Table 2.
Unbound MR78 wild type and Tyr37Phe mutant data collection and refinement statistics
| MR78 Wild type | MR78 Tyr37Phe mutant | |
|---|---|---|
| Wavelength, Å | 0.97872 | 0.97856 |
| Space group | P3121 | P3121 |
| Unit cell dimensions | a=b=117.57, c=91.80, α=β=90°, γ=120° | a=b=117.18, c=92.10, α=β=90°, γ=120° |
| Resolution, Å | 50.91 – 2.00 | 50.00 – 2.00 |
| Highest resolution shell, Å | 2.11 – 2.00 | 2.11 – 2.00 |
| Rsym,* % | 11.2 (43.9) | 7.7 (74.2) |
| Mean I/σ(I) | 13.6 (4.9) | 9.8 (1.7) |
| Total no. reflections | 557, 044 (79, 594) | 278, 149 (50000) |
| Completeness, % | 100 | 99.2 |
| Refinement statistics | ||
| Rwork/Rfree, # % | 17.1/19.4 | 18.6/21.5 |
| Average B factor, Å2 | 33.7 | 52.3 |
| Total no. atoms | 3815 | 3505 |
| Water molecules | 544 | 211 |
| Bond angles, ° | 0.846 | 0.890 |
| Bond length, Å | 0.0034 | 0.0076 |
| Ramachandran: favored/allowed (%) | 98.77/100 | 97.147/100 |
*
Rsym = Σ Σ |Ihkl − Ihkl(j)|/Σ Ihkl, where Ihkl(j is the observed intensity and Ihkl is the final average intensity.
#
Rwork = Σ ‖Fobs| − |Fcalc‖/Σ |Fobs| and Rfree = Σ ‖Fobs| − |Fcalc‖/Σ |Fobs|, where Rfree and Rwork are calculated using a randomly selected test set of 5% of the data and all reflections excluding the 5% test set, respectively. Numbers in parentheses are for the highest resolution shell.