Table II.
Crystallographic Statistics
| Crystal Information | VcNagZΔSCN-butyryl-PUGNAc | VcNagZΔSCN-valeryl-PUGNAc | BtGH84 N-butyryl-PUGNAc |
|---|---|---|---|
| Space group | P212121 | P212121 | C2 |
| Solvent content (%) | 48 | 48 | 51 |
| Data Collection (values in parentheses refer to the high-resolution shell) | |||
| Unit cell dimensions (Å) | a = 47.778 b = 86.021 c = 86.217 | a = 47.980 b = 86.439 c = 86.440 | a = 186.880 b = 52.540 c = 82.100 |
| α = β = γ = 90° | α = β = γ = 90° | α = 90 β = 98.34 γ = 90 | |
| Wavelength (Å) | 1.54 | 1.54 | 0.98 |
| Resolution range (Å) | 38.55–2.30 | 32.11–2.40 | 57.07–2.30 |
| High-resolution shell (Å) | 2.42–2.30 | 2.53–2.40 | 2.42–2.30 |
| Total observations | 54168 (5254) | 43120 (6219) | 142592 (21101) |
| Unique reflections | 16304 (2226) | 14516 (2099) | 35434 (5126) |
| (I/σ) | 9.8 (2.6) | 11.6 (2.2) | 13.2 (2.6) |
| Completeness (%) | 99.3 (95.4) | 99.5 (100) | 100 (100) |
| R merge | 0.087 (0.348) | 0.100 (0.49) | 0.093 (0.53) |
| Multiplicity | 3.3 (2.4) | 3.0 (3.0) | 4.0 (4.1) |
| Refinement | |||
| R work | 0.18 | 0.21 | 0.20 |
| R free | 0.24 | 0.27 | 0.24 |
| Number of atoms | |||
| Protein | 2499 | 2512 | 4703 |
| Heterogen | 39 | 30 | 27 |
| Water | 175 | 126 | 194 |
| Average B (Å2) | 25 | 28 | 32 |
| RMSD from ideal geometry | |||
| Bond lengths (Å) | 0.01 | 0.01 | 0.01 |
| Bond angles (deg.) | 1.28 | 1.31 | 1.37 |
| Ramachandran plot | |||
| Most favored (%) | 90.2 | 88.8 | 95.8 |
| Additionally allowed | 9.8 | 11.2 | 4.2 |