Covid19Pdb3VB5

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:
    1.906         1.0000   0.0000   0.0000       0.959 a* - 0.285 c*
    1.920         0.0000   1.0000   0.0000       b*
    1.917         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.66 %   
              favored =  95.70 %   
Rotamer outliers      =   2.27 %   
C-beta deviations     =     1   
Clashscore            =   8.60   
RMS(bonds)            =   0.0073   
RMS(angles)           =   1.22   
MolProbity score      =   2.03   
Resolution            =   1.95   
R-work                =   0.2040   
R-free                =   0.2320   

Additional analysis:

Number of waters      =   312

<B> (all atoms) =   30.86 ( sd =   11.94 ) for       5122 non-hydrogen atoms
<B>   (protein) =   30.40 ( sd =   12.02 ) for       4760 non-hydrogen atoms
<B>     (water) =   36.01 ( sd =    8.34 ) for        312 non-hydrogen atoms
<B>    (others) =   42.66 ( sd =   10.04 ) for         50 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   11.76 /   95.44
B min/max   (protein non-hydrogen atoms) =   11.76 /   95.44
B min/max     (water non-hydrogen atoms) =   16.68 /   57.57
B min/max     (other non-hydrogen atoms) =   23.54 /   63.28

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.18 %   
Rotamer outliers      =   1.89 %   
C-beta deviations     =     0   
Clashscore            =   2.62   
RMS(bonds)            =   0.0113   
RMS(angles)           =   1.54   
MolProbity score      =   1.26   
Resolution            =   1.95   
R-work                =   0.1860   
R-free                =   0.2019   

Additional analysis:

Number of waters      =   392

<B> (all atoms) =   32.42 ( sd =   11.93 ) for       5202 non-hydrogen atoms
<B>   (protein) =   31.49 ( sd =   11.49 ) for       4760 non-hydrogen atoms
<B>     (water) =   41.97 ( sd =   12.28 ) for        392 non-hydrogen atoms
<B>    (others) =   46.06 ( sd =    7.36 ) for         50 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.61 /  145.72
B min/max   (protein non-hydrogen atoms) =   14.61 /   92.77
B min/max     (water non-hydrogen atoms) =   16.30 /  145.72
B min/max     (other non-hydrogen atoms) =   33.26 /   56.63

Refinement progression:

Results: