| . | ATL1 1-439 . | ATL1 1-439 . | ATL3 1-334 . |
|---|---|---|---|
| . | SeMet single anomalous diffraction . | Native refinement . | Molecular replacement (PDB accession no. 5VGR) . |
| Data collection | |||
| X-ray source | CHESS A1 | CHESS A1 | CHESS F1 |
| X-ray wavelength (Å) | 0.9767 | 0.9767 | 0. 9770 |
| Space group | I222 | I222 | P212121 |
| Unit cell parameters | |||
| a, b, c (Å) | 54.0, 139.4, 200.6 | 54.2, 138.9, 202.2 | 44.5, 88.0, 168.8 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution range (Å) | 50.00–3.50 (3.59–3.50) | 45.16–2.20 (2.32–2.20) | 50.00–2.10 (2.15–2.10) |
| No. of reflections | |||
| Total | 165,958 (12,547) | 350,545 (51,572) | 317,439 (23,823) |
| Unique | 18,450 (1,375) | 39,278 (5,640) | 39,632 (2,864) |
| Completeness (%) | 99.9 (100.0) | 100.0 (100.0) | 99.9 (100.0) |
| Multiplicity | 9.0 (9.1) | 8.9 (9.1) | 8.0 (8.3) |
| I/σ(I) | 12.6 (11.8) | 16.2 (3.2) | 14.7 (1.5) |
| Rmeas (%) | 34.8 (36.1) | 7.8 (73.5) | 10.5 (151.7) |
| CC1/2 (%) | 97.2 (96.9) | 99.8 (90.2) | 99.9 (66.5) |
| Anomalous correlation (%) | 43 (18) | - | - |
| Refinement | |||
| Rwork / Rfree (%) | - | 20.1 / 23.7 | 17.9 / 23.1 |
| RMS deviations | |||
| Bond length (Å) | - | 0.007 | 0.008 |
| Bond angle (°) | - | 0.905 | 0.913 |
| No. of atoms | |||
| Protein | - | 3283 | 4785 |
| Ligands | - | 29 | 58 |
| Water | - | 85 | 240 |
| Average B-factors (Å2) | |||
| Total | - | 67.2 | 53.0 |
| Protein | - | 67.4 | 53.4 |
| Ligands | - | 65.5 | 34.8 |
| Waters | 60.3 | 49.6 | |
| Ramachandran (%) | |||
| Favored | - | 95.6 | 97.5 |
| Outliers | - | 0.0 | 0.0 |
| PDB accession no. | - | 6XJN | 6XJO |
| . | ATL1 1-439 . | ATL1 1-439 . | ATL3 1-334 . |
|---|---|---|---|
| . | SeMet single anomalous diffraction . | Native refinement . | Molecular replacement (PDB accession no. 5VGR) . |
| Data collection | |||
| X-ray source | CHESS A1 | CHESS A1 | CHESS F1 |
| X-ray wavelength (Å) | 0.9767 | 0.9767 | 0. 9770 |
| Space group | I222 | I222 | P212121 |
| Unit cell parameters | |||
| a, b, c (Å) | 54.0, 139.4, 200.6 | 54.2, 138.9, 202.2 | 44.5, 88.0, 168.8 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution range (Å) | 50.00–3.50 (3.59–3.50) | 45.16–2.20 (2.32–2.20) | 50.00–2.10 (2.15–2.10) |
| No. of reflections | |||
| Total | 165,958 (12,547) | 350,545 (51,572) | 317,439 (23,823) |
| Unique | 18,450 (1,375) | 39,278 (5,640) | 39,632 (2,864) |
| Completeness (%) | 99.9 (100.0) | 100.0 (100.0) | 99.9 (100.0) |
| Multiplicity | 9.0 (9.1) | 8.9 (9.1) | 8.0 (8.3) |
| I/σ(I) | 12.6 (11.8) | 16.2 (3.2) | 14.7 (1.5) |
| Rmeas (%) | 34.8 (36.1) | 7.8 (73.5) | 10.5 (151.7) |
| CC1/2 (%) | 97.2 (96.9) | 99.8 (90.2) | 99.9 (66.5) |
| Anomalous correlation (%) | 43 (18) | - | - |
| Refinement | |||
| Rwork / Rfree (%) | - | 20.1 / 23.7 | 17.9 / 23.1 |
| RMS deviations | |||
| Bond length (Å) | - | 0.007 | 0.008 |
| Bond angle (°) | - | 0.905 | 0.913 |
| No. of atoms | |||
| Protein | - | 3283 | 4785 |
| Ligands | - | 29 | 58 |
| Water | - | 85 | 240 |
| Average B-factors (Å2) | |||
| Total | - | 67.2 | 53.0 |
| Protein | - | 67.4 | 53.4 |
| Ligands | - | 65.5 | 34.8 |
| Waters | 60.3 | 49.6 | |
| Ramachandran (%) | |||
| Favored | - | 95.6 | 97.5 |
| Outliers | - | 0.0 | 0.0 |
| PDB accession no. | - | 6XJN | 6XJO |
Values in parentheses represent the highest resolution bin.