Table S1.
Data collection and refinement statistics (molecular replacement) for crystal structures of mature AUS1 (natural source)
| Data | Active AUS1—CuB:sulfohistidine, ∼1.4:1 | Inactive AUS1, sulfohistidine ∼90% |
| PDB entry | 4Z0Y | 4Z0Z |
| Data collection | ||
| Space group | P212121 | P1211 |
| Cell dimensions | ||
| a, b, c, Å | 88.72, 90.56, 182.59 | 51.53, 183.52, 78.09 |
| α, β, γ, ° | 90.0, 90.0, 90.0 | 90.0, 94.5, 90.0 |
| Resolution, Å | 45.65–1.60 (1.66–1.60)a | 48.10–1.60 (1.66–1.60) |
| Rmerge | 0.108 (0.842) | 0.107 (0.830) |
| I/σI | 11.3 (1.8) | 8.1 (1.6) |
| Number of measured reflections | 1,221,727 (83,125) | 647,241 (66,932) |
| Number of unique reflections | 192,560 (18,419) | 187,078 (18,928) |
| Completeness, % | 99.4 (96.1) | 98.7 (99.9) |
| Redundancy | 6.3 (4.5) | 3.5 (3.5) |
| CC1/2 | 0.998 (0.626) | 0.993 (0.508) |
| Refinement | ||
| Resolution, Å | 45.65–1.60 (1.66–1.60)a | 48.10–1.60 (1.66–1.60) |
| Rwork/Rfree | 0.157/0.194 | 0.165/0.200 |
| Number of atoms | 13,612 | 13,452 |
| Protein | 11,507 | 11,405 |
| Ligand/ion | 38 | 4 |
| Water | 2,067 | 2,043 |
| B factors, Å2 | 20.3 | 21.4 |
| Protein | 18.1 | 19.3 |
| Ligand/ion | 27.2 | 16.5 |
| Water | 32.3 | 33.1 |
| rmsd | ||
| Bond lengths, Å | 0.008 | 0.008 |
| Bond angles, ° | 1.17 | 1.09 |
| CC* | 1.000 (0.878) | 0.998 (0.821) |
| Ramachandran plot | ||
| Most favored, % | 97.2 | 96.7 |
| Allowed, % | 2.8 | 3.3 |
One crystal was used.
a
Values in parentheses are for the highest resolution shell.