TABLE 1.
Data collection and refinement statistics
| Data processing statistics | |||
| Parameters | C-terminal portion (WT) | C-terminal portion (S554D) | S554D-β1 fusion |
| Space group | P21212 | P21212 | P21212 |
| Cell parameters | a = 107.8, b = 163.5, and c = 41.1 Å; α = β = γ = 90° | a = 107.6, b = 163.5, and c = 41.2 Å; α = β = γ = 90° | a = 108.3, b = 164.9, and c = 41.7 Å; α = β = γ = 90° |
| Wavelength (Å) | 1.2800 | 1.2000 | 1.0000 |
| Resolution range (Å) | 48.6–2.20 (2.28–2.20)a | 50.0–2.30 (2.38–2.30) | 50.0–2.20 (2.24–2.20) |
| Completeness (%) | 97.3 (81.8) | 97.4 (91.9) | 97.3 (83.8) |
| Redundancy | 5.6 (3.3) | 11.5 (4.6) | 11.5 (7.5) |
| Average I/σ(I) | 19.9 (1.6) | 17.5 (2.0) | 37.3 (4.5) |
| Unique reflections | 36,997 | 32,470 | 37,309 |
| Rmerge (%)b | 6.7 (35.1) | 9.5 (39.3) | 9.9 (41.0) |
| Refinement statistics | |||
| r.m.s.d. (Å)c | 45–2.30 | 50–2.30 | 40–2.30 |
| Bond lengths (Å) | 0.011 | 0.008 | 0.012 |
| Bond angles | 1.272° | 1.121° | 1.351° |
| Rwork (%)d | 20.2 | 21.4 | 18.9 |
| Rfree (%)d | 21.9 | 24.1 | 22.5 |
a Corresponding parameters for the highest resolution shell are shown in parentheses.
b Rmerge = ΣhΣi|Iih − 〈Ih〉 |/ΣhΣi〈Ih〉, where 〈Ih〉 is the mean intensity of the observation Iih reflection h.
c r.m.s.d., root mean standard deviation.
d Rwork = Σ(‖Fp(obs)| − |Fp(calc)‖)/Σ|Fp(obs)|; Rfree = R factor for a selected subset (5%) of the reflections that was not included in prior refinement calculations.