Covid19Pdb3I6G

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:
    2.174         1.0000   0.0000   0.0000       0.957 a* - 0.292 c*
    2.097         0.0000   1.0000   0.0000       b*
    2.169         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.13 %   
              favored =  95.37 %   
Rotamer outliers      =   3.74 %   
C-beta deviations     =     5   
Clashscore            =   7.65   
RMS(bonds)            =   0.0051   
RMS(angles)           =   1.14   
MolProbity score      =   2.18   
Resolution            =   2.20   
R-work                =   0.2050   
R-free                =   0.2460   

Additional analysis:

Number of waters      =   557

<B> (all atoms) =   40.86 ( sd =   14.59 ) for       6883 non-hydrogen atoms
<B>   (protein) =   40.67 ( sd =   14.97 ) for       6326 non-hydrogen atoms
<B>     (water) =   43.11 ( sd =    8.97 ) for        557 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   16.29 /   98.21
B min/max   (protein non-hydrogen atoms) =   16.29 /   98.21
B min/max     (water non-hydrogen atoms) =   20.07 /   74.17
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.26 %   
              favored =  98.15 %   
Rotamer outliers      =   4.04 %   
C-beta deviations     =     0   
Clashscore            =   3.34   
RMS(bonds)            =   0.0113   
RMS(angles)           =   1.56   
MolProbity score      =   1.59   
Resolution            =   2.20   
R-work                =   0.1889   
R-free                =   0.2227   

Additional analysis:

Number of waters      =   623

<B> (all atoms) =   45.91 ( sd =   17.29 ) for       6949 non-hydrogen atoms
<B>   (protein) =   45.43 ( sd =   17.61 ) for       6326 non-hydrogen atoms
<B>     (water) =   50.78 ( sd =   12.58 ) for        623 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   19.59 /  107.11
B min/max   (protein non-hydrogen atoms) =   19.59 /  107.11
B min/max     (water non-hydrogen atoms) =   23.92 /   95.35
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: