Table 1.
X-ray data collection and refinement statistics.
| NagHCBM32-2 | Selenium derivative | glcNAcβ1-2mannose | glcNAcβ1-3galNAc | |
|---|---|---|---|---|
| Data collection statistics | ||||
| Space Group | P212121 | P212121 | P3121 | P3121 |
| Unit Cell (α, β, γ)(Å) | 56.1, 61.5, 83.0 | 56.3, 61.9, 83.0 | 91.3, 91.3, 132.7 | 91.2, 91.2, 132.6 |
| Asymmetric Unit Contents |
2 molecules | 2 molecules | 4 molecules | 4 molecules |
| Resolution Range | 49.39-1.60 (1.64-1.60) | 20.00-1.45 (1.49-1.45) | 39.52-2.03 (2.10-2.03) | 20.00-2.00 (2.05-2.00) |
| R-merge (%) | 3.9 (25.6) | 5.7 (37.5) | 9.4 (33.9) | 9.9 (30.3) |
| Completeness (%) | 93.8 (86.9) | 99.1 (99.9) | 99.7 (100.0) | 98.6 (99.9) |
| I/σI | 19.2 (3.9) | 15.7 (3.2) | 11.6 (5.1) | 10.4 (4.6) |
| Redundancy | 3.5 (2.7) | 7.1 (4.2) | 7.0 (7.2) | 7.0 (6.7) |
| Total Reflections | 125786 | 773883 | 291472 | 299940 |
| Unique Reflections | 36193 | 109314 | 41797 | 43009 |
| Refinment statistics | ||||
| R-Value (%) | 17.5 | 20.1 | 19.4 | 16.9 |
| R-free Value (%) | 21.1 | 24.4 | 26.0 | 21.3 |
| Model stereochemistry | ||||
| bond lengths (Å) | 0.015 | 0.010 | 0.010 | 0.015 |
| bond angles (deg.) | 1.469 | 1.243 | 1.299 | 1.508 |
| chiral centres (Å3) | 0.107 | 0.094 | 0.079 | 0.111 |
| Average B-factors (Å2) | ||||
| Overall | 18.19 | 17.79 | 27.93 | 19.44 |
| Protein | 14.71 (A); 16.92 (B); | 14.28 (A); 16.61 (B) | 32.68 (A); 24.39 (B); 24.48 (C); 27.80 (D) | 21.19 (A); 17.18 (B); 17.07 (C); 17.41 (D) |
| Water molecules | 29.55 | 28.50 | 32.44 | 26.73 |
| Ligands | 13.48 (Ca); 14.79(Na); 12.55 (BTB) | 13.53 (Ca); 16.51 (Na); 11.53 (BTB) | 45.53 (A); 34.36 (B); 26.00 (C); 34.73 (D); 24.40 (Ca) | 30.74 (A); 23.39 (B); 16.41 (C); 24.65 (D); 16.5 (Ca); 32.2 (ACT) |
| Number of Atoms | ||||
| Total | 2720 | 2739 | 5092 | 5331 |
| Protein atoms | 1121 (A); 1106 (B) | 1127 (A); 1095 (B); | 1100 (A); 1161 (B); 1117 (C); 1128 (D); | 1100 (A); 1153 (B); 1109 (C); 1136 (D) |
| Waters | 475 | 499 | 478 | 704 |
| Ligand atoms | 2 (Ca); 2 (Na); 14 (BTB) | 2 (Ca); 2 (Na) 14 (BTB) | 26 (A); 26 (B); 26 (C); 26 (D); 4 (Ca) | 30 (A); 34 (B); 34 (C); 34 (D); 4 (Ca); 3 (ACT) |
| Ramachandran statistics | ||||
| Most favored | 88.0 | 88.8 | 88.2 | 89.3 |
| Additional allowed | 12.0 | 11.2 | 11.8 | 10.7 |
| Disallowed | 0 | 0 | 0 | 0 |
| PDB code | 2w1q | 2w1s | 2wdb | 2w1u |