Table 1.
Crystallographic data and refinement statistics
| Native | Zn2+ anomalous | |
|---|---|---|
| Data collection statistics | ||
| X-ray source | CuKα | ESRF ID29 |
| Temperature | 100 K | 100 K |
| Space group | P32 2 1 | P32 2 1 |
| Cell dimensions | ||
| a, b, c (Å) | 106.9, 106.9, 70.6 | 106.7, 106.7, 71.4 |
| α, β, γ (degrees) | 90, 90, 120 | 90, 90, 120 |
| Wavelength (Å) | 1.5417 | 1.2814 |
| Resolution (Å) | 53.44–2.15 (2.22–2.15) | 71.40–2.10 (2.16–2.10) |
| Total number of observations | 225,745 (17,407) | 231,995 (15,128) |
| Unique reflections | 25,502 (2171) | 27,730 (2218) |
| Multiplicity | 8.9 (8.0) | 8.4 (6.8) |
| Data completeness | 99.6 (98.7) | 99.9 (99.1) |
| I/σI | 11.1 (1.9) | 17.0 (3.0) |
| Rpim (%) | 4.5 (42.2) | 2.8 (21.7) |
| CC½ | 0.997 (0.624) | 0.998 (0.862) |
| Anomalous completeness (%) | 99.7 (98.2) | |
| Anomalous multiplicity | 4.1 (3.4) | |
| DelAnom CC½ | 0.625 (0.044) | |
| Refinement statistics | ||
| Resolution (Å) | 46.28–2.15 | |
| Unique reflections | 25,479 | |
| Rwork (%)/Rfree (%) | 19.32/23.24 | |
| Non-hydrogen atoms/molecules | ||
| Protein | 2008 | |
| Ethylene glycol | 18 | |
| Water | 121 | |
| Sodium | 1 | |
| Zinc | 2 | |
| Average B-factor (Å2) | ||
| Protein | 59.4 | |
| Ethylene glycol | 67.4 | |
| Zinc | 39.2 | |
| Sodium | 49.12 | |
| Water | 60.9 | |
| RMSD, bond lengths (Å) | 0.006 | |
| RMSD, bond angles (°) | 0.914 | |
| Ramachandran plot | ||
| Favored (%) | 98.47 | |
| Allowed (%) | 1.53 | |
| Outliers (%) | 0.00 |
Values in parentheses indicate the highest-resolution shell.
| (Eq. 1) |
| (Eq. 2) |