Covid19Pdb6LU7

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:
    2.117         0.8950   0.0000   0.4461       a* + 0.020 c*
    2.112         0.0000   1.0000   0.0000       b*
    2.075        -0.4461   0.0000   0.8950      -0.645 a* + 0.764 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.05 %   
Rotamer outliers      =   0.38 %   
C-beta deviations     =     0   
Clashscore            =   5.03   
RMS(bonds)            =   0.0060   
RMS(angles)           =   0.97   
MolProbity score      =   1.43   
Resolution            =   2.16   
R-work                =   0.2020   
R-free                =   0.2350   

Additional analysis:

Number of waters      =    84

<B> (all atoms) =   42.82 ( sd =   11.47 ) for       2500 non-hydrogen atoms
<B>   (protein) =   42.68 ( sd =   11.53 ) for       2387 non-hydrogen atoms
<B>     (water) =   44.24 ( sd =    7.65 ) for         84 non-hydrogen atoms
<B>    (others) =   50.35 ( sd =   12.20 ) for         29 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   16.91 /   89.99
B min/max   (protein non-hydrogen atoms) =   16.91 /   89.99
B min/max     (water non-hydrogen atoms) =   27.37 /   63.41
B min/max     (other non-hydrogen atoms) =   30.76 /   70.02

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.70 %   
Rotamer outliers      =   3.02 %   
C-beta deviations     =     0   
Clashscore            =   2.93   
RMS(bonds)            =   0.0119   
RMS(angles)           =   1.53   
MolProbity score      =   1.51   
Resolution            =   2.16   
R-work                =   0.1837   
R-free                =   0.2233   

Additional analysis:

Number of waters      =    90

<B> (all atoms) =   44.23 ( sd =   12.60 ) for       2506 non-hydrogen atoms
<B>   (protein) =   43.92 ( sd =   12.56 ) for       2387 non-hydrogen atoms
<B>     (water) =   50.90 ( sd =   12.47 ) for         90 non-hydrogen atoms
<B>    (others) =   49.41 ( sd =    8.37 ) for         29 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   22.23 /  101.07
B min/max   (protein non-hydrogen atoms) =   22.23 /  101.07
B min/max     (water non-hydrogen atoms) =   26.09 /   93.92
B min/max     (other non-hydrogen atoms) =   36.01 /   60.77

Refinement progression:

Results: