Table 1.
Data Collection and Refinement Statistics
| RET M918T: Ade | RET WT: Ade | |
|---|---|---|
| Data collection | ||
| Space group | C 2 | C 2 |
| Cell Dimensions | ||
| a, b, c (Å) | 71.9, 70.6, 79.0 | 73.2, 69.1, 78.6 |
| α, β, γ (°) | 90.0, 101.1, 90.0 | 90.0, 101.7, 90.0 |
| Resolution (Å) | 40–2.11 | 40–1.65 |
| (Outer resolution shell) Å | (2.23–2.11) | (1.68–1.65) |
| Rsym (%) | 6.9 (18.0) | 7.4 (67.1) |
| 〈I/σI〉 | 7.4 (2.6) | 4.8 (1.2) |
| Completeness (%) | 99.0 (99.0) | 90.8 (91.0) |
| Redundancy | 5.1 (5.4) | 1.8 (1.9) |
| Refinement | ||
| Resolution (Å) | 40–2.1 | 40–1.65 |
| (Outer resolution shell) Å | (2.21–2.11) | (1.68–1.65) |
| No. unique reflections | 22,084 | 46,229 |
| Rwork | 15.6 (19.0) | 15.1 (26.3) |
| Rfreea | 19.0 (25.4) | 17.7 (32.3) |
| No. atoms | 2 710 | 2 571 |
| Average isotropic B-factors (Å2) | ||
| Protein | 32.1 | 33.4 |
| Ligand | 51.5 | 32.6 |
| Water | 37.9 | 47.4 |
| Rmsd | ||
| Bonds (Å) | 0.005 | 0.019 |
| Angles (°) | 0.90 | 1.82 |
| Ramachandran plot (%) (favored, allowed, disallowed) | 98.4/1.6/0.0 | 98.7/1.3/0.0 |
Ade, adenosine; Rmsd, root-mean-square deviation.
a
A total of 5% of the data were set aside to compute Rfree.