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:
    1.955         0.9571   0.0000   0.2898       a* + 0.020 c*
    1.940         0.0000   1.0000   0.0000       b*
    1.906        -0.2898   0.0000   0.9571      -0.505 a* + 0.863 c*

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20110821	20100806	1.99	0.1920 0.2350

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.36 %   
Rotamer outliers      =   1.52 %   
C-beta deviations     =     1   
Clashscore            =   4.19   
RMS(bonds)            =   0.0156   
RMS(angles)           =   1.40   
MolProbity score      =   1.34   
Resolution            =   1.99   
R-work                =   0.1920   
R-free                =   0.2350   

Additional analysis:

Number of waters      =   266

<B> (all atoms) =   27.84 ( sd =    9.19 ) for       2677 non-hydrogen atoms
<B>   (protein) =   27.55 ( sd =    9.00 ) for       2377 non-hydrogen atoms
<B>     (water) =   29.32 ( sd =   10.10 ) for        266 non-hydrogen atoms
<B>    (others) =   36.95 ( sd =    8.87 ) for         34 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   10.41 /   69.61
B min/max   (protein non-hydrogen atoms) =   11.90 /   69.61
B min/max     (water non-hydrogen atoms) =   10.41 /   57.93
B min/max     (other non-hydrogen atoms) =   20.48 /   46.19

---

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  97.70 %   
Rotamer outliers      =   1.14 %   
C-beta deviations     =     0   
Clashscore            =   2.09   
RMS(bonds)            =   0.0117   
RMS(angles)           =   1.53   
MolProbity score      =   1.09   
Resolution            =   1.99   
R-work                =   0.1847   
R-free                =   0.2208   

Additional analysis:

Number of waters      =   326

<B> (all atoms) =   30.18 ( sd =   10.73 ) for       2737 non-hydrogen atoms
<B>   (protein) =   28.40 ( sd =    9.32 ) for       2377 non-hydrogen atoms
<B>     (water) =   42.24 ( sd =   12.38 ) for        326 non-hydrogen atoms
<B>    (others) =   39.20 ( sd =    5.74 ) for         34 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   13.19 /   80.90
B min/max   (protein non-hydrogen atoms) =   14.27 /   77.13
B min/max     (water non-hydrogen atoms) =   13.19 /   80.90
B min/max     (other non-hydrogen atoms) =   29.09 /   45.52

Refinement progression:

Results:

File	Remark
3TIT_aB_refine.01_03_refine.pdb.gz	exact refinement commands are in header
3TIT_aB_refine.01_03_refine.mtz.gz	including original deposited data and several re-refinement map coefficients
3TIT_aB_refine.01_03_BUSTER_model.cif.gz	including any non-standard compound restraints
3TIT_aB_refine.01_03_BUSTER_refln.cif.gz