Covid19Pdb2A5K

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:
    2.268         1.0000   0.0000   0.0000       a*
    2.251         0.0000   1.0000   0.0000       b*
    2.275         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.50 %   
              favored =  94.50 %   
Rotamer outliers      =   9.76 %   
C-beta deviations     =     8   
Clashscore            =  15.29   
RMS(bonds)            =   0.0207   
RMS(angles)           =   1.92   
MolProbity score      =   2.82   
Resolution            =   2.30   
R-work                =   0.1750   
R-free                =   0.2490   

Additional analysis:

Number of waters      =   278

<B> (all atoms) =   47.51 ( sd =    9.45 ) for       5172 non-hydrogen atoms
<B>   (protein) =   46.64 ( sd =    8.75 ) for       4802 non-hydrogen atoms
<B>     (water) =   56.23 ( sd =    9.78 ) for        278 non-hydrogen atoms
<B>    (others) =   65.33 ( sd =    8.10 ) for         92 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   22.03 /   82.04
B min/max   (protein non-hydrogen atoms) =   22.03 /   82.04
B min/max     (water non-hydrogen atoms) =   25.97 /   79.19
B min/max     (other non-hydrogen atoms) =   53.31 /   81.40

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  96.67 %   
Rotamer outliers      =   5.71 %   
C-beta deviations     =     3   
Clashscore            =   5.34   
RMS(bonds)            =   0.0115   
RMS(angles)           =   1.61   
MolProbity score      =   2.07   
Resolution            =   2.30   
R-work                =   0.1966   
R-free                =   0.2381   

Additional analysis:

Number of waters      =   288

<B> (all atoms) =   55.52 ( sd =   17.51 ) for       5182 non-hydrogen atoms
<B>   (protein) =   54.85 ( sd =   17.35 ) for       4802 non-hydrogen atoms
<B>     (water) =   62.81 ( sd =   19.01 ) for        288 non-hydrogen atoms
<B>    (others) =   66.38 ( sd =    6.28 ) for         92 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   24.36 /  300.00
B min/max   (protein non-hydrogen atoms) =   24.36 /  118.25
B min/max     (water non-hydrogen atoms) =   26.70 /  300.00
B min/max     (other non-hydrogen atoms) =   55.62 /   78.59

Refinement progression:

Results: