Table 1.
Data collection and refinement statistics (molecular replacement)
| Native | ATP | ADP | AMPPNP | Se-Met | Ta6Br12 soak | |
|---|---|---|---|---|---|---|
| Data collection# | ||||||
| Space group | P21 | P21 | P21 | P21 | P21 | P21 |
| Cell dimensions | ||||||
| a, b, c (Å) | 85.79, 218.54, 123.75 | 87.25, 222.81, 125.09 | 87.21, 222.61, 124.85 | 86.92, 222.06, 124.90 | 86.41, 218.85, 124.03 | 86.45, 218.08, 122.90 |
| α, β, γ(°) | 90.00, 90.00, 105.00 | 90.00, 90.00, 104.10 | 90.00, 90.00, 104.07 | 90.00, 90.00, 104.30 | 90.00, 90.00, 104.45 | 90.00, 90.00, 104.18 |
| Resolution (Å) | 2.65 | 3.34 | 3.12 | 2.93 | 3.5 | 4.8 |
| Rmerge * | 5.8 (37.8) | 6.4 (41.2) | 11.0 (48.8) | 8.2 (39.0) | 12.1 (33.9) | 10.8 (41.2) |
| I / σI | 18.1 (2.3)) | 9.3 (2.6) | 9.3 (3.2) | 9.4 (3.0) | 5.7 (1.5) | 14.7 (3.1) |
| Completeness (%) | 92.1 (86.8) | 99.2 (99.6) | 98.5 (98.3) | 99.1 (99.8) | 94.0 (86.9) | 98.6 (91.7) |
| Redundancy | 2.2 (1.9) | 2.2 (2.2) | 3.0 (2.9) | 2.6 (2.6) | 2.7 (2.0) | 3.8 (3.5) |
| Refinement | ||||||
| Resolution (Å) | 2.66 | 3.34 | 3.12 | 2.93 | 3.5 | 4.8 |
| No. reflections | 115323 | 66466 | 80395 | 97476 | ||
| Rwork / Rfree | 17.3/22.6 | 17.2/22.7 | 17.0/23.6 | 18.2/23.4 | ||
| No. atoms | ||||||
| Protein | 28027 | 27906 | 27922 | 28051 | ||
| DNA | 788 | 788 | 788 | 788 | ||
| Ligand/ion | 0/8 | 124/8 | 108/8 | 124/8 | ||
| Water | 215 | 0 | 0 | 0 | ||
| B factors | ||||||
| Protein | 57.9 | 107.2 | 63.4 | 35.0 | ||
| DNA | 66.2 | 118.4 | 80.6 | 52.3 | ||
| Ligand/ion | 36.9 | 123.2 | 92.2 | 86.7 | ||
| Water | 51.0 | 76.6 | 40.8 | 16.0 | ||
| r.m.s. deviations | ||||||
| Bond lengths (Å) | 0.020 | 0.015 | 0.015 | 0.019 | ||
| Bond angles (°) | 1.41 | 1.56 | 1.51 | 1.49 | ||
#
A single crystal was used for each structure listed.
*
Values in parentheses are for highest-resolution shell.