Covid19Pdb1UJ1

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:
    1.867         0.9865   0.0000   0.1636       0.997 a* - 0.083 c*
    1.878         0.0000   1.0000   0.0000       b*
    1.875        -0.1636   0.0000   0.9865      -0.127 a* + 0.992 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.50 %   
              favored =  94.49 %   
Rotamer outliers      =   6.36 %   
C-beta deviations     =     0   
Clashscore            =  19.66   
RMS(bonds)            =   0.0133   
RMS(angles)           =   1.77   
MolProbity score      =   2.78   
Resolution            =   1.90   
R-work                =   0.2110   
R-free                =   0.2590   

Additional analysis:

Number of waters      =   300

<B> (all atoms) =   28.66 ( sd =   15.23 ) for       4975 non-hydrogen atoms
<B>   (protein) =   28.33 ( sd =   15.49 ) for       4675 non-hydrogen atoms
<B>     (water) =   33.79 ( sd =    8.98 ) for        300 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    7.54 /  113.80
B min/max   (protein non-hydrogen atoms) =    7.54 /  113.80
B min/max     (water non-hydrogen atoms) =   12.38 /   51.05
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.33 %   
Rotamer outliers      =   4.62 %   
C-beta deviations     =     8   
Clashscore            =   5.40   
RMS(bonds)            =   0.0114   
RMS(angles)           =   1.60   
MolProbity score      =   1.92   
Resolution            =   1.91   
R-work                =   0.2052   
R-free                =   0.2394   

Additional analysis:

Number of waters      =   415

<B> (all atoms) =   27.40 ( sd =   11.59 ) for       5090 non-hydrogen atoms
<B>   (protein) =   26.54 ( sd =   11.13 ) for       4675 non-hydrogen atoms
<B>     (water) =   37.07 ( sd =   12.16 ) for        415 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    9.08 /   79.37
B min/max   (protein non-hydrogen atoms) =    9.08 /   76.43
B min/max     (water non-hydrogen atoms) =   13.67 /   79.37
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: