Content:

• See also
• Deposited
• (Re-)refinement

---

See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

---

Deposited

Date deposited	Date data collection	Resolution	R, Rfree
20130823		1.60	0.1700 0.2120

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.00 %   
              favored =  98.34 %   
Rotamer outliers      =   3.37 %   
C-beta deviations     =     1   
Clashscore            =   3.94   
RMS(bonds)            =   0.0159   
RMS(angles)           =   1.37   
MolProbity score      =   1.58   
Resolution            =   1.60   
R-work                =   0.1700   
R-free                =   0.2120   

Additional analysis:

Number of waters      =   442

<B> (all atoms) =   32.42 ( sd =   13.93 ) for       2868 non-hydrogen atoms
<B>   (protein) =   30.23 ( sd =   13.34 ) for       2380 non-hydrogen atoms
<B>     (water) =   44.57 ( sd =   10.53 ) for        442 non-hydrogen atoms
<B>    (others) =   27.38 ( sd =    9.39 ) for         46 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.23 /  151.98
B min/max   (protein non-hydrogen atoms) =   15.23 /  151.98
B min/max     (water non-hydrogen atoms) =   18.34 /   71.96
B min/max     (other non-hydrogen atoms) =   19.64 /   49.89

---

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.66 %   
              favored =  97.01 %   
Rotamer outliers      =   2.62 %   
C-beta deviations     =     0   
Clashscore            =   2.28   
RMS(bonds)            =   0.0115   
RMS(angles)           =   1.54   
MolProbity score      =   1.50   
Resolution            =   1.60   
R-work                =   0.1749   
R-free                =   0.2087   

Additional analysis:

Number of waters      =   390

<B> (all atoms) =   32.22 ( sd =   13.05 ) for       2816 non-hydrogen atoms
<B>   (protein) =   29.68 ( sd =    9.83 ) for       2380 non-hydrogen atoms
<B>     (water) =   48.00 ( sd =   18.02 ) for        390 non-hydrogen atoms
<B>    (others) =   27.96 ( sd =   10.95 ) for         46 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.34 /  205.80
B min/max   (protein non-hydrogen atoms) =   15.34 /   71.72
B min/max     (water non-hydrogen atoms) =   19.13 /  205.80
B min/max     (other non-hydrogen atoms) =   19.99 /   52.71

Refinement progression:

Results:

File	Remark
4MDS_aB_refine.01_03_refine.pdb.gz	exact refinement commands are in header
4MDS_aB_refine.01_03_refine.mtz.gz	including original deposited data and several re-refinement map coefficients
4MDS_aB_refine.01_03_BUSTER_model.cif.gz	including any non-standard compound restraints
4MDS_aB_refine.01_03_BUSTER_refln.cif.gz