Covid19Pdb5R82

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:
    1.431         0.9030   0.0000  -0.4296       0.965 a* - 0.262 c*
    1.460         0.0000   1.0000   0.0000       b*
    1.319         0.4296   0.0000   0.9030       0.812 a* + 0.584 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.68 %   
Rotamer outliers      =   1.13 %   
C-beta deviations     =     1   
Clashscore            =   5.88   
RMS(bonds)            =   0.0133   
RMS(angles)           =   1.84   
MolProbity score      =   1.43   
Resolution            =   1.31   
R-work                =   0.1800   
R-free                =   0.2120   

Additional analysis:

Number of waters      =   332

<B> (all atoms) =   18.35 ( sd =    6.73 ) for       2740 non-hydrogen atoms
<B>   (protein) =   17.36 ( sd =    6.08 ) for       2381 non-hydrogen atoms
<B>     (water) =   27.69 ( sd =   11.78 ) for        332 non-hydrogen atoms
<B>    (others) =   37.80 ( sd =   26.20 ) for         27 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    9.53 /   75.37
B min/max   (protein non-hydrogen atoms) =    9.57 /   56.34
B min/max     (water non-hydrogen atoms) =    9.53 /   75.37
B min/max     (other non-hydrogen atoms) =   15.78 /   69.23

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.68 %   
Rotamer outliers      =   0.38 %   
C-beta deviations     =     0   
Clashscore            =   2.73   
RMS(bonds)            =   0.0117   
RMS(angles)           =   1.56   
MolProbity score      =   1.06   
Resolution            =   1.31   
R-work                =   0.1984   
R-free                =   0.2134   

Additional analysis:

Number of waters      =   350

<B> (all atoms) =   20.40 ( sd =    7.24 ) for       2758 non-hydrogen atoms
<B>   (protein) =   19.77 ( sd =    6.69 ) for       2381 non-hydrogen atoms
<B>     (water) =   26.40 ( sd =   12.65 ) for        350 non-hydrogen atoms
<B>    (others) =   24.93 ( sd =   10.84 ) for         27 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    9.00 /   65.70
B min/max   (protein non-hydrogen atoms) =   11.05 /   57.85
B min/max     (water non-hydrogen atoms) =    9.00 /   65.70
B min/max     (other non-hydrogen atoms) =   14.67 /   30.57

Refinement progression:

Results: