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:
    2.431         1.0000   0.0000   0.0000       a*
    2.486         0.0000   1.0000   0.0000       b*
    2.476         0.0000   0.0000   1.0000       c*

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20130515	20130407	2.51	0.2080 0.2510

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.73 %   
              favored =  93.69 %   
Rotamer outliers      =   8.95 %   
C-beta deviations     =     1   
Clashscore            =   7.01   
RMS(bonds)            =   0.0054   
RMS(angles)           =   1.00   
MolProbity score      =   2.53   
Resolution            =   2.51   
R-work                =   0.2080   
R-free                =   0.2510   

Additional analysis:

Number of waters      =    63

<B> (all atoms) =   64.34 ( sd =   27.69 ) for       3307 non-hydrogen atoms
<B>   (protein) =   64.42 ( sd =   27.88 ) for       3216 non-hydrogen atoms
<B>     (water) =   49.15 ( sd =    7.36 ) for         63 non-hydrogen atoms
<B>    (others) =   88.43 ( sd =    5.82 ) for         28 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   21.80 /  185.21
B min/max   (protein non-hydrogen atoms) =   21.80 /  185.21
B min/max     (water non-hydrogen atoms) =   33.75 /   70.77
B min/max     (other non-hydrogen atoms) =   79.02 /   97.06

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BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.97 %   
              favored =  95.87 %   
Rotamer outliers      =   6.58 %   
C-beta deviations     =     2   
Clashscore            =   2.18   
RMS(bonds)            =   0.0109   
RMS(angles)           =   1.57   
MolProbity score      =   1.90   
Resolution            =   2.51   
R-work                =   0.2064   
R-free                =   0.2317   

Additional analysis:

Number of waters      =   160

<B> (all atoms) =   66.14 ( sd =   23.53 ) for       3404 non-hydrogen atoms
<B>   (protein) =   66.03 ( sd =   23.77 ) for       3216 non-hydrogen atoms
<B>     (water) =   62.11 ( sd =   12.37 ) for        160 non-hydrogen atoms
<B>    (others) =  102.02 ( sd =   13.53 ) for         28 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   30.95 /  169.17
B min/max   (protein non-hydrogen atoms) =   30.95 /  169.17
B min/max     (water non-hydrogen atoms) =   33.42 /   97.54
B min/max     (other non-hydrogen atoms) =   86.06 /  116.96

Refinement progression:

Results:

File	Remark
4KQZ_aB_refine.01_04_refine.pdb.gz	exact refinement commands are in header
4KQZ_aB_refine.01_04_refine.mtz.gz	including original deposited data and several re-refinement map coefficients
4KQZ_aB_refine.01_04_BUSTER_model.cif.gz	including any non-standard compound restraints
4KQZ_aB_refine.01_04_BUSTER_refln.cif.gz