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. 2011 Oct 19;67(Pt 11):920–928. doi: 10.1107/S0907444911036353

Table 1. Crystallographic data and refinement statistics for the R2-state Hb complex structures.

Values in parentheses are for the outermost resolution bin.

  INN-298 INN-312
Data-collection statistics
 Space group P3221 P3221
 Unit-cell parameters (Å) a = b = 92.0, c = 143.9 a = b = 92.1, c = 143.8
 Molecules in asymmetric unit 1 tetramer 1 tetramer
 Resolution (Å) 38.75–1.80 (1.86–1.80) 20.51–2.20 (2.28–2.20)
 No. of measurements 350101 (37076) 167624 (16583)
 Unique reflections 65807 (6480) 36347 (2797)
 〈I/σ(I)〉 14.6 (4.5) 10.5 (3.3)
 Completeness (%) 99.9 (100) 99.6 (100)
Rmerge (%) 5.9 (34.6) 6.7 (34.2)
Structure refinement
 Resolution limits (Å) 27.78–1.80 (1.88–1.80) 20.09–2.20 (2.30–2.20)
 σ cutoff (F) 0.0 0.0
 No. of reflections 65805 (7700) 36267 (4500)
R factor (%) 20.1 (36.5) 20.9 (26.9)
Rfree (%) 23.0 (38.0) 26.8 (36.0)
 R.m.s.d. from standard geometry
  Bond lengths (Å) 0.018 0.011
  Bond angles (°) 2.1 1.8
 Dihedral angles
  Most favored (%) 92.0 91.4
  Allowed regions (%) 7.6 8.4
 Average B factors (Å2)
  All atoms 32.3 46.4
  Protein 31.4 45.8
  Heme 27.4 43.7
  Water 41.8 53.7
  INN 37.1 47.4

R merge = Inline graphic Inline graphic.

R free was calculated with 5% of the reflections, which were excluded from the refinement.