TABLE 1.
Selected crystallographic data for GS structures
| Structure | Apo-GS | GS·glutamate·AMPPCP | GS·transition state |
|---|---|---|---|
| Resolution (Å) | 120.2–3.10 | 120.4–2.87 | 117.1–2.58 |
| Space group | P1 | C2221 | P1 |
| Cell constants (Å) | a = 110.0 | a = 138.9 | a = 110.0 |
| b = 138.4 | b = 240.9 | b = 141.6 | |
| c = 138.7 | c = 207.6 | c = 142.1 | |
| Cell constants (degrees) | α = 119.8 | α = 90.0 | α = 60.3 |
| β = 90.2 | β = 90.0 | β = 67.4 | |
| γ = 93.9 | γ = 90.0 | γ = 76.2 | |
| Overall Rsym (%)a | 11.5 (43.6)b | 5.0 (30.9) | 5.76 (20.1) |
| Overall I/σ(I) | 12.1 (1.8) | 13.8 (2.5) | 12.2 (3.4) |
| No. of total reflections | 186475 | 239473 | 364805 |
| % Complete | 97.8 (98.2) | 92.1 (92.0) | 90.0 (90.4) |
| Refinement statistics | |||
| Rwork/Rfree (%)c | 21.7/26.7 | 19.5/23.6 | 20.3/23.2 |
| r.m.s. deviation | |||
| Bond angles (degrees) | 1.30 | 1.33 | 1.12 |
| Bond lengths (Å) | 0.008 | 0.010 | 0.022 |
a Rsym = ΣΣ|Ihkl − Ihkl(j)|/ΣIhkl, where Ihkl(j) is observed intensity, and Ihkl is the final average value of intensity.
b Values in parentheses are for the highest resolution shell.
c Rwork = Σ‖Fo| − |Fc‖/Σ|Fo| and Rfree = Σ‖Fo| − |Fc‖/Σ|Fo|, where all reflections belong to a test set of 5% randomly selected data.