Covid19Pdb2BEQ

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:
    1.579         0.8054   0.0000   0.5927       0.992 a* + 0.124 c*
    1.543         0.0000   1.0000   0.0000       b*
    1.565        -0.5927   0.0000   0.8054      -0.709 a* + 0.706 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.29 %   
Rotamer outliers      =   7.73 %   
C-beta deviations     =     0   
Clashscore            =   2.59   
RMS(bonds)            =   0.0168   
RMS(angles)           =   1.82   
MolProbity score      =   1.72   
Resolution            =   1.60   
R-work                =   0.1990   
R-free                =   0.2410   

Additional analysis:

Number of waters      =   202

<B> (all atoms) =   34.66 ( sd =    9.07 ) for       2110 non-hydrogen atoms
<B>   (protein) =   33.51 ( sd =    8.28 ) for       1890 non-hydrogen atoms
<B>     (water) =   45.36 ( sd =    9.90 ) for        202 non-hydrogen atoms
<B>    (others) =   38.16 ( sd =    5.39 ) for         18 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   19.15 /   68.21
B min/max   (protein non-hydrogen atoms) =   19.15 /   61.39
B min/max     (water non-hydrogen atoms) =   22.22 /   68.21
B min/max     (other non-hydrogen atoms) =   27.43 /   50.88

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.43 %   
              favored =  99.15 %   
Rotamer outliers      =   3.64 %   
C-beta deviations     =     0   
Clashscore            =   3.11   
RMS(bonds)            =   0.0110   
RMS(angles)           =   1.32   
MolProbity score      =   1.53   
Resolution            =   1.60   
R-work                =   0.2033   
R-free                =   0.2265   

Additional analysis:

Number of waters      =   198

<B> (all atoms) =   37.55 ( sd =   10.99 ) for       2106 non-hydrogen atoms
<B>   (protein) =   36.21 ( sd =   10.17 ) for       1890 non-hydrogen atoms
<B>     (water) =   50.11 ( sd =   11.35 ) for        198 non-hydrogen atoms
<B>    (others) =   42.97 ( sd =    6.04 ) for         18 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   20.81 /   75.95
B min/max   (protein non-hydrogen atoms) =   20.81 /   71.40
B min/max     (water non-hydrogen atoms) =   23.65 /   75.95
B min/max     (other non-hydrogen atoms) =   32.86 /   53.17

Refinement progression:

Results: