Covid19Pdb4KR0

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:
    2.665         1.0000   0.0000   0.0000       0.894 a* - 0.447 b*
    2.665         0.0000   1.0000   0.0000       b*
    2.683         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.54 %   
              favored =  94.21 %   
Rotamer outliers      =   7.12 %   
C-beta deviations     =     1   
Clashscore            =   5.61   
RMS(bonds)            =   0.0062   
RMS(angles)           =   1.03   
MolProbity score      =   2.34   
Resolution            =   2.70   
R-work                =   0.1980   
R-free                =   0.2320   

Additional analysis:

Number of waters      =   194

<B> (all atoms) =   53.78 ( sd =   19.35 ) for       7944 non-hydrogen atoms
<B>   (protein) =   53.32 ( sd =   18.94 ) for       7571 non-hydrogen atoms
<B>     (water) =   46.32 ( sd =    8.08 ) for        194 non-hydrogen atoms
<B>    (others) =   81.18 ( sd =   23.48 ) for        179 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   17.53 /  135.11
B min/max   (protein non-hydrogen atoms) =   17.53 /  135.11
B min/max     (water non-hydrogen atoms) =   28.54 /   72.03
B min/max     (other non-hydrogen atoms) =   30.69 /  122.10

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.32 %   
              favored =  95.82 %   
Rotamer outliers      =   5.69 %   
C-beta deviations     =     5   
Clashscore            =   2.44   
RMS(bonds)            =   0.0120   
RMS(angles)           =   1.63   
MolProbity score      =   1.89   
Resolution            =   2.70   
R-work                =   0.1855   
R-free                =   0.2236   

Additional analysis:

Number of waters      =   545

<B> (all atoms) =   55.63 ( sd =   18.50 ) for       8295 non-hydrogen atoms
<B>   (protein) =   55.09 ( sd =   18.57 ) for       7571 non-hydrogen atoms
<B>     (water) =   56.03 ( sd =   12.97 ) for        545 non-hydrogen atoms
<B>    (others) =   77.60 ( sd =   16.36 ) for        179 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   25.63 /  135.14
B min/max   (protein non-hydrogen atoms) =   27.64 /  135.14
B min/max     (water non-hydrogen atoms) =   25.63 /  106.64
B min/max     (other non-hydrogen atoms) =   47.17 /  107.05

Refinement progression:

Results: