Content:

• See also
• Deposited
• (Re-)refinement

---

See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20110629	20091210	1.89	0.1740 0.2350

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.49 %   
              favored =  96.22 %   
Rotamer outliers      =   3.38 %   
C-beta deviations     =     6   
Clashscore            =   5.56   
RMS(bonds)            =   0.0232   
RMS(angles)           =   1.82   
MolProbity score      =   1.96   
Resolution            =   1.89   
R-work                =   0.1740   
R-free                =   0.2350   

Additional analysis:

Number of waters      =   604

<B> (all atoms) =   22.76 ( sd =   10.22 ) for       5410 non-hydrogen atoms
<B>   (protein) =   21.55 ( sd =    9.72 ) for       4780 non-hydrogen atoms
<B>     (water) =   31.89 ( sd =    9.33 ) for        604 non-hydrogen atoms
<B>    (others) =   31.17 ( sd =    6.65 ) for         26 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    5.89 /   73.02
B min/max   (protein non-hydrogen atoms) =    5.89 /   73.02
B min/max     (water non-hydrogen atoms) =   10.37 /   55.69
B min/max     (other non-hydrogen atoms) =   14.23 /   40.79

---

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.16 %   
              favored =  97.53 %   
Rotamer outliers      =   2.07 %   
C-beta deviations     =     0   
Clashscore            =   2.94   
RMS(bonds)            =   0.0110   
RMS(angles)           =   1.53   
MolProbity score      =   1.42   
Resolution            =   1.89   
R-work                =   0.1800   
R-free                =   0.2143   

Additional analysis:

Number of waters      =   618

<B> (all atoms) =   25.05 ( sd =   11.33 ) for       5424 non-hydrogen atoms
<B>   (protein) =   23.64 ( sd =   10.56 ) for       4780 non-hydrogen atoms
<B>     (water) =   35.38 ( sd =   11.45 ) for        618 non-hydrogen atoms
<B>    (others) =   37.83 ( sd =    7.35 ) for         26 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    7.49 /   86.61
B min/max   (protein non-hydrogen atoms) =    7.49 /   86.61
B min/max     (water non-hydrogen atoms) =   10.68 /   79.02
B min/max     (other non-hydrogen atoms) =   25.56 /   46.73

Refinement progression:

Results:

File	Remark
3SND_aB_refine.01_04_refine.pdb.gz	exact refinement commands are in header
3SND_aB_refine.01_04_refine.mtz.gz	including original deposited data and several re-refinement map coefficients
3SND_aB_refine.01_04_BUSTER_model.cif.gz	including any non-standard compound restraints
3SND_aB_refine.01_04_BUSTER_refln.cif.gz