TABLE 1.
Data collection and refinement statistics
Values in parentheses refer to the highest resolution shell. Ramachandran plot statistics were determined with PROCHECK (29). NA means not applicable.
| E176Q apo-structure | (NH4)3IrCl6 derivative | Laminaripentaose complex | Laminariheptaose complex | |
|---|---|---|---|---|
| Wavelength | 0.912 Å | 0.873 Å | 1.54 Å | 1.54 Å |
| Resolution | 20.00 to 1.62 Å (1.68 to 1.62 Å) | 25.00 to 2.10 Å (2.15 to 2.10 Å) | 20.00 to 1.85 Å (1.92 to 1.85 Å) | 20.00 to 1.90 Å (1.92 to 1.85 Å) |
| Cell dimensions | a = 051.88, b = 064.48, c = 152.04 Å | a = 050.37, b = 070.57, c = 150.91 Å | a = 050.04, b = 070.84, c = 149.15 Å | a = 050.02, b = 070.27, c = 148.91 Å |
| Unique reflections | 65,435 | 31,981 | 46,135 | 42,459 |
| Completeness | 98.2 (96.6) | 99 (100) | 99.7 (100) | 94.7 (97.8) |
| Rsym | 0.054 (0.250) | 0.077 (0.162) | 0.045 (0.293) | 0.043 (0.228) |
| I/σ(I) | 18.4 (4.1) | 21.0 (10.9) | 23.3 (5.5) | 20.2 (5.7) |
| Redundancy | 3.6 (2.9) | 8.2 (8.1) | 5.3 (5.2) | 4.4 (4.2) |
| No. of protein residues | 470 | 436 | 432 | |
| N0. of sugar residues | 000 | 010 | 007 | |
| Solvent molecules | 677 | 313 | 293 | |
| Rwork/Rfree | 0.175/0.217 | 0.186/0.209 | 0.182/0.190 | |
| r.m.s.d. from ideal geometry, bonds | 0.012 Å | 0.012 Å | 0.013 Å | |
| r.m.s.d. from ideal geometry, angles | 1.28° | 1.33° | 1.33° | |
| Wilson B | 28.3 Å2 | 25.6 Å2 | 37.4 Å2 | 38.5 Å2 |
| 〈B〉 overall | 27.9 Å2 | 42.4 Å2 | 41.2 Å2 | |
| 〈B〉 ligand | NA | 44.7 Å2 | 54.1 Å2 | |
| 〈B〉 solvent | 32.1 Å2 | 45.1 Å2 | 44.1 Å2 | |
| Ramachandran plot | ||||
| Most favored | 90.3% | 91.1% | 90.2% | |
| Additionally allowed | 9.5% | 8.9% | 9.8% | |
| Generously allowed | 0.2% | 0.0% | 0.0% | |
| PDB ID | 2W61 | 2W62 | 2W63 |