Covid19Pdb2GT7

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:
    1.810         0.8802   0.0000   0.4745       0.931 a* + 0.364 c*
    1.782         0.0000   1.0000   0.0000       b*
    1.797        -0.4745   0.0000   0.8802      -0.355 a* + 0.935 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.50 %   
              favored =  97.48 %   
Rotamer outliers      =   4.07 %   
C-beta deviations     =     7   
Clashscore            =   7.69   
RMS(bonds)            =   0.0196   
RMS(angles)           =   1.76   
MolProbity score      =   1.99   
Resolution            =   1.82   
R-work                =   0.1700   
R-free                =   0.2170   

Additional analysis:

Number of waters      =   591

<B> (all atoms) =   30.95 ( sd =    7.08 ) for       5354 non-hydrogen atoms
<B>   (protein) =   30.09 ( sd =    6.17 ) for       4751 non-hydrogen atoms
<B>     (water) =   37.81 ( sd =    9.17 ) for        591 non-hydrogen atoms
<B>    (others) =   24.09 ( sd =   12.90 ) for         12 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   13.82 /   65.53
B min/max   (protein non-hydrogen atoms) =   13.82 /   56.06
B min/max     (water non-hydrogen atoms) =   14.41 /   65.53
B min/max     (other non-hydrogen atoms) =   16.89 /   34.49

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.17 %   
              favored =  97.65 %   
Rotamer outliers      =   3.70 %   
C-beta deviations     =     6   
Clashscore            =   3.37   
RMS(bonds)            =   0.0115   
RMS(angles)           =   1.60   
MolProbity score      =   1.64   
Resolution            =   1.82   
R-work                =   0.1804   
R-free                =   0.2057   

Additional analysis:

Number of waters      =   634

<B> (all atoms) =   28.46 ( sd =   11.10 ) for       5397 non-hydrogen atoms
<B>   (protein) =   26.58 ( sd =    9.44 ) for       4751 non-hydrogen atoms
<B>     (water) =   42.20 ( sd =   12.33 ) for        634 non-hydrogen atoms
<B>    (others) =   35.93 ( sd =   18.78 ) for         12 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   11.77 /  123.96
B min/max   (protein non-hydrogen atoms) =   11.77 /   77.58
B min/max     (water non-hydrogen atoms) =   13.99 /  123.96
B min/max     (other non-hydrogen atoms) =   34.42 /   38.36

Refinement progression:

Results: