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:
    2.154         1.0000   0.0000   0.0000       0.964 a* - 0.267 c*
    2.175         0.0000   1.0000   0.0000       b*
    2.165         0.0000   0.0000   1.0000       c*

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20030814	20030716	2.20	0.2260 0.2530

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   2.67 %   
              favored =  91.00 %   
Rotamer outliers      =  11.78 %   
C-beta deviations     =     5   
Clashscore            =  19.03   
RMS(bonds)            =   0.0207   
RMS(angles)           =   2.32   
MolProbity score      =   3.11   
Resolution            =   2.20   
R-work                =   0.2260   
R-free                =   0.2530   

Additional analysis:

Number of waters      =    80

<B> (all atoms) =   34.45 ( sd =   16.85 ) for       4752 non-hydrogen atoms
<B>   (protein) =   34.45 ( sd =   16.92 ) for       4672 non-hydrogen atoms
<B>     (water) =   34.59 ( sd =   12.05 ) for         80 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    5.14 /   98.83
B min/max   (protein non-hydrogen atoms) =    5.14 /   98.83
B min/max     (water non-hydrogen atoms) =   14.22 /   65.27
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

---

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.50 %   
              favored =  94.83 %   
Rotamer outliers      =   9.07 %   
C-beta deviations     =     3   
Clashscore            =   4.65   
RMS(bonds)            =   0.0118   
RMS(angles)           =   1.60   
MolProbity score      =   2.32   
Resolution            =   2.21   
R-work                =   0.2260   
R-free                =   0.2497   

Additional analysis:

Number of waters      =   203

<B> (all atoms) =   36.11 ( sd =   15.01 ) for       4875 non-hydrogen atoms
<B>   (protein) =   35.91 ( sd =   14.59 ) for       4672 non-hydrogen atoms
<B>     (water) =   40.64 ( sd =   22.24 ) for        203 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    9.03 /  300.00
B min/max   (protein non-hydrogen atoms) =   13.41 /   94.25
B min/max     (water non-hydrogen atoms) =    9.03 /  300.00
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results:

File	Remark
1UK2_aB_refine.01_04_refine.pdb.gz	exact refinement commands are in header
1UK2_aB_refine.01_04_refine.mtz.gz	including original deposited data and several re-refinement map coefficients
1UK2_aB_refine.01_04_BUSTER_model.cif.gz	including any non-standard compound restraints
1UK2_aB_refine.01_04_BUSTER_refln.cif.gz