67
B min/max     (other non-hydrogen atoms) =   86.97 /  180.84

Refinement progression:

Results: