Table 1.
Data Collection and Structure Refinement Statistics.
| Data Collection | High resolution, wild-type | SeMet-Derivative, mutant |
|---|---|---|
| Space group | P21 | P3121 |
| Unit cell dimensions | ||
| a, b, c (Å), α, β, γ (°) | 72.91, 52.86, 88.68, 90, 111.56, 90 | 52.02, 52.02, 206.38, 90, 90, 120 |
| Wavelength (Å) | 1.00 | 0.9793 |
| Resolution (Å) | 50–1.7 (1.76–1.7)a | 30–2.75 (2.80–2.75)a |
| R sym | 10.7 (42.4) | 7. 9 (44.8) |
| I/σ(I) | 17.6 (2.5) | 10.2 (2.5) |
| Completeness (%) | 99.1 (98.9) | 99.9 (100) |
| Redundancy | 3.4 (3.4) | 11.1 (11.2) |
| Figure of merit SOLVE/RESOLVE | 0.37/0.75 | |
| Refinement | ||
| Resolution (Å) | 30.6–1.7 (1.73–1.7) | 27.3–2.75 (2.96–2.75) |
| No. of reflections | 68862 | 16121 |
| R work/R free | 19.8 (26.1)/23.5 (31.5) | 20.0 (24.3)/25.8 (29.9) |
| No. atoms | ||
| protein/water | 4836/730 | 2379/51 |
| RMSD | ||
| bond lengths (Å)/angles (°) | 0.007/1.26 | 0.005/0.91 |
| Average B-values (Å 2 ) | ||
| protein/water | 24.0/35.0 | 31.6/25.6 |
| Ramachandran plot (%) | ||
| favored/allowed/outliers | 97.4/2.4/0.2 | 97.9/2.1/0 |
aThe numbers in parentheses are the statistics from the highest resolution shell.