Covid19Pdb6PXH

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:
    2.325         0.9893   0.0000  -0.1460       0.944 a* - 0.330 c*
    2.418         0.0000   1.0000   0.0000       b*
    2.233         0.1460   0.0000   0.9893       0.068 a* + 0.998 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.50 %   
Rotamer outliers      =   0.30 %   
C-beta deviations     =     2   
Clashscore            =   4.73   
RMS(bonds)            =   0.0087   
RMS(angles)           =   1.15   
MolProbity score      =   1.34   
Resolution            =   2.30   
R-work                =   0.1800   
R-free                =   0.2130   

Additional analysis:

Number of waters      =   685

<B> (all atoms) =   44.06 ( sd =   16.01 ) for      13170 non-hydrogen atoms
<B>   (protein) =   42.77 ( sd =   15.09 ) for      11878 non-hydrogen atoms
<B>     (water) =   44.79 ( sd =   10.45 ) for        685 non-hydrogen atoms
<B>    (others) =   68.52 ( sd =   18.59 ) for        607 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.43 /  129.69
B min/max   (protein non-hydrogen atoms) =   16.83 /  129.69
B min/max     (water non-hydrogen atoms) =   15.43 /   74.14
B min/max     (other non-hydrogen atoms) =   26.87 /  116.40

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.13 %   
              favored =  97.77 %   
Rotamer outliers      =   3.62 %   
C-beta deviations     =     4   
Clashscore            =   2.72   
RMS(bonds)            =   0.0113   
RMS(angles)           =   1.59   
MolProbity score      =   1.54   
Resolution            =   2.30   
R-work                =   0.1798   
R-free                =   0.2094   

Additional analysis:

Number of waters      =   956

<B> (all atoms) =   43.72 ( sd =   14.13 ) for      13441 non-hydrogen atoms
<B>   (protein) =   42.05 ( sd =   13.05 ) for      11878 non-hydrogen atoms
<B>     (water) =   49.06 ( sd =   11.73 ) for        956 non-hydrogen atoms
<B>    (others) =   67.90 ( sd =   13.71 ) for        607 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   13.37 /  109.59
B min/max   (protein non-hydrogen atoms) =   19.45 /  109.59
B min/max     (water non-hydrogen atoms) =   13.37 /   99.69
B min/max     (other non-hydrogen atoms) =   32.53 /  101.38

Refinement progression:

Results: