Content:

• See also
• Deposited
• (Re-)refinement

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See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

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Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20200315	20200227	1.68	0.1760 0.2240

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.68 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     1   
Clashscore            =   4.86   
RMS(bonds)            =   0.0134   
RMS(angles)           =   1.85   
MolProbity score      =   1.25   
Resolution            =   1.68   
R-work                =   0.1760   
R-free                =   0.2240   

Additional analysis:

Number of waters      =   341

<B> (all atoms) =   28.28 ( sd =   10.04 ) for       2736 non-hydrogen atoms
<B>   (protein) =   26.54 ( sd =    8.74 ) for       2370 non-hydrogen atoms
<B>     (water) =   39.35 ( sd =   10.78 ) for        341 non-hydrogen atoms
<B>    (others) =   41.94 ( sd =   10.72 ) for         25 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   14.41 /   78.79
B min/max   (protein non-hydrogen atoms) =   14.41 /   74.98
B min/max     (water non-hydrogen atoms) =   15.51 /   78.79
B min/max     (other non-hydrogen atoms) =   26.38 /   51.64

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BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.68 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     0   
Clashscore            =   2.54   
RMS(bonds)            =   0.0118   
RMS(angles)           =   1.58   
MolProbity score      =   1.04   
Resolution            =   1.68   
R-work                =   0.1816   
R-free                =   0.2183   

Additional analysis:

Number of waters      =   317

<B> (all atoms) =   28.12 ( sd =    9.18 ) for       2712 non-hydrogen atoms
<B>   (protein) =   26.27 ( sd =    7.19 ) for       2370 non-hydrogen atoms
<B>     (water) =   40.51 ( sd =   11.48 ) for        317 non-hydrogen atoms
<B>    (others) =   45.61 ( sd =   12.21 ) for         25 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   12.96 /   94.27
B min/max   (protein non-hydrogen atoms) =   12.96 /   56.44
B min/max     (water non-hydrogen atoms) =   14.36 /   94.27
B min/max     (other non-hydrogen atoms) =   28.50 /   54.67

Refinement progression:

Results:

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