Covid19Pdb1UK4

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:
    2.238         0.9092   0.0000   0.4164       0.960 a* + 0.279 c*
    2.363         0.0000   1.0000   0.0000       b*
    2.095        -0.4164   0.0000   0.9092      -0.313 a* + 0.950 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   2.47 %   
              favored =  89.80 %   
Rotamer outliers      =   4.69 %   
C-beta deviations     =     0   
Clashscore            =  24.48   
RMS(bonds)            =   0.0072   
RMS(angles)           =   1.98   
MolProbity score      =   2.94   
Resolution            =   2.50   
R-work                =   0.2130   
R-free                =   0.2310   

Additional analysis:

Number of waters      =    87

<B> (all atoms) =   39.24 ( sd =   18.63 ) for       4875 non-hydrogen atoms
<B>   (protein) =   39.18 ( sd =   18.75 ) for       4786 non-hydrogen atoms
<B>     (water) =   41.32 ( sd =    6.83 ) for         87 non-hydrogen atoms
<B>    (others) =   88.20 ( sd =   11.84 ) for          2 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    4.19 /  125.10
B min/max   (protein non-hydrogen atoms) =    4.19 /  125.10
B min/max     (water non-hydrogen atoms) =   25.11 /   52.44
B min/max     (other non-hydrogen atoms) =   76.36 /  100.04

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  96.05 %   
Rotamer outliers      =   5.25 %   
C-beta deviations     =     2   
Clashscore            =   4.96   
RMS(bonds)            =   0.0116   
RMS(angles)           =   1.60   
MolProbity score      =   2.08   
Resolution            =   2.21   
R-work                =   0.1964   
R-free                =   0.2296   

Additional analysis:

Number of waters      =   270

<B> (all atoms) =   43.76 ( sd =   14.72 ) for       5058 non-hydrogen atoms
<B>   (protein) =   43.74 ( sd =   14.95 ) for       4786 non-hydrogen atoms
<B>     (water) =   43.99 ( sd =    9.61 ) for        270 non-hydrogen atoms
<B>    (others) =   56.22 ( sd =   12.27 ) for          2 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   21.85 /  112.37
B min/max   (protein non-hydrogen atoms) =   21.85 /  112.37
B min/max     (water non-hydrogen atoms) =   22.05 /   81.61
B min/max     (other non-hydrogen atoms) =   43.95 /   68.49

Refinement progression:

Results: