TABLE 3.
Crystallographic data collection and model refinement statistics for HSA Fe complex adduct.
| Parameters | |
|---|---|
| PDB code | 7WLF |
| a (Å) | 179.50 |
| b (Å) | 38.16 |
| c (Å) | 95.78 |
| α, β, γ (°) | 90, 105.08, 90 |
| Space group | C 1 2 1 |
| Wavelength used(Å) | 0.9789 |
| Resolution(Å) | 36.99–2.40 |
| No. of all reflections | 453,848 |
| No. of unique reflections | 24,561 |
| Completeness (%) | 98.3 (98.3) |
| Average I/σ (I) | 21.71 (1.93) |
| Rmerge a (%) | 7.5 |
| No. of reflections used (σ(F) > 0) | 24,780 (2,399) |
| Rwork b (%) | 22.1 |
| Rfree b (%) | 27.2 |
| R.m.s.d. bond distance(Å) | 0.010 |
| R.m.s.d. bond angle° | 1.29 |
| Average B-factor (Å2) | 75.0 |
| No. of protein atoms | 4,562 |
| No. of solvent atoms | 94 |
| Ramachandran plot | |
| Res. in favored regions (%) | 95.5 |
| Res. in generously allowed region (%) | 4.5 |
| Res. in disallowed region (%) | 0 |
a
Rmerge = ΣhΣl | Iih−<Ih> |/ΣhΣI <Ih>, where < Ih> is the mean of the observations Iih of reflection h.
b
Rwork = Σ(||Fp(obs)|−|Fp(calc)||)/Σ|Fp(obs)|; Rfree is an R factor for a preselected subset (5%) of reflections that was not included in refinement. c Numbers in parentheses are corresponding values for the highest resolution shell.