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Table 3 Summary of data collection, MAD structure solution, and refinement statistics

From: Crystal structure of putative CbiT from Methanocaldococcus jannaschii: an intermediate enzyme activity in cobalamin (vitamin B12) biosynthesis

  Se-Met peak Se-Met inflection Se-Met remote
Data collection    
Wavelength (Å) 0.97891 0.97928 0.90000
Space group P 41212   
Unit cell (Å) a = b = 93.44, c = 81.04   
Resolution (Å) 1 50.00–2.2 (2.28–2.20)   
Completeness (%) 96.6 (78.7) 98.6 (89.6) 99.3 (93.4)
Redundancy 12.2 (8.3) 12.8 (9.4) 13.0 (9.2)
Average I / σ(I) 27.4 (1.9) 30.3 (2.2) 33.7 (2.3)
Rmerge (%)2 9.1 (42.0) 7.9 (43.3) 7.6 (46.9)
MAD solution    
Resolution cutoff (Å) 2.5   
No. Se-sites found 6 (of 8)   
Mean FOM 0.62   
Overall Z-score 24.3   
Refinement statistics    
No. molecules in a.u. 2 molecules   
Resolution limit (Å) 20–2.3   
R-factor/Rfree (%)3,4 19.8 / 27.3   
Mean B factor (Å2) 49.0   
No. protein residues 360   
No. MES molecules 1   
No. SO4 molecules 2   
No. water molecules 108   
r.m.s. deviations    
Bond lengths (Å) 0.013   
Bond angles (o) 1.54   
  1. 1Numbers in parentheses are values in the highest resolution shell.
  2. 2Rmerge = Σ |Iobs - <I>| / Σ <I> summed over all observations and reflections.
  3. 3Rcryst = Σ ||Fobs| – |Fcalc|| / Σ |Fobs|.
  4. 4Rfree was calculated with 5% of data omitted from refinement.