Table 3.
Summary of X-ray data collection and refinement statistics
| Data collection | Ta0289 (Hg2+ form, 1pvm) | Ta0289 (Fe2+ form, 2qh1) |
|---|---|---|
| Space group | P212121 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | a=58.74, b=62.84, c=97.28 | a= 58.81, b=63.03, c=97.47 |
| α, β, γ (°) | α=β=γ=90° | α=β=γ=90° |
| Wavelength | 1.0081 | 1.54178 |
| Resolution (Å) | 50 - 1.50 | 50 – 2.0 |
| Rsyma | 0.056 (0.271) | 0.081 (0.340) |
| I/σI | 44.1 (5.0) | 52.7 (13.6) |
| Completeness (%) | 97.0 | 98.8 (97.4) |
| Redundancy | 10.5 | 10.1 |
| Overall figure of merit for SAD fasing at 1.5 Å resolution | ||
| Acentric | 0.282 | |
| Centric | 0 | |
| Overall | 0.270 | |
| Refinement | ||
| Resolution (Å) | 50 – 1.5 | 20-2.0 |
| Number of reflections | 105550 | 25113 |
| Rwork / Rfreeb,c | 19.4/22.8 | 20.4/23.7 |
| Number of atoms | ||
| Protein | 2887 | 2902 |
| Major ligand | 2 (Hg2+) | 2 (Fe2+) |
| Solvent | 501 | 345 |
| B-factors | 17.3 | 27.2 |
| R.m.s deviations | ||
| Bond lengths (Å) | 0.005 | 0.006 |
| Bond angles (°) | 1.3 | 1.3 |
Values in parentheses are for the highest-resolution shell.
a
Rsym = Σ|I - <I>|/Σ I
b
Rwork = 100 X Σ |Fo – Fc| / Σ Fo, where Fo and Fc are defined as the observed and calculated structure factors, respectively.
c
Rfree is calculated as defined by Rwork using test set reflections, representing 5% of the total.