Extended Data Table 1.
Crystallographic and structure refinement statistics
| Dataset 1 | Dataset 2 | |
|---|---|---|
| Data collection | APS-IDE | APS-IDC |
| Space group | P21 | C2 |
| Cell dimensions a, b, c (Å) | 181.6, 108.5, 182.5 | 207.5, 120.5, 231.3 |
| Cell angles α, β, γ (°) | 90.0, 111.4, 90.0 | 90.0, 102.8, 90.0 |
| Wavelength (Å) | 0.98 | 1.5 |
| Resolution (Å)* | 50-3.58 (3.68-3.58)# | 50-5.95 (6.31-5.95) |
| Completeness* | 97.5 (97.9) | 97.0 (96.3) |
| Multiplicity* | 5.0 (3.9) | 3.5 (3.5) |
| I/σI* | 7.64 (1.91) | 9.85 (0.94) |
| Rmeas (%)* | 10.0 (58.8) | 8.0 (164.3) |
| CC1/2 (%)* | 99.6 (14.6) | 99.8 (50.6) |
| Anisotropy (Å: a*/b*/c*)# | 3.9 / 3.7 / 3.4 | |
| Refinement | ||
| Resolution (Å) | 50-3.6 (3.65-3.6) | |
| No. of reflections | 69975 | |
| Rwork/Rfree (%) | 29.2(35.1)/31.8 (40.1) | |
| No. of atoms total | 20205 | |
| Ligand | 222 | |
| Average B-factor (A2) | ||
| Protein | 124 | |
| Ligand | 119 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | |
| Bond angles (°) | 0.770 | |
| Ramachandran plot | ||
| Favored (%) | 93.9 | |
| Allowed (%) | 6.1 | |
| Disallowed (%) | 0 | |
| Rotamer outliers (%) | 4.4 |
*
Highest resolution shell in parentheses.
#
Estimates of anisotropy calculated using the diffraction anisotropy server (http://services.mbi.ucla.edu/anisoscale/).
†
Rsym is reported.
5% of reflections were used for calculation of Rfree.