Skip to main content
. 2009 Apr 24;65(Pt 5):440–444. doi: 10.1107/S1744309109011117

Table 1. Data-collection and refinement statistics for E2-25K M172A mutant structures.

Data were collected on SER-CAT beamline ID22. Values in parentheses are for the highest resolution shell.

  Low-pH crystal (PDB code 3e46) High-pH crystal (PDB code 3f92)
Data collection    
 Wavelength (Å) 1.0 0.97
 Space group I4 I4
 Molecules per ASU 1 1
 Unit-cell parameters (Å, °) a = b = 134.5, c = 38.4, α = β = γ = 90 a = b = 134.8, c = 38.2, α = β = γ = 90
 Resolution (Å) 50.0–1.86 (1.91–1.86) 50.0–2.23 (2.31–2.23)
Rmerge (%) 8.1 (37.4) 6.9 (37.7)
 〈I/σ(I)〉 19.65 (1.98) 11.95 (2.39)
 Completeness (%) 93.4 (52.4) 98.2 (88.8)
 No. of reflections (No. unique) 109109 (27414) 48847 (16794)
 Redundancy 4.0 (1.4) 2.9 (1.9)
 No. of frames 125 75
 Matthews coefficient (Å3 Da−1) 3.1 3.1
Refinement    
 Resolution (Å) 32.38-1.86 42.64-2.23
 No. of reflections 27404 15939
Rwork/Rfree (%) 17.4/21.0 17.4/21.3
 No. of atoms/molecules    
  Protein 1597 1599
  Non-water molecules 1 5
  Water molecules 207 89
 R.m.s.d. bonds (Å) 0.018 0.024
 R.m.s.d. angles (°) 1.5 1.85
 Ramachandran plot    
  Most favored region (%) 99.0 99.0
  Additional allowed region (%) 1.0 1.0

R merge = Inline graphic Inline graphic, where I i(hkl) is the observed intensity of reflection i and 〈I(hkl)〉 is the average intensity of multiple observations.

R work and R free = Inline graphic Inline graphic, where R free was calculated using 5% of the total reflections chosen at random and not used in the refinement.