Table 2. Details of data collection and structure refinement for GH18A-related crystals.
Values in parentheses are for the outer shell.
| GH18A | GH18A-E217L | GH18A–(GlcNAc)6 | GH18A-E217L–(GlcNAc)6 | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P41212 | P41212 | P41212 | P41212 |
| Wavelength (Å) | 0.97915 | 0.97903 | 0.97930 | 0.97850 |
| a, b, c (Å) | 71.835, 71.835, 193.290 | 72.165, 72.165, 193.031 | 71.781, 71.781, 193.435 | 72.165, 72.165, 193.031 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 44.96–2.30 (2.42–2.30) | 50–2.03 (2.07–2.03) | 50–2.10 (2.14–2.10) | 50–3.10 (3.15–3.10) |
| R sym or R merge | 0.109 (0.248) | 0.076 (0.371) | 0.095 (0.487) | 0.115 (0.444) |
| 〈I/σ(I)〉 | 17.18 (9.45) | 10.6 (7.65) | 9.0 (6.02) | 5.7 (4.04) |
| Completeness (%) | 99.94 (100) | 94.4 (85.0) | 99.9 (100) | 99.9 (100) |
| Multiplicity | 10.6 (12.1) | 14.1 (12.7) | 14.1 (14.4) | 9.9 (9.3) |
| Refinement | ||||
| Resolution (Å) | 2.3 | 2.04 | 2.1 | 3.1 |
| No. of reflections | ||||
| Total | 248482 | 1201224 | 1692705 | 1866296 |
| Unique | 23352 | 35271 | 30323 | 9906 |
| R work/R free | 0.188/0.217 | 0.165/0.190 | 0.168/0.200 | 0.183/0.225 |
| No. of atoms | ||||
| Total | 3533 | 3482 | 3525 | 3202 |
| Protein | 3123 | 3123 | 3137 | 3115 |
| Ligand/ion | 0 | 0 | 86 | 85 |
| Water | 410 | 359 | 302 | 2 |
| B factors (Å2) | 19.27 | 26.25 | 27.55 | 61.79 |
| Protein | 18.66 | 25.32 | 26.37 | 61.67 |
| Ligand | 36.39 | 66.22 | ||
| Water | 23.99 | 34.35 | 37.27 | 58.13 |
| Root-mean-square deviations | ||||
| Bond lengths (Å) | 0.008 | 0.007 | 0.010 | 0.09 |
| Bond angles (°) | 1.109 | 0.987 | 1.368 | 1.168 |
| Ramachandran plot | ||||
| Most favoured (%) | 91.7 | 92.2 | 92.6 | 89.6 |
| Additionally allowed (%) | 8.3 | 7.8 | 7.4 | 10.4 |
| PDB code | 5wup | 5wv8 | 5wv9 | 5wvb |