Covid19Pdb5RFF

Content:

• See also
• Deposited
• (Re-)refinement

See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.66 %   
              favored =  97.35 %   
Rotamer outliers      =   1.14 %   
C-beta deviations     =     0   
Clashscore            =   4.86   
RMS(bonds)            =   0.0130   
RMS(angles)           =   1.80   
MolProbity score      =   1.42   
Resolution            =   1.78   
R-work                =   0.1920   
R-free                =   0.2470   

Additional analysis:

Number of waters      =   318

<B> (all atoms) =   23.32 ( sd =    9.57 ) for       2719 non-hydrogen atoms
<B>   (protein) =   22.25 ( sd =    9.11 ) for       2370 non-hydrogen atoms
<B>     (water) =   31.06 ( sd =    9.42 ) for        318 non-hydrogen atoms
<B>    (others) =   29.38 ( sd =   13.36 ) for         31 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    9.51 /   78.76
B min/max   (protein non-hydrogen atoms) =   11.96 /   78.76
B min/max     (water non-hydrogen atoms) =    9.51 /   57.22
B min/max     (other non-hydrogen atoms) =   19.20 /   40.43

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.34 %   
Rotamer outliers      =   1.14 %   
C-beta deviations     =     0   
Clashscore            =   2.11   
RMS(bonds)            =   0.0119   
RMS(angles)           =   1.58   
MolProbity score      =   1.03   
Resolution            =   1.78   
R-work                =   0.1883   
R-free                =   0.2405   

Additional analysis:

Number of waters      =   325

<B> (all atoms) =   24.39 ( sd =    8.91 ) for       2726 non-hydrogen atoms
<B>   (protein) =   23.08 ( sd =    7.89 ) for       2370 non-hydrogen atoms
<B>     (water) =   33.56 ( sd =    9.98 ) for        325 non-hydrogen atoms
<B>    (others) =   31.38 ( sd =   15.57 ) for         31 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    7.34 /   71.72
B min/max   (protein non-hydrogen atoms) =    8.37 /   71.72
B min/max     (water non-hydrogen atoms) =    7.34 /   61.99
B min/max     (other non-hydrogen atoms) =   19.69 /   48.56

Refinement progression:

Results: