Table 1.
X-ray data collection and refinement statistics
|
AthDHAD–AA (PDB 9JPI) |
AstD (PDB 9IX7) |
AthDHAD–V496W (PDB 8IKZ) |
AthDHAD–V497F (PDB 8IMU) |
AthDHAD–I177F (PDB 9JSQ) |
AthDHAD–V178W (PDB 8HS0) |
|
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P42212 | P212121 | P42212 | P41212 | P42212 | P42212 |
| Cell dimensions | ||||||
| a, b, c (Å) | 135.8, 135.8, 66.64 | 56.61, 66.27, 268.9 | 135.6, 135.6, 66.74 | 135.1, 135.1, 136.4 | 135.5, 135.5, 66.18 | 135.9 135.9 66.38 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 47.58–2.00 (2.07–2.00) a |
50–2.30 (2.34–2.30) a |
47.53–1.75 (1.78–1.75) a |
48.00–1.93 (1.96–1.93) |
47.59–2.45 (2.55–2.45) a |
45.31–1.42 (1.44–1.42) |
| Rsym or Rmerge | 0.145 (1.007) | 0.185 (1.040) | 0.068 (0.788) | 0.108 (1.473) | 0.104 (0.792) | 0.075 (1.341) |
| I / σI | 8.62 (2) | 10.9 (1.9) | 14.3(1.9) | 13.6 (2.0) | 9.4 (1.9) | 18.0 (2.0) |
| Completeness (%) | 100.0 (100.0) | 99.9 (100.0) | 98.9 (99.8) | 100.0 (99.9) | 96.7 (98.8) | 100.0 (100.0) |
| Redundancy | 7.5 (7.2) | 7.3 (6.8) | 6.6 (6.4) | 13.2 (13.4) | 4.8 (5.0) | 12.7 (10.0) |
| Refinement | ||||||
| Resolution (Å) | 47.57–2.00 (2.07–2.00) |
44.83 – 2.28 (2.37–2.28) |
37.60–1.75 (1.81–1.75) |
48.00–1.87 (1.99–1.93) |
38.94–2.45 (2.53– 2.45) |
42.98–1.42 (1.47–1.42) |
| No. reflections | 42,627 (4,175) | 45,340 (3,597) | 62,159 (6,182) | 94,685 (9,326) | 22,491 (2,265) | 116,775 (11,530) |
| Rwork / Rfree | 0.1809/0.2135 | 0.2007/0.2317 | 0.1785/0.2113 | 0.1816/0.2078 | 0.1904/0.2295 | 0.1811/ 0.1967 |
| No. atoms | 4,566 | 7,293 | 4,671 | 8,582 | 4,163 | 4,726 |
| Protein | 4,250 | 6,922 | 4,268 | 7,960 | 4,083 | 4,286 |
| Ligand/ion | 48 | 0 | 16 | 28 | 4 | 11 |
| Water | 268 | 371 | 387 | 594 | 18 | 429 |
| B-factors | 35.53 | 38.31 | 19.66 | 33.36 | 54.66 | 27.41 |
| Protein | 35.24 | 38.19 | 18.40 | 32.84 | 54.68 | 26.50 |
| Ligand/ion | 47.63 | 21.36 | 44.27 | 83.49 | 30.17 | |
| Water | 37.96 | 40.47 | 30.59 | 39.86 | 43.6 | 36.41 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.008 | 0.002 | 0.007 | 0.008 | 0.002 | 0.006 |
| Bond angles (°) | 0.93 | 0.64 | 1.02 | 1.04 | 0.55 | 1.10 |
a
Values in parentheses are for highest-resolution shell.