TABLE 1.
Summarized crystallographic data collection and refinement statistics
| Data collection statistics | Native | Native-Mg2+ | Mg2+-WO42− | Mg2+-VO3−-Neu5Ac |
|---|---|---|---|---|
| Resolution (last shell) (Å) | 50.00-2.13 (2.21-2.13) | 50.00-1.10 (1.14-1.10) | 50.00-1.85 (1.92-1.85) | 50.00-1.63 (1.69-1.63) |
| X-ray source | CuKα | Synchrotron | CuKα | CuKα |
| Wavelength (Å) | 1.5418 | 0.9000 | 1.5418 | 1.5418 |
| Space group | C2221 | P21212 | P21212 | P21212 |
| Cell dimension (Å) | a = 112.01, b = 118.46, c = 116.35 | a = 81.24, b = 107.48, c = 75.09 | a = 82.13, b = 107.32, c = 75.36 | a = 81.96, b = 106.66, c = 74.90 |
| Reflections observed (unique) | 223,065 (43,289) | 7,042,808 (258,326) | 297,997 (57,453) | 974,651 (78,700) |
| Completeness (%) | 99.8 (100) | 97.4 (84.8) | 99.6 (99.8) | 98.4 (91.2) |
| Rmergea (%) | 6.8 (49.4) | 4.7 (29.0) | 6.4 (50.6) | 4.6 (50.8) |
| I/σ (I) | 13.5 (1.9) | 43.5 (3.8) | 15.7 (2.2) | 35.4 (2.4) |
| Redundancy | 5.2 (4.7) | 13.4 (4.2) | 5.2 (4.7) | 12.2 (6.0) |
| Refinement statistics | ||||
| No. of protein/water atoms per asymmetric unit | 5180/1086 | 5180/512 | 5180/482 | |
| No. of other ligands | Acetate, 6; Mg2+, 4; Cl−, 5; PEG, 5; | WO42−, 4; Mg2+, 4; | VO3−, 4; Mg2+, 4; Neu5Ac, 4; | |
| PG4, 1; EDO, 11 | PEG, 4; EDO, 1 | PEG, 6; EDO, 6 | ||
| No. of reflections (work/free) | 489,603/24,703 | 108,134/5502 | 155,655/7786 | |
| Rwork/Rfree (%) | 12.8/14.1 | 17.6/21.8 | 17.4/20.7 | |
| Resolution (Å) | 28.8-1.10 | 21.9-1.85 | 49.0-1.63 | |
| Average B-factor (Å2) | ||||
| Protein | 14.8 | 25.6 | 30.8 | |
| Ligands | Acetate/Mg2+/Cl−, 15.3/10.4/12.5 | WO42−/Mg2+, 32.8/23.7 | VO3−,/Mg2+/Neu5Ac 28.3/29.8/40.3 | |
| Water | 29.2 | 41.4 | 41.5 | |
| Root mean square deviation | ||||
| Bond length (Å) | 0.008 | 0.011 | 0.007 | |
| Bond angle (°) | 1.1 | 1.2 | 1.1 |
a
Rmerge = ∑hkl ∑i|Ihkl,i - <Ihkl> I|/∑hkl ∑i|Ihkl,i|, where <Ihkl> is the mean intensity of the multiple Ihkl,i observations for symmetry-related reflections.