Covid19Pdb2BX4

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:
    2.739         1.0000   0.0000   0.0000       a*
    2.689         0.0000   1.0000   0.0000       b*
    2.706         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.35 %   
              favored =  92.91 %   
Rotamer outliers      =   4.28 %   
C-beta deviations     =     0   
Clashscore            =   2.18   
RMS(bonds)            =   0.0152   
RMS(angles)           =   1.33   
MolProbity score      =   1.92   
Resolution            =   2.79   
R-work                =   0.2080   
R-free                =   0.3020   

Additional analysis:

Number of waters      =    46

<B> (all atoms) =   56.14 ( sd =    6.25 ) for       2362 non-hydrogen atoms
<B>   (protein) =   56.14 ( sd =    6.10 ) for       2316 non-hydrogen atoms
<B>     (water) =   55.77 ( sd =   11.72 ) for         46 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   28.29 /   76.79
B min/max   (protein non-hydrogen atoms) =   46.04 /   74.91
B min/max     (water non-hydrogen atoms) =   28.29 /   76.79
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   2.03 %   
              favored =  90.54 %   
Rotamer outliers      =  10.12 %   
C-beta deviations     =     1   
Clashscore            =   7.85   
RMS(bonds)            =   0.0118   
RMS(angles)           =   1.62   
MolProbity score      =   2.73   
Resolution            =   2.79   
R-work                =   0.1920   
R-free                =   0.2930   

Additional analysis:

Number of waters      =    28

<B> (all atoms) =   71.10 ( sd =   16.10 ) for       2344 non-hydrogen atoms
<B>   (protein) =   71.20 ( sd =   16.08 ) for       2316 non-hydrogen atoms
<B>     (water) =   62.45 ( sd =   14.40 ) for         28 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   38.39 /  120.46
B min/max   (protein non-hydrogen atoms) =   38.39 /  120.46
B min/max     (water non-hydrogen atoms) =   44.57 /  106.43
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: