Covid19Pdb5REU

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:
    1.712         0.9950   0.0000   0.0999       0.999 a* - 0.050 c*
    1.651         0.0000   1.0000   0.0000       b*
    1.628        -0.0999   0.0000   0.9950      -0.246 a* + 0.969 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.68 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     0   
Clashscore            =   5.05   
RMS(bonds)            =   0.0131   
RMS(angles)           =   1.84   
MolProbity score      =   1.34   
Resolution            =   1.69   
R-work                =   0.1830   
R-free                =   0.2320   

Additional analysis:

Number of waters      =   332

<B> (all atoms) =   23.54 ( sd =    9.35 ) for       2738 non-hydrogen atoms
<B>   (protein) =   22.13 ( sd =    8.58 ) for       2370 non-hydrogen atoms
<B>     (water) =   32.97 ( sd =    9.17 ) for        332 non-hydrogen atoms
<B>    (others) =   29.61 ( sd =   10.24 ) for         36 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   12.24 /   74.87
B min/max   (protein non-hydrogen atoms) =   12.24 /   74.87
B min/max     (water non-hydrogen atoms) =   12.91 /   64.74
B min/max     (other non-hydrogen atoms) =   20.65 /   41.64

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.34 %   
Rotamer outliers      =   1.89 %   
C-beta deviations     =     0   
Clashscore            =   1.90   
RMS(bonds)            =   0.0116   
RMS(angles)           =   1.59   
MolProbity score      =   1.16   
Resolution            =   1.69   
R-work                =   0.1860   
R-free                =   0.2244   

Additional analysis:

Number of waters      =   333

<B> (all atoms) =   24.18 ( sd =    8.96 ) for       2739 non-hydrogen atoms
<B>   (protein) =   22.44 ( sd =    7.24 ) for       2370 non-hydrogen atoms
<B>     (water) =   35.95 ( sd =   10.77 ) for        333 non-hydrogen atoms
<B>    (others) =   30.04 ( sd =   10.69 ) for         36 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   11.08 /   75.28
B min/max   (protein non-hydrogen atoms) =   11.08 /   60.59
B min/max     (water non-hydrogen atoms) =   13.25 /   75.28
B min/max     (other non-hydrogen atoms) =   23.19 /   41.30

Refinement progression:

Results: