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:
    2.514         0.7149   0.0000  -0.6992       0.571 a* - 0.821 c*
    2.951         0.0000   1.0000   0.0000       b*
    2.935         0.6992   0.0000   0.7149       0.596 a* + 0.803 c*

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20200218	20200211	2.68	0.1970 0.2290

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  95.53 %   
Rotamer outliers      =   3.97 %   
C-beta deviations     =     0   
Clashscore            =   5.54   
RMS(bonds)            =   0.0041   
RMS(angles)           =   0.99   
MolProbity score      =   2.07   
Resolution            =   2.68   
R-work                =   0.1970   
R-free                =   0.2290   

Additional analysis:

Number of waters      =    26

<B> (all atoms) =  108.85 ( sd =   28.04 ) for      13180 non-hydrogen atoms
<B>   (protein) =  108.05 ( sd =   27.77 ) for      12782 non-hydrogen atoms
<B>     (water) =   82.32 ( sd =   14.01 ) for         26 non-hydrogen atoms
<B>    (others) =  138.01 ( sd =   20.66 ) for        372 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   52.15 /  250.89
B min/max   (protein non-hydrogen atoms) =   52.15 /  250.89
B min/max     (water non-hydrogen atoms) =   60.44 /  116.90
B min/max     (other non-hydrogen atoms) =   75.04 /  196.78

---

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.13 %   
              favored =  96.43 %   
Rotamer outliers      =   7.36 %   
C-beta deviations     =     9   
Clashscore            =   3.94   
RMS(bonds)            =   0.0127   
RMS(angles)           =   1.58   
MolProbity score      =   2.08   
Resolution            =   2.68   
R-work                =   0.1927   
R-free                =   0.2184   

Additional analysis:

Number of waters      =   196

<B> (all atoms) =  110.00 ( sd =   25.47 ) for      13350 non-hydrogen atoms
<B>   (protein) =  109.14 ( sd =   24.57 ) for      12782 non-hydrogen atoms
<B>     (water) =   91.83 ( sd =   15.68 ) for        196 non-hydrogen atoms
<B>    (others) =  149.27 ( sd =   25.85 ) for        372 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   63.36 /  215.18
B min/max   (protein non-hydrogen atoms) =   65.99 /  211.66
B min/max     (water non-hydrogen atoms) =   63.36 /  215.18
B min/max     (other non-hydrogen atoms) =   81.10 /  190.98

Refinement progression:

Results:

File	Remark
6VW1_aB_refine.01_04_refine.pdb.gz	exact refinement commands are in header
6VW1_aB_refine.01_04_refine.mtz.gz	including original deposited data and several re-refinement map coefficients
6VW1_aB_refine.01_04_BUSTER_model.cif.gz	including any non-standard compound restraints
6VW1_aB_refine.01_04_BUSTER_refln.cif.gz