Table 3.
Data collection and refinement statistics (Molecular Replacement)
| MmaSAHH•NAD•inosine | PfuSAHH•NAD•inosine | PfuSAHH•NAD•inosine (95 °C) | PfuSAHH•NAD•SIH | SacSAHH•NAD•adenosine | MmSAHH•NAD•inosine | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P21 | P42212 | P42212 | P42212 | P1 | I222 |
| Cell dimensions | ||||||
| a, b, c (Å) | 65.8, 328.9, 85.1 | 112.5, 112.5, 122.8 | 111.7, 111.7, 122.1 | 111.7, 111.7, 121.6 | 84.4, 88.4, 138.6 | 98.2, 102.5, 173.4 |
| α, β, γ (°) | 90, 107.2, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 78.9, 74.9, 64.9 | 90, 90, 90 |
| Resolution [Å] |
45.44–2.65 (2.74–2.65) |
48.62–2.28 (2.37–2.28) |
48.31–2.03 (2.11–2.03) |
53.4–2.05 (2.12–2.05) |
46.16–2.50 (2.59–2.50) |
54.9–2.48 (2.56–2.48) |
| Rmerge |
0.1748 (1.075) |
0.1495 (1.191) |
0.2373 (2.425) |
0.1048 (0.9204) |
0.1348 (0.582) |
0.177 (0.97) |
| I/σI |
6.73 (2.13) |
13.51 (1.66) |
15.36 (1.54) |
16.82 (2.70) |
6.67 (2.35) |
7.8 (2.1) |
| Completeness [%] |
97.3 (98.2) |
99.8 (98.8) |
99.7 (97.6) |
99.7 (99.9) |
87.5 (85.9) |
98.8 (99) |
| Redundancy |
3.6 (3.5) |
12.7 (8.3) |
26.8 (26.6) |
12.8 (13.4) |
3.6 (3.6) |
5.7 (5.9) |
| Refinement | ||||||
| Resolution [Å] |
45.44–2.65 (2.74–2.65) |
48.62–2.28 (2.37–2.28) |
48.31–2.03 (2.11–2.03) |
53.4–2.05 (2.12–2.05) |
46.16–2.50 (2.59–2.50) |
54.9–2.48 (2.56–2.48) |
| No. reflections |
141280 (13525) |
36333 (3519) |
50113 (4818) |
48676 (4780) |
105739 (10341) |
31048 (3056) |
| Rwork /Rfree [%] | 18.8/24.3 | 16.1/21.6 | 15.5/20.3 | 17.6/21.9 | 22.9/28.2 | 17.0/21.8 |
| No. atoms | 26322 | 6891 | 7086 | 7147 | 27556 | 7067 |
| Protein | 25440 | 6604 | 6660 | 6706 | 25760 | 6650 |
| Ligand/ion | 608 | 126 | 126 | 88 | 504 | 128 |
| Water | 274 | 161 | 300 | 353 | 1292 | 289 |
| B-factors | 67.14 | 46.77 | 35.81 | 38.41 | 40.96 | 40.98 |
| Protein | 67.59 | 46.98 | 35.67 | 38.16 | 40.23 | 41.16 |
| Ligand/ion | 55.84 | 38.49 | 28.84 | 34.81 | 31.83 | 35.81 |
| Water | 50.24 | 44.84 | 41.95 | 44.11 | 59.02 | 39.23 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.030 | 0.014 | 0.009 | 0.014 | 0.008 | 0.014 |
| Bond angles (°) | 2.33 | 1.81 | 1.48 | 1.84 | 1.69 | 1.86 |
Each structure was solved from a single crystal. Values in parentheses are for highest-resolution shell.