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. 2009 May 22;65(Pt 6):544–550. doi: 10.1107/S1744309109017485

Table 1. Data-collection and refinement statistics.

Values in parentheses are for the highest resolution shell.

Data collection  
 X-ray wavelength (Å) 1.0000
 Space group P41212
 Unit-cell parameters (Å) a = b = 94.36, c = 197.42
 Resolution range (Å) 20.0–2.30 (2.38–2.30)
 Total/unique reflections 400106/40500
 Completeness (%) 100 (100)
I/σ(I) 36.0 (5.1)
Rmerge 0.089 (0.44)
Model refinement  
Rwork/Rfree 0.215 / 0.277
 No. of non-H atoms/average B factor (Å2)  
  Protein 4423/36.0
  Water 489/45.9
  Phosphate ions 20/52.4
 R.m.s. deviations from ideal geometry  
  Bond lengths (Å) 0.010
  Bond angles (°) 1.31
 Ramachandran plot  
  Most favourable (%) 92.3
  Allowed (%) 7.1
  Generously allowed (%) 0.4
  Disallowed (%) 0.2

R merge = Inline graphic Inline graphic, where I(hkl) is the intensity of reflection hkl, Inline graphic is the sum over all reflections and Inline graphic is the sum over i measurements of reflection hkl.

R = Inline graphic Inline graphic, where R free is calculated for a randomly chosen 10% of reflections which were not used for structure refinement and R work is calculated for the remaining reflections.