Covid19Pdb2H85

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:
    2.574         1.0000   0.0000   0.0000       a*
    2.574         0.0000   1.0000   0.0000       b*
    2.574         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.29 %   
              favored =  98.26 %   
Rotamer outliers      =   9.93 %   
C-beta deviations     =     1   
Clashscore            =   4.98   
RMS(bonds)            =   0.0102   
RMS(angles)           =   1.30   
MolProbity score      =   2.02   
Resolution            =   2.60   
R-work                =   0.2080   
R-free                =   0.2400   

Additional analysis:

Number of waters      =    88

<B> (all atoms) =   30.42 ( sd =    6.71 ) for       2802 non-hydrogen atoms
<B>   (protein) =   30.55 ( sd =    6.66 ) for       2714 non-hydrogen atoms
<B>     (water) =   26.18 ( sd =    6.67 ) for         88 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   11.40 /   51.54
B min/max   (protein non-hydrogen atoms) =   16.95 /   51.54
B min/max     (water non-hydrogen atoms) =   11.40 /   44.95
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.55 %   
Rotamer outliers      =   9.27 %   
C-beta deviations     =     5   
Clashscore            =   5.17   
RMS(bonds)            =   0.0134   
RMS(angles)           =   1.66   
MolProbity score      =   2.01   
Resolution            =   2.60   
R-work                =   0.1882   
R-free                =   0.2166   

Additional analysis:

Number of waters      =   291

<B> (all atoms) =   34.82 ( sd =   11.01 ) for       3005 non-hydrogen atoms
<B>   (protein) =   33.51 ( sd =    9.76 ) for       2714 non-hydrogen atoms
<B>     (water) =   47.03 ( sd =   14.15 ) for        291 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.28 /   94.04
B min/max   (protein non-hydrogen atoms) =   15.51 /   74.08
B min/max     (water non-hydrogen atoms) =   15.28 /   94.04
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results: