Covid19Pdb3SCL

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:
    4.195         0.7169   0.0000   0.6972       0.613 a* + 0.790 c*
    3.481         0.0000   1.0000   0.0000       b*
    3.024        -0.6972   0.0000   0.7169      -0.558 a* + 0.830 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   3.99 %   
              favored =  83.31 %   
Rotamer outliers      =  10.77 %   
C-beta deviations     =     3   
Clashscore            =  15.30   
RMS(bonds)            =   0.0116   
RMS(angles)           =   1.37   
MolProbity score      =   3.16   
Resolution            =   3.00   
R-work                =   0.2390   
R-free                =   0.2920   

Additional analysis:

Number of waters      =     0

<B> (all atoms) =   77.40 ( sd =   22.79 ) for      12522 non-hydrogen atoms
<B>   (protein) =   77.39 ( sd =   22.79 ) for      12518 non-hydrogen atoms
<B>     (water) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms
<B>    (others) =  107.31 ( sd =    7.01 ) for          4 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   27.11 /  140.75
B min/max   (protein non-hydrogen atoms) =   27.11 /  140.75
B min/max     (water non-hydrogen atoms) =    0.00 /    0.00
B min/max     (other non-hydrogen atoms) =  102.68 /  119.40

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.18 %   
              favored =  92.28 %   
Rotamer outliers      =  10.77 %   
C-beta deviations     =     2   
Clashscore            =   7.36   
RMS(bonds)            =   0.0122   
RMS(angles)           =   1.58   
MolProbity score      =   2.67   
Resolution            =   3.00   
R-work                =   0.2285   
R-free                =   0.2634   

Additional analysis:

Number of waters      =   125

<B> (all atoms) =  122.39 ( sd =   31.03 ) for      12647 non-hydrogen atoms
<B>   (protein) =  122.77 ( sd =   30.86 ) for      12518 non-hydrogen atoms
<B>     (water) =   84.03 ( sd =   24.44 ) for        125 non-hydrogen atoms
<B>    (others) =  115.11 ( sd =    6.95 ) for          4 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   48.90 /  300.00
B min/max   (protein non-hydrogen atoms) =   70.17 /  244.38
B min/max     (water non-hydrogen atoms) =   48.90 /  300.00
B min/max     (other non-hydrogen atoms) =  105.87 /  124.86

Refinement progression:

Results: