Table 1. Data collection and refinement statistics.
| Parameters (Data collection statistics) | SeMet OPA1-MGD |
|---|---|
| Data collection statistics | |
| Cell parameters | |
| a (Å) | 77.9 |
| b (Å) | 77.9 |
| c (Å) | 171.5 |
| α, β, γ (°) | 90.0, 90.0, 90.0 |
| Space group | P43212 |
| Wavelength used (Å) | 0.9798 |
| Resolution (Å) | 50.0–2.40 (2.49-2.40)c |
| No. of all reflections | 472,513 (19,636) |
| No. of unique reflections | 21,509 (2,067) |
| Completeness (%) | 99.9 (98.9) |
| Average I/σ(I) | 20.56 (1.52) |
| Rmergea (%) | 14.4(98.1) |
| Refinement statistics | |
| No. of reflections used (σ(F) > 0) | 19,817 |
| Rworkb (%) | 21.2 |
| Rfreeb (%) | 25.9 |
| r.m.s.d. bond distance (Å) | 0.01 |
| r.m.s.d. bond angle (°) | 1.408 |
| Average B-value (Å2) | 34.7 |
| No. of protein atoms | 2,559 |
| No. of ligand atoms | 35 |
| No. of solvent atoms | 143 |
| Ramachandran plot | |
| res. in favored regions (%) | 94.5 |
| res. in allowed regions (%) | 5.4 |
| res. in outlier regions (%) | 0.1 |
a
Rmerge = ΣhΣl | Iih-Ih |/ΣhΣIIh where Ih is the mean of observations Iih of reflection h.
b
Rwork = Σ(||Fp(obs)|-|Fp(calc)||)/Σ|Fp(obs)|. Rfree is an R factor for a pre-selected subset (5%) of reflections that was excluded in the refinement.
c
Numbers in parentheses are corresponding values for the highest resolution shell.