Covid19Pdb5REI

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:
    1.800         0.9235   0.0000   0.3835       0.998 a* + 0.070 c*
    1.765         0.0000   1.0000   0.0000       b*
    1.747        -0.3835   0.0000   0.9235      -0.705 a* + 0.709 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.66 %   
              favored =  97.35 %   
Rotamer outliers      =   0.38 %   
C-beta deviations     =     0   
Clashscore            =   4.44   
RMS(bonds)            =   0.0131   
RMS(angles)           =   1.81   
MolProbity score      =   1.35   
Resolution            =   1.82   
R-work                =   0.1830   
R-free                =   0.2400   

Additional analysis:

Number of waters      =   340

<B> (all atoms) =   30.82 ( sd =   10.96 ) for       2736 non-hydrogen atoms
<B>   (protein) =   29.28 ( sd =   10.16 ) for       2370 non-hydrogen atoms
<B>     (water) =   40.17 ( sd =   11.22 ) for        340 non-hydrogen atoms
<B>    (others) =   48.92 ( sd =    9.02 ) for         26 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   16.68 /   99.04
B min/max   (protein non-hydrogen atoms) =   16.68 /   82.76
B min/max     (water non-hydrogen atoms) =   18.70 /   99.04
B min/max     (other non-hydrogen atoms) =   28.88 /   58.40

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.35 %   
Rotamer outliers      =   1.89 %   
C-beta deviations     =     0   
Clashscore            =   1.90   
RMS(bonds)            =   0.0114   
RMS(angles)           =   1.59   
MolProbity score      =   1.29   
Resolution            =   1.82   
R-work                =   0.1818   
R-free                =   0.2304   

Additional analysis:

Number of waters      =   299

<B> (all atoms) =   29.81 ( sd =    9.41 ) for       2695 non-hydrogen atoms
<B>   (protein) =   28.40 ( sd =    8.34 ) for       2370 non-hydrogen atoms
<B>     (water) =   39.85 ( sd =   10.63 ) for        299 non-hydrogen atoms
<B>    (others) =   42.93 ( sd =   10.43 ) for         26 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.63 /   82.36
B min/max   (protein non-hydrogen atoms) =   16.68 /   71.39
B min/max     (water non-hydrogen atoms) =   15.63 /   82.36
B min/max     (other non-hydrogen atoms) =   27.97 /   56.59

Refinement progression:

Results: