Covid19Pdb3SCI

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:
    3.175         0.7338   0.0000   0.6793       0.641 a* + 0.768 c*
    2.893         0.0000   1.0000   0.0000       b*
    2.824        -0.6793   0.0000   0.7338      -0.540 a* + 0.841 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   3.01 %   
              favored =  84.18 %   
Rotamer outliers      =  12.00 %   
C-beta deviations     =     5   
Clashscore            =  14.78   
RMS(bonds)            =   0.0099   
RMS(angles)           =   1.27   
MolProbity score      =   3.17   
Resolution            =   2.90   
R-work                =   0.2260   
R-free                =   0.2830   

Additional analysis:

Number of waters      =     0

<B> (all atoms) =   79.46 ( sd =   22.93 ) for      12552 non-hydrogen atoms
<B>   (protein) =   79.46 ( sd =   22.93 ) for      12548 non-hydrogen atoms
<B>     (water) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms
<B>    (others) =   94.56 ( sd =    7.65 ) for          4 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   34.51 /  139.16
B min/max   (protein non-hydrogen atoms) =   34.51 /  139.16
B min/max     (water non-hydrogen atoms) =    0.00 /    0.00
B min/max     (other non-hydrogen atoms) =   87.21 /  107.35

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.98 %   
              favored =  93.40 %   
Rotamer outliers      =  14.29 %   
C-beta deviations     =    16   
Clashscore            =   8.41   
RMS(bonds)            =   0.0121   
RMS(angles)           =   1.58   
MolProbity score      =   2.76   
Resolution            =   2.90   
R-work                =   0.2124   
R-free                =   0.2428   

Additional analysis:

Number of waters      =    98

<B> (all atoms) =  115.30 ( sd =   32.33 ) for      12650 non-hydrogen atoms
<B>   (protein) =  115.59 ( sd =   32.27 ) for      12548 non-hydrogen atoms
<B>     (water) =   78.63 ( sd =   14.63 ) for         98 non-hydrogen atoms
<B>    (others) =   99.74 ( sd =    8.17 ) for          4 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   46.83 /  244.24
B min/max   (protein non-hydrogen atoms) =   61.85 /  244.24
B min/max     (water non-hydrogen atoms) =   46.83 /  145.89
B min/max     (other non-hydrogen atoms) =   93.21 /  113.74

Refinement progression:

Results: