Table 2.
Data refinement and statistics for GCase MSCS experiments
| Bound Solvent | Methanol | Phenol |
|---|---|---|
| Data collection | ||
| Space group | P2(1) | P2(1) |
| Cell dimensions a, b, c (Å) | 108.4, 91.5, 152.5 | 113.2, 91.6, 153.2 |
| abg (°) | 90. 110.7, 90 | 90, 111.6, 90 |
| Resolution (Å)* | 20-2.40 (2.49-2.40) | 15-2.30 (2.38-2.30) |
| Rsym | 90(41.6) | 8.6(52.2) |
| I/sI | 16.1(2.6) | 24(2.8) |
| Completeness (%) | 93.2(79.8) | 89.3(95.7) |
| Redundancy | 3.0 | 3.5 |
| Refinement | ||
| Resolution (Å) | 20-2.40 | 15-2.30 |
| No. reflections | 78243 | 109635 |
| Rwork/Rfree* | 22.8/30.6 | 20.9/27.4 |
| No. atoms | ||
| Protein residues | 1988 | 1978 |
| N-acetyl-glucosamine (NAG) | 9 | 4 |
| Sulfate anion (SO42−) | 14 | 9 |
| Glycerol (GOL) | 4 | |
| Water | 432 | 662 |
| MeOH | 5 | |
| Phenol | 5 | |
| B-factors | ||
| Protein | 45.5 | 39.6 |
| NAG | 66.9 | 53.5 |
| SO43− | 82.1 | 74.5 |
| GOL | 52.6 | |
| Water | 39.6 | 43.3 |
| MeOH | 52.4 | |
| Phenol | 77.5 | |
| R.m.s deviations | ||
| Bond lengths (Å) | 0.016 | 0.021 |
| Bond angles (°) | 1.865 | 2.016 |
*
Highest resolution shell is shown in parenthesis. 5% of reflections were selected for Rfree.