Table 1.
Crystallographic data and refinement statistics
| Data collection | |
| Beamline | Diamond I04 |
| Resolution range, Å | 100.0–1.70 (1.74–1.70)* |
| Space group | I222 |
| Cell dimensions | |
| a, b, c, Å | 127.2, 152.5, 163.3 |
| α, β, γ, ° | 90.0, 90.0, 120.0 |
| Wavelength, Å | 0.979 |
| Unique reflections | 172,833 (12,602) |
| Completeness, % | 99.8 (99.3) |
| Rmerge,* % | 4.2 (88.4) |
| I/σI | 18.2 (1.8) |
| Ave. redundancy | 4.9 (4.8) |
| CC1/2† | 0.999 (0.697) |
| Refinement | |
| Resolution range, Å | 100.0–1.70 (1.74–1.70) |
| Number of reflections | 162,840 (11,797) |
| Rwork,‡ % | 17.5 |
| Rfree,§ % | 19.9 |
| rmsd | |
| Bonds, Å | 0.010 |
| Angles, ° | 1.5 |
| Complexes per a.s.u. | 2 |
| Atoms per a.s.u., protein/sugar/water | 9,035/154/1,020 |
| Average B factors, Å2, protein/sugar/water | 33.6/55.9/42.4 |
| Ramachandran plot quality | |
| Most favored region, % | 97.1 |
| Allowed region, % | 2.9 |
Parentheses refer to the relevant outer resolution shell. a.s.u., asymmetric unit.
*
Rmerge = Σhkl Σi|I(hkl;i) − <I(hkl)>|/Σhkl ΣiI(hkl;i), where I(hkl;i) is the intensity of an individual measurement and <I(hkl)> is the average intensity of multiple observations.
†
CC1/2 is defined by Karplus and Diederichs in ref. 58.
‡
Rwork = Σhkl||Fobs| − k|Fcalc||/Σhkl |Fobs|.
§
Rfree is calculated as for Rwork, but using only 5% of the data which were sequestered before refinement.