Covid19Pdb1WOF

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:
    1.962         1.0000   0.0000   0.0000       0.956 a* - 0.293 c*
    1.979         0.0000   1.0000   0.0000       b*
    1.975         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.54 %   
Rotamer outliers      =   2.47 %   
C-beta deviations     =     0   
Clashscore            =  13.81   
RMS(bonds)            =   0.0060   
RMS(angles)           =   1.41   
MolProbity score      =   2.04   
Resolution            =   2.00   
R-work                =   0.2010   
R-free                =   0.2390   

Additional analysis:

Number of waters      =   231

<B> (all atoms) =   35.28 ( sd =    8.65 ) for       5059 non-hydrogen atoms
<B>   (protein) =   35.06 ( sd =    8.71 ) for       4740 non-hydrogen atoms
<B>     (water) =   38.22 ( sd =    6.83 ) for        231 non-hydrogen atoms
<B>    (others) =   39.44 ( sd =    6.81 ) for         88 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   19.88 /   68.02
B min/max   (protein non-hydrogen atoms) =   19.88 /   68.02
B min/max     (water non-hydrogen atoms) =   22.53 /   60.46
B min/max     (other non-hydrogen atoms) =   31.06 /   56.92

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.54 %   
Rotamer outliers      =   3.42 %   
C-beta deviations     =     1   
Clashscore            =   5.96   
RMS(bonds)            =   0.0118   
RMS(angles)           =   1.59   
MolProbity score      =   1.83   
Resolution            =   2.01   
R-work                =   0.1841   
R-free                =   0.2124   

Additional analysis:

Number of waters      =   397

<B> (all atoms) =   34.47 ( sd =    9.53 ) for       5225 non-hydrogen atoms
<B>   (protein) =   33.76 ( sd =    9.21 ) for       4740 non-hydrogen atoms
<B>     (water) =   42.93 ( sd =    9.97 ) for        397 non-hydrogen atoms
<B>    (others) =   34.73 ( sd =    4.98 ) for         88 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   20.84 /   79.34
B min/max   (protein non-hydrogen atoms) =   20.84 /   75.27
B min/max     (water non-hydrogen atoms) =   21.45 /   79.34
B min/max     (other non-hydrogen atoms) =   29.24 /   46.58

Refinement progression:

Results: