Table 1.
Data collection, phasing and refinement statistics
| ATP | ADP1 | AMPPNP | LuAc-12 | LuAc-2 | Na2WO4 | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P21 | P21 | P21 | P21 | P21 | P21 |
| Cell dimensions | ||||||
| a, b, c (Å) | 175.3, 117.9,202.8 | 174.9, 119.2, 194.0 | 175.6, 118.1, 201.0 | 175.8, 118.2,202.7 | 174.9, 118.3, 204.0 | 175.9, 118.1, 199.8 |
| α, β, γ (°) | 90, 90.2, 90 | 90.0, 90.2, 90.0 | 90.0, 90.3, 90.0 | 90.0, 90.9, 90.0 | 90.0, 90.6, 90.0 | 90.0, 91.1, 90.0 |
| Resolution (Å) | 87.7 (3.3) | 49.2 (3.4) | 80.3 (3.6) | 49.1 (3.7) | 66.2 (3.5) | 81.1 (3.9) |
| Rsym or Rmerge | 8.6 (101.5) | 12.1 (187.5) | 10.2 (68.8) | 15.4 (175.6) | 8.4 (82.1) | 10.8 (107.7) |
| I / σI | 10.1 (1.7) | 19.4 (2.6) | 7.6 (2.2) | 9.4 (2.0) | 6.5 (1.4) | 9.0 (2.1) |
| Completeness (%) | 96.1 (86.5) | 99.9 (100.0) | 99.2 (97.5) | 99.9 (99.7) | 98.1 (94.7) | 99.9 (99.9) |
| Redundancy | 5.5 (5.2) | 21.8 (21.8) | 5.1 (4.6) | 9.9 (8.1) | 3.2 (3.0) | 7.4 (7.5) |
| Refinement | ||||||
| Resolution (Å) | 50.0 - 3.3 | 49.3 - 3.4 | 50.0 - 3.6 | 49.1 – 3.7 | ||
| No. reflections | 113780 | 104357 | 90155 | 84466 | ||
| Rwork / Rfree | 23.9/30.5 | 24.1/30.3 | 24.1/30.2 | 23.1/28.9 | ||
| No. atoms | 41628 | 41679 | 41642 | 41590 | ||
| Protein | 41490 | 41497 | 41469 | 41496 | ||
| Ligand/ion | 138 | 182 | 146 | 94 | ||
| Water | - | - | - | - | ||
| B-factors | ||||||
| Protein | 164.1 | 184.7 | 176.5 | 192.2 | ||
| Ligand/ion | 119.2 | 154.8 | 145.7 | 159.5 | ||
| Water | - | - | - | |||
| R.m.s deviations | ||||||
| Bond lengths (Å) | 0.011 | 0.010 | 0.010 | 0.010 | ||
| Bond angles (°) | 1.61 | 1.56 | 1.49 | 1.51 |
1
four crystals,
2
two crystals.
*
Values in parentheses are for highest-resolution shell.