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:
    1.889         1.0000   0.0000   0.0000       a*
    1.843         0.0000   1.0000   0.0000       b*
    1.880         0.0000   0.0000   1.0000       c*

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20051012	20041104	1.90	0.2256 0.2643

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   1.34 %   
              favored =  95.65 %   
Rotamer outliers      =   3.45 %   
C-beta deviations     =     0   
Clashscore            =  13.34   
RMS(bonds)            =   0.0067   
RMS(angles)           =   1.35   
MolProbity score      =   2.35   
Resolution            =   1.90   
R-work                =   0.2256   
R-free                =   0.2643   

Additional analysis:

Number of waters      =   211

<B> (all atoms) =   34.77 ( sd =   12.91 ) for       2562 non-hydrogen atoms
<B>   (protein) =   33.90 ( sd =   12.68 ) for       2351 non-hydrogen atoms
<B>     (water) =   44.35 ( sd =   11.16 ) for        211 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   11.40 /   87.71
B min/max   (protein non-hydrogen atoms) =   11.40 /   67.68
B min/max     (water non-hydrogen atoms) =   12.27 /   87.71
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

---

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.67 %   
              favored =  98.33 %   
Rotamer outliers      =   5.36 %   
C-beta deviations     =     1   
Clashscore            =   3.66   
RMS(bonds)            =   0.0117   
RMS(angles)           =   1.58   
MolProbity score      =   1.71   
Resolution            =   1.90   
R-work                =   0.2062   
R-free                =   0.2432   

Additional analysis:

Number of waters      =   191

<B> (all atoms) =   35.44 ( sd =   12.89 ) for       2542 non-hydrogen atoms
<B>   (protein) =   34.39 ( sd =   12.10 ) for       2351 non-hydrogen atoms
<B>     (water) =   48.17 ( sd =   14.97 ) for        191 non-hydrogen atoms
<B>    (others) =    0.00 ( sd =    0.00 ) for          0 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   12.37 /  149.22
B min/max   (protein non-hydrogen atoms) =   12.37 /   75.16
B min/max     (water non-hydrogen atoms) =   17.14 /  149.22
B min/max     (other non-hydrogen atoms) =    0.00 /    0.00

Refinement progression:

Results:

File	Remark
2C3S_aB_refine.01_03_refine.pdb.gz	exact refinement commands are in header
2C3S_aB_refine.01_03_refine.mtz.gz	including original deposited data and several re-refinement map coefficients
2C3S_aB_refine.01_03_BUSTER_model.cif.gz	including any non-standard compound restraints
2C3S_aB_refine.01_03_BUSTER_refln.cif.gz