Covid19Pdb5REJ

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:
    1.954         0.9119   0.0000  -0.4105       0.967 a* - 0.253 c*
    1.649         0.0000   1.0000   0.0000       b*
    1.710         0.4105   0.0000   0.9119       0.793 a* + 0.609 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.01 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     0   
Clashscore            =   5.27   
RMS(bonds)            =   0.0131   
RMS(angles)           =   1.81   
MolProbity score      =   1.28   
Resolution            =   1.72   
R-work                =   0.1900   
R-free                =   0.2410   

Additional analysis:

Number of waters      =   336

<B> (all atoms) =   24.20 ( sd =    9.23 ) for       2739 non-hydrogen atoms
<B>   (protein) =   22.70 ( sd =    8.32 ) for       2370 non-hydrogen atoms
<B>     (water) =   33.75 ( sd =    9.47 ) for        336 non-hydrogen atoms
<B>    (others) =   36.46 ( sd =    9.98 ) for         33 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   10.29 /   69.98
B min/max   (protein non-hydrogen atoms) =   11.61 /   69.98
B min/max     (water non-hydrogen atoms) =   10.29 /   63.12
B min/max     (other non-hydrogen atoms) =   24.57 /   51.18

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.68 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     0   
Clashscore            =   3.16   
RMS(bonds)            =   0.0117   
RMS(angles)           =   1.56   
MolProbity score      =   1.11   
Resolution            =   1.72   
R-work                =   0.1808   
R-free                =   0.2226   

Additional analysis:

Number of waters      =   321

<B> (all atoms) =   25.66 ( sd =    8.65 ) for       2724 non-hydrogen atoms
<B>   (protein) =   24.04 ( sd =    7.25 ) for       2370 non-hydrogen atoms
<B>     (water) =   36.59 ( sd =    9.82 ) for        321 non-hydrogen atoms
<B>    (others) =   36.19 ( sd =   10.48 ) for         33 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   13.63 /   65.26
B min/max   (protein non-hydrogen atoms) =   13.63 /   65.26
B min/max     (water non-hydrogen atoms) =   14.15 /   61.82
B min/max     (other non-hydrogen atoms) =   28.52 /   43.16

Refinement progression:

Results: