Covid19Pdb2GHW

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:
    2.113         0.9978   0.0000  -0.0664       0.969 a* - 0.248 c*
    2.070         0.0000   1.0000   0.0000       b*
    2.661         0.0664   0.0000   0.9978       0.047 a* + 0.999 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.48 %   
              favored =  93.25 %   
Rotamer outliers      =   3.48 %   
C-beta deviations     =     1   
Clashscore            =   7.79   
RMS(bonds)            =   0.0088   
RMS(angles)           =   1.21   
MolProbity score      =   2.27   
Resolution            =   2.30   
R-work                =   0.2480   
R-free                =   0.2950   

Additional analysis:

Number of waters      =   470

<B> (all atoms) =   20.95 ( sd =    4.80 ) for       7089 non-hydrogen atoms
<B>   (protein) =   21.15 ( sd =    4.30 ) for       6614 non-hydrogen atoms
<B>     (water) =   18.19 ( sd =    8.88 ) for        470 non-hydrogen atoms
<B>    (others) =   11.04 ( sd =    4.71 ) for          5 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    2.00 /   48.47
B min/max   (protein non-hydrogen atoms) =    7.17 /   45.26
B min/max     (water non-hydrogen atoms) =    2.00 /   48.47
B min/max     (other non-hydrogen atoms) =    3.92 /   17.23

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.48 %   
              favored =  94.22 %   
Rotamer outliers      =   5.01 %   
C-beta deviations     =     0   
Clashscore            =   5.17   
RMS(bonds)            =   0.0115   
RMS(angles)           =   1.65   
MolProbity score      =   2.20   
Resolution            =   2.19   
R-work                =   0.2186   
R-free                =   0.2586   

Additional analysis:

Number of waters      =   685

<B> (all atoms) =   31.57 ( sd =   12.28 ) for       7304 non-hydrogen atoms
<B>   (protein) =   30.93 ( sd =   12.00 ) for       6614 non-hydrogen atoms
<B>     (water) =   37.50 ( sd =   13.04 ) for        685 non-hydrogen atoms
<B>    (others) =   61.06 ( sd =   13.77 ) for          5 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    9.21 /   92.99
B min/max   (protein non-hydrogen atoms) =   11.99 /   92.99
B min/max     (water non-hydrogen atoms) =    9.21 /   92.30
B min/max     (other non-hydrogen atoms) =   48.30 /   86.30

Refinement progression:

Results: