Content:

• See also
• Deposited
• (Re-)refinement

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See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

    Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
    1.858         0.9663   0.0000   0.2574       a* + 0.015 c*
    1.687         0.0000   1.0000   0.0000       b*
    1.664        -0.2574   0.0000   0.9663      -0.544 a* + 0.839 c*

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20200315	20200305	1.74	0.1780 0.2310

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.02 %   
Rotamer outliers      =   0.38 %   
C-beta deviations     =     0   
Clashscore            =   5.50   
RMS(bonds)            =   0.0131   
RMS(angles)           =   1.82   
MolProbity score      =   1.47   
Resolution            =   1.74   
R-work                =   0.1780   
R-free                =   0.2310   

Additional analysis:

Number of waters      =   336

<B> (all atoms) =   27.08 ( sd =    9.94 ) for       2725 non-hydrogen atoms
<B>   (protein) =   25.46 ( sd =    8.77 ) for       2370 non-hydrogen atoms
<B>     (water) =   37.89 ( sd =   10.52 ) for        336 non-hydrogen atoms
<B>    (others) =   37.84 ( sd =   13.13 ) for         19 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.46 /   79.64
B min/max   (protein non-hydrogen atoms) =   14.46 /   67.40
B min/max     (water non-hydrogen atoms) =   15.82 /   79.64
B min/max     (other non-hydrogen atoms) =   29.27 /   51.77

---

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.01 %   
Rotamer outliers      =   1.14 %   
C-beta deviations     =     0   
Clashscore            =   2.75   
RMS(bonds)            =   0.0113   
RMS(angles)           =   1.56   
MolProbity score      =   1.11   
Resolution            =   1.74   
R-work                =   0.1808   
R-free                =   0.2248   

Additional analysis:

Number of waters      =   309

<B> (all atoms) =   26.37 ( sd =    9.09 ) for       2698 non-hydrogen atoms
<B>   (protein) =   24.73 ( sd =    7.52 ) for       2370 non-hydrogen atoms
<B>     (water) =   38.27 ( sd =   10.29 ) for        309 non-hydrogen atoms
<B>    (others) =   37.31 ( sd =   15.70 ) for         19 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    6.75 /   67.72
B min/max   (protein non-hydrogen atoms) =    6.75 /   62.19
B min/max     (water non-hydrogen atoms) =   15.44 /   67.72
B min/max     (other non-hydrogen atoms) =   25.94 /   55.82

Refinement progression:

Results:

File	Remark
5RF5_aB_refine.01_03_refine.pdb.gz	exact refinement commands are in header
5RF5_aB_refine.01_03_refine.mtz.gz	including original deposited data and several re-refinement map coefficients
5RF5_aB_refine.01_03_BUSTER_model.cif.gz	including any non-standard compound restraints
5RF5_aB_refine.01_03_BUSTER_refln.cif.gz