Extended Data Table 1:
Crystallization data collection and refinement statistics.
| Data collection | |
|---|---|
| Space group | P1211 |
| Unit cell dimensions | |
| a, b, c (Å) | 80.435, |
| 118.034, | |
| 112.075 | |
| α, β, γ (°) | 90, 93.12, 90 |
| Resolution (Å) | 59–2.68 |
| (2.78–2.68)* | |
| Rsym or Rmerge | 0.0807 (1.47) |
| I/σI | 12.08 (1.12) |
| Completeness (%) | 98.96 (98.97) |
| Redundancy | 3.9 (4.0) |
| Refinement | |
| Resolution (Å) | 59–2.68 |
| (2.78–2.68)* | |
| No. reflections | 58219 (5774) |
| Rwork / Rfree | 0.197/0.228 |
| No. atoms | 13180 |
| Protein | 12782 |
| Ligand/ion | 372 |
| Water | 26 |
| B-factors | 108.85 |
| Protein | 108.05 |
| Ligand/ion | 138.01 |
| Water | 82.32 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.003 |
| Bond angles (°) | 0.60 |
*
Values in parentheses are for highest-resolution shell.
Data processing was done using HKL2000 25. Molecular replacement and model refinement were done using PHENIX and CCP4 26,27. Model building was done using COOT 28. Structural figures were made using PYMOL (The PyMOL Molecular Graphics System, Version 2.0 Schrödinger, LLC.).
26 crystals were used for X-ray data collection. Each crystal resulted in one set of X-ray data. The best dataset (as judged by data statistics) was used for structure determination and refinement.