TABLE 1.
Data collection and refinement statistics for structures of ΔN123-GBD-CD2 in complex with different sugars
| Complex A | Complex B | Complex C | |
|---|---|---|---|
| Soaking | d-Glucose | Isomaltotriose | Gluco-oligosaccharides |
| Observed ligand | d-Glucose | Isomaltosyl residue | Isomaltotriosyl residue |
| Data collection | |||
| Beamline | ID29 | ID23–1 | ID23–1 |
| Wavelength (Å) | 0.9763 | 0.8726 | 0.9763 |
| Unit cell parameters (Å) | a = 67.77 b = 98.98 | a = 68.29 b = 100.10 | a = 68.31 b = 100.14 |
| c = 181.91 | c = 184.43 | c = 186.24 | |
| Space group | P212121 | P212121 | P212121 |
| Molecules per AUa | 1 | 1 | 1 |
| Resolution (Å) | 47.8–2.3 (2.36–2.30) | 44.0–2.2 (2.30–2.18) | 27.2–1.9 (1.95–1.85) |
| No. of unique reflections | 54,661 (3,770) | 66,920 (9,657) | 109,405 (15,715) |
| Completeness (%) | 99.5 (94.2) | 100.0 (100.0) | 99.7 (99.1) |
| Multiplicity | 6.5 (4.6) | 5.4 (5.3) | 3.5 (3.2) |
| Rmeasb/Rmergeb | 0.108 (0.735)b | 0.111 (0.439)c | 0.090 (0.497)c |
| Mean I/σ(I) | 13.7 (2.1)b | 11.0 (3.6)c | 8.7 (2.0)c |
| Overall B factor–Wilson plot (Å2) | 34.2 | 23.8 | 24.7 |
| Refinement | |||
| No. of reflections | 51,888 (2,772)d | 63,475 (3,388)d | 103,857 (5,458)d |
| Rwork (%) | 16.9 | 16.8 | 17.0 |
| Rfree (%) | 22.6 | 22.0 | 21.0 |
| Mean B values (Å2) | 40.0 | 28.0 | 30.0 |
| No of non-H atoms | |||
| Protein | 8,113 | 8,196 | 8,189 |
| Ligands | 127 | 42 | 64 |
| Water molecules | 395 | 715 | 922 |
| R.m.s. deviation from ideal | |||
| Bond lengths (Å) | 0.013 | 0.015 | 0.019 |
| Bond angles (°) | 1.531 | 1.591 | 1.840 |
| Ramachandran plot (%) | |||
| Favored | 95.0 | 96.6 | 96.9 |
| Allowed | 99.8 | 99.9 | 100.0 |
| Outliers | 0.2 | 0.1 | 0.0 |