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:
    2.092         0.7547   0.0000   0.6561       0.972 a* + 0.236 c*
    1.988         0.0000   1.0000   0.0000       b*
    1.865        -0.6561   0.0000   0.7547      -0.884 a* + 0.468 c*

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20200315	20200304	1.96	0.1960 0.2740

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  96.03 %   
Rotamer outliers      =   1.14 %   
C-beta deviations     =     0   
Clashscore            =   4.43   
RMS(bonds)            =   0.0129   
RMS(angles)           =   1.74   
MolProbity score      =   1.54   
Resolution            =   1.96   
R-work                =   0.1960   
R-free                =   0.2740   

Additional analysis:

Number of waters      =   335

<B> (all atoms) =   34.04 ( sd =   10.48 ) for       2735 non-hydrogen atoms
<B>   (protein) =   33.39 ( sd =   10.22 ) for       2370 non-hydrogen atoms
<B>     (water) =   38.81 ( sd =   11.86 ) for        335 non-hydrogen atoms
<B>    (others) =   39.53 ( sd =   12.92 ) for         30 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.83 /  115.33
B min/max   (protein non-hydrogen atoms) =   18.79 /  113.37
B min/max     (water non-hydrogen atoms) =   15.83 /  115.33
B min/max     (other non-hydrogen atoms) =   31.88 /   59.48

---

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.35 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     0   
Clashscore            =   2.11   
RMS(bonds)            =   0.0117   
RMS(angles)           =   1.56   
MolProbity score      =   1.11   
Resolution            =   1.96   
R-work                =   0.1900   
R-free                =   0.2482   

Additional analysis:

Number of waters      =   276

<B> (all atoms) =   32.94 ( sd =    8.30 ) for       2676 non-hydrogen atoms
<B>   (protein) =   32.26 ( sd =    7.56 ) for       2370 non-hydrogen atoms
<B>     (water) =   38.89 ( sd =   11.50 ) for        276 non-hydrogen atoms
<B>    (others) =   37.60 ( sd =   14.32 ) for         30 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   10.54 /   70.77
B min/max   (protein non-hydrogen atoms) =   21.01 /   70.77
B min/max     (water non-hydrogen atoms) =   10.54 /   64.15
B min/max     (other non-hydrogen atoms) =   29.53 /   57.77

Refinement progression:

Results:

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