Table 1.
X-Ray Data Processing and Refinement Statistics
| 3.3-Å Dataset | 3.8-Å Dataset (PDB: 3LOH) | |
|---|---|---|
| X-Ray Data Processing | ||
| Space group | C2221 | C2221 |
| Unit cell a, b, c (Å) | 121.87, 321.25, 199.40 | 123.03, 318.65, 204.64 |
| Resolution (Å) | 35.0–3.3 (3.4–3.3)a | 30.6–3.8 (3.9–3.8) |
| No. of reflections | 57,953 (4,329) | 39,268 (2,634) |
| Multiplicity | 7.0 (3.6) | 5.5 (5.4) |
| <I/σ(I)> | 11.39 (0.78) | 11.0 (0.96) |
| CC1/2 | 0.997 (0.243) | |
| Rmerge | 0.145 (1.62) | 0.142 (1.71) |
| Completeness (%) | 97.9 (86.6) | 98.8 (93.4) |
| Refinement | PDB: 4ZXB | Model S1 | 3LOH (As Originally Reported) |
Revision of 3LOH Based on 4ZXB |
Extended Model of 3LOH Based on Model S1 |
|---|---|---|---|---|---|
| No. of reflections | 57,926 | 57,926 | 39,268 | 39,649 | 39,649 |
| Rxpctwork/Rxpctfreeb | 0.205/0.237 | 0.207/0.245 | NA | 0.212/0.256 | 0.195/0.247 |
| Rwork/Rfree | 0.221/0.256 | 0.220/0.263 | 0.225/0.285 | 0.222/0.272 | 0.204/0.260 |
| No. of protein atoms/glycan atoms | 12,604/317 | 13,960/1,492 | 13,090/NAc | 12,815/78 | 13,633/1,358 |
| <B> protein/<B> glycan (Å2) | 133/171 | 131/227 | 185/NA | 164/170 | 164/259 |
| σbonds (Å)/σangles (°) | 0.010/1.3 | 0.010/1.4 | 0.012/1.7 | 0.010/1.4 | 0.010/1.4 |
| Ramachandran plot (%)d | 92.5/5.3/1.7 | 90.1/6.2/3.7 | 70.1/14.6/15.3 | 92.3/4.7/3.0 | 89.9/6.1/4.0 |
a
Numbers in parentheses refer to the outer shell.
b
Rxpct: expectation value of the crystallographic R factor (Blanc et al., 2004) as reported by autoBUSTER (Bricogne et al., 2011). Free set is 5% of all reflections.
c
NA, not applicable.
d
Preferred/allowed/outliers, calculated using Coot (Emsley and Cowtan, 2004).