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. 2014 Jan 31;70(Pt 2):544–552. doi: 10.1107/S1399004713030666

Table 1. Data-collection and refinement statistics.

Values in parentheses are for the highest resolution shell.

  Acetate F6P S7P K135M–F6P K135M–S7P
Data collection
 Space group P212121 P212121 P212121 P212121 P212121
 Unit-cell parameters
   a (Å) 54.76 56.12 56.32 54.84 54.83
   b (Å) 87.02 74.25 74.09 86.73 87.19
   c (Å) 140.69 165.00 165.42 140.49 141.14
  α = β = γ (°) 90.00 90.00 90.00 90.00 90.00
 Resolution range (Å) 29.59–1.80 (1.85–1.80) 28.99–2.00 (2.05–2.00) 28.99–1.65 (1.69–1.65) 29.58–1.80 (1.85–1.80) 29.67–1.50 (1.54–1.50)
 Completeness (%) 98.3 (96.4) 99.6 (97.1) 99.9 (99.7) 99.8 (98.6) 100.0 (100.0)
 Multiplicity 6.6 (6.5) 4.9 (4.9) 7.3 (7.3) 7.2 (7.2) 7.2 (5.0)
 〈I/σ(I)〉 20.2 (4.0) 18.6 (3.6) 29.0 (4.3) 24.5 (3.7) 23.1 (3.7)
R merge (%) 7.7 (49.1) 8.4 (47.4) 6.8 (53.8) 7.5 (58.2) 6.9 (45.2)
 Wilson B factor (Å2) 20.2 21.8 19.8 24.3 17.3
Refinement statistics
 Resolution range (Å) 29.59–1.80 (1.85–1.80) 28.99–2.00 (2.05–2.00) 28.99–1.65 (1.69–1.65) 29.58–1.80 (1.85–1.80) 29.67–1.50 (1.54–1.50)
 No. of reflections 62125 (4137) 47362 (3101) 84042 (5737) 62778 (4453) 108935 (7982)
R work/R free (%) 15.1/18.9 18.8/23.2 17.4/20.3 16.0/19.2 14.5/15.9
 No. of atoms
  Protein 4872 4978 4978 4867 4867
  Waters 753 654 979 610 766
  F6P/S7P 32 36 16 36
 Average B factors (Å2)
  Protein 23.3 27.2 21.6 27.1 18.5
  Waters 32.9 32.2 31.8 37.5 30.4
  F6P/S7P 16.9 18.2 24.9 16.5
 R.m.s. deviations
  Bond lengths (Å) 0.020 0.007 0.005 0.011 0.012
  Bond angles (°) 1.95 1.19 1.07 1.33 1.52
 Ramachandran analysis
  Favored regions (%) 95.1 99.3 99.0 99.0 99.0
  Allowed regions (%) 100.0 99.7 99.6 99.9 99.7
  Disallowed regions (%) 0.0 0.3 0.4 0.1 0.3

R merge = Inline graphic Inline graphic.

R work and R free are defined as R = Inline graphic Inline graphic, where hkl are the reflections used in refinement for R work and 5% of reflections that were not used in refinement for R free. F obs and F calc are structure factors deduced from measured intensities or calculated from the model, respectively.