TABLE 1.
Data collection and refinement statistics
| Parameter | Value(s)a for: |
||
|---|---|---|---|
| SeMetb derivative | Native enzyme | GDP-mannose complex | |
| Data collection statistics | |||
| Wavelength (Å)/beamline | 0.9794/23ID | 1.03/23ID | 0.98/23ID |
| Space group | C2221 | C2221 | C2221 |
| Unit cell dimensions (Å) | |||
| a | 152.72 | 153.62 | 154.25 |
| b | 247.38 | 246.94 | 243.19 |
| c | 67.36 | 67.17 | 67.40 |
| No. of molecules in asymmetric unit | 2 | 2 | 2 |
| Resolution range (Å) | 50.0-3.0 (3.11-3.00) | 50.0-2.3 (2.38-2.30) | 50.0-2.7 (2.84-2.74) |
| Rsym (%) | 12.3 (54.8) | 7.4 (49.1) | 9.1 (56.6) |
| I/σ〈I〉 | 31.6 (7.7) | 27.1 (4.2) | 19.1 (2.3) |
| Completeness (%) | 99.2 (99.9) | 99.8 (99.6) | 98.4 (86.7) |
| No. of unique reflections | 26,599 | 56,045 | 33,711 |
| Refinement statistics | |||
| Rcryst (%) | 23.5 | 25.9 | |
| Rfree (%) | 26.8 | 29.0 | |
| RMSD | |||
| Bond length (Å) | 0.016 | 0.007 | |
| Bond angle (°) | 1.78 | 1.06 | |
| No. of: | |||
| Atoms in protein | 6,204 | 6,204 | |
| GDP-mannose molecules | 0 | 2 | |
| Water molecules | 107 | 9 | |
| Average B factor (Å2) | |||
| Protein | 62.2 | 91.4 | |
| Molecule A: domain N, C | 42.3, 48.5 | 67.2, 76.7 | |
| Molecule B: domain N, C | 107.0, 51.59 | 151.4, 74.4 | |
| GDP-mannose | 94.2 | ||
| Water | 52.0 | 46.9 | |
a
The values in parentheses represent the highest-resolution shell.
b
SeMet, selenomethionine.