Covid19Pdb3OXU

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:
    2.072         0.7183  -0.3397   0.6071       0.721 a* - 0.512 b* + 0.467 c*
    2.060         0.3318   0.9343   0.1303       0.294 a* + 0.850 b* - 0.437 c*
    2.081        -0.6115   0.1078   0.7838      -0.540 a* + 0.208 b* + 0.816 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.08 %   
              favored =  97.16 %   
Rotamer outliers      =   4.00 %   
C-beta deviations     =     0   
Clashscore            =   8.28   
RMS(bonds)            =   0.0075   
RMS(angles)           =   1.05   
MolProbity score      =   2.06   
Resolution            =   2.10   
R-work                =   0.1710   
R-free                =   0.2060   

Additional analysis:

Number of waters      =   948

<B> (all atoms) =   35.96 ( sd =   16.26 ) for      10982 non-hydrogen atoms
<B>   (protein) =   35.61 ( sd =   16.71 ) for       9986 non-hydrogen atoms
<B>     (water) =   39.13 ( sd =   10.02 ) for        948 non-hydrogen atoms
<B>    (others) =   44.23 ( sd =   12.44 ) for         48 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    9.49 /  130.82
B min/max   (protein non-hydrogen atoms) =    9.57 /  130.82
B min/max     (water non-hydrogen atoms) =    9.49 /   67.77
B min/max     (other non-hydrogen atoms) =   17.95 /   66.21

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.38 %   
Rotamer outliers      =   4.47 %   
C-beta deviations     =     0   
Clashscore            =   3.64   
RMS(bonds)            =   0.0120   
RMS(angles)           =   1.52   
MolProbity score      =   1.65   
Resolution            =   2.10   
R-work                =   0.1707   
R-free                =   0.1888   

Additional analysis:

Number of waters      =   983

<B> (all atoms) =   38.94 ( sd =   17.05 ) for      11017 non-hydrogen atoms
<B>   (protein) =   38.15 ( sd =   17.07 ) for       9986 non-hydrogen atoms
<B>     (water) =   45.95 ( sd =   14.28 ) for        983 non-hydrogen atoms
<B>    (others) =   58.39 ( sd =   17.38 ) for         48 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   10.70 /  118.36
B min/max   (protein non-hydrogen atoms) =   10.70 /  113.58
B min/max     (water non-hydrogen atoms) =   11.11 /  118.36
B min/max     (other non-hydrogen atoms) =   23.39 /   75.10

Refinement progression:

Results: