TABLE 2.
Data collection and crystallographic refinement statistics
| β-Gal |
||||||
|---|---|---|---|---|---|---|
| WT | WT | WT | WT | I51T | I51T | |
| PC compound | NOEV | 6S-NBI-DGJ | 6S-NBI-GJ | NBT-DGJ | Galactose | 6S-NBI-DGJ |
| Data collection | ||||||
| X-ray source | PF-BL17A | PF-BL17A | PF-AR NE3A | PF-AR NE3A | PF-AR NE3A | PF-AR NE3A |
| Wavelength (Å) | 0.98000 | 0.98000 | 1.00000 | 1.00000 | 1.00000 | 1.00000 |
| Resolution range (Å) | 50–2.1 (2.14–2.10) | 50–2.2 (2.24–2.20) | 50–2.0 (2.03–2.00) | 50–2.3 (2.34–2.30) | 50–2.2 (2.19–2.15) | 50–2.3 (2.34–2.30) |
| Space group | P21 | P21 | P21 | P21 | P21 | P21 |
| Unit cell parameters | ||||||
| a (Å) | 94.8 | 95.0 | 95.0 | 95.1 | 95.0 | 95.0 |
| b (Å) | 115.6 | 116.5 | 116.0 | 116.3 | 115.9 | 116.2 |
| c (Å) | 140.3 | 140.4 | 140.6 | 141.8 | 140.3 | 140.7 |
| β (°) | 92.3 | 92.2 | 92.3 | 92.4 | 92.2 | 92.3 |
| No. of observed reflections | 709,280 | 367,282 | 743,452 | 597,215 | 515,585 | 505,251 |
| No. of unique reflections | 172,353 | 139,532 | 199,457 | 133,461 | 160,267 | 134,623 |
| Redundancy | 4.1 (3.8) | 2.6 (2.5) | 3.7 (3.6) | 4.5 (4.5) | 3.2 (3.3) | 3.8 (3.7) |
| Completeness (%) | 98.6 (96.4) | 90.4 (93.7) | 97.5 (96.4) | 98.3 (98.1) | 96.4 (98.6) | 99.1 (100.0) |
| Average I/σ(I) | 16.7 (3.2) | 9.0 (2.0) | 15.8 (2.2) | 13.5 (2.5) | 15.5 (3.5) | 11.5 (2.3) |
| Rmergea | 0.136 (0.602) | 0.148 (0.571) | 0.128 (0.605) | 0.171 (0.763) | 0.154 (0.478) | 0.173 (0.677) |
| Refinement | ||||||
| Resolution range (Å) | 47.4–2.1 | 43.4–2.2 | 25.9–2.0 | 26.0–2.3 | 27.3–2.2 | 25.3–2.3 |
| Protein residues | 2,415 | 2,416 | 2,416 | 2,416 | 2,416 | 2,416 |
| No. of atoms | 19,291 | 19,302 | 19,305 | 19,243 | 19,280 | 19,263 |
| Ligand | 80 | 68 | 72 | 72 | 48 | 68 |
| N-Acetylglucosamine | 224 | 224 | 224 | 224 | 224 | 224 |
| Water molecules | 1,513 | 1,248 | 1,596 | 1,093 | 1,429 | 1,241 |
| SO42−/Cl−/EGb | 40/4/32 | 40/4/32 | 40/4/32 | 40/4/32 | 40/4/32 | 40/4/32 |
| Average B factor (Å2) | 22.9 | 21.9 | 28.8 | 32.0 | 28.9 | 29.0 |
| Rworkc /Rfreed (%) | 17.9/22.4 | 17.7/23.0 | 18.6/23.3 | 17.4/24.0 | 19.6/24.2 | 17.9/24.0 |
| Root mean square deviation | ||||||
| Bond length (Å) | 0.012 | 0.013 | 0.014 | 0.016 | 0.014 | 0.016 |
| Bond angles (°) | 1.54 | 1.59 | 1.69 | 1.84 | 1.70 | 1.86 |
| Ramachandran plot (%) | ||||||
| Favored | 96.6 | 96.6 | 97.3 | 96.0 | 96.5 | 96.1 |
| Allowed | 3.4 | 3.3 | 2.6 | 3.8 | 3.4 | 3.8 |
| Disallowed | 0.0 | 0.1 | 0.1 | 0.2 | 0.1 | 0.1 |
Values in parentheses are for the shell with the highest resolution.
a Rmerge(I) = Σ|I − 〈I〉|/ΣI,where I is the diffraction intensity.
b EG indicates ethylene glycole.
c R = Σ|Fo − Fc|/ΣFo, where Fo and Fc are the observed and calculated structure amplitudes, respectively.
d Rfree is an R value for a 5% subset of all reflections, but was not used in the refinement.