Covid19Pdb1Z1I

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:
    2.271         1.0000   0.0000   0.0000       a*
    2.229         0.0000   1.0000   0.0000       b*
    2.238         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   7.36 %   
              favored =  76.25 %   
Rotamer outliers      =   9.65 %   
C-beta deviations     =     2   
Clashscore            =  47.23   
RMS(bonds)            =   0.0212   
RMS(angles)           =   2.21   
MolProbity score      =   3.68   
Resolution            =   2.80   
R-work                =   0.2410   
R-free                =   0.2880   

Additional analysis:

Number of waters      =   140

<B> (all atoms) =   53.91 ( sd =   14.80 ) for       2472 non-hydrogen atoms
<B>   (protein) =   54.71 ( sd =   14.55 ) for       2332 non-hydrogen atoms
<B>     (water) =   40.49 ( sd =   12.12 ) for        140 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   13.19 /   94.51
B min/max   (protein non-hydrogen atoms) =   14.24 /   94.51
B min/max     (water non-hydrogen atoms) =   13.19 /   72.74
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.34 %   
              favored =  91.30 %   
Rotamer outliers      =   7.34 %   
C-beta deviations     =     1   
Clashscore            =   7.58   
RMS(bonds)            =   0.0117   
RMS(angles)           =   1.65   
MolProbity score      =   2.58   
Resolution            =   2.30   
R-work                =   0.2346   
R-free                =   0.2870   

Additional analysis:

Number of waters      =   141

<B> (all atoms) =   59.43 ( sd =   13.39 ) for       2473 non-hydrogen atoms
<B>   (protein) =   59.19 ( sd =   13.40 ) for       2332 non-hydrogen atoms
<B>     (water) =   63.37 ( sd =   12.47 ) for        141 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   27.57 /  102.30
B min/max   (protein non-hydrogen atoms) =   27.57 /  102.30
B min/max     (water non-hydrogen atoms) =   29.67 /   91.63
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: