Table 1.
Data collection statistics
Values in parentheses are for the highest-resolution shell.
| Data | WT | SeMet |
WT Gal3 soaking | E208Q Gal3 co-crystal | E208A Gal3 co-crystal | |||
|---|---|---|---|---|---|---|---|---|
| Peak | Edge | Low remote | High remote | |||||
| Space group | P1 | P21 | P21 | P21 | P21 | P212121 | P21 | P3221 |
| Unit-cell parameters | ||||||||
| a, b, c (Å) | 40.5, 66.3, 74.0 | 66.4, 50.5, 75.8 | 50.8, 66.6, 106.4 | 66.1, 50.4, 75.7 | 156.7, 156.7, 147.7 | |||
| α, β, γ (degrees) | 72.0, 84.7, 82.1 | 90.0, 111.9, 90.0 | 90.0, 90.0, 90.0 | 90.0, 111.3, 90.0 | 90.0, 120.0, 90.0 | |||
| Beam line | PF BL-5 | PF BL-6A | PF BL-6A | PF BL-6A | PF BL-6A | PF-AR NW12 | PF-AR NE3 | PF-AR NE3 |
| Detector | ADSC Q315 | ADSC Q4R | ADSC Q210 | ADSC Q270 | ADSC Q270 | |||
| Wavelength (Å) | 0.90646 | 0.97882 | 0.97950 | 0.98300 | 0.96400 | 1.0000 | 1.0000 | 1.0000 |
| Resolution (Å) | 50–1.40(1.45–1.40) | 50.0–1.80 (1.86–1.80) | 50.0–2.00 (2.07–2.00) | 50.0–2.00 (2.07–2.00) | 50.0–2.00 (2.07–2.00) | 100.0–1.50 (1.55–1.50) | 50.0–2.50 (2.54–2.50) | 100.0–2.30 (2.38–2.30) |
| Rsym | 0.054 (0.370) | 0.079 (0.672) | 0.061 (0.307) | 0.060 (0.303) | 0.062 (0.307) | 0.046 (0.109) | 0.143 (0.399) | 0.167 (0.627) |
| Completeness (%) | 95.6 (89.0) | 100.0 (99.9) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 97.5 (94.9) | 96.2 (83.0) | 99.1 (92.0) |
| Multiplicity | 3.8 (3.1) | 14.0 (12.6) | 7.2 (6.9) | 7.2 (6.9) | 7.2 (7.0) | 9.2 (8.9) | 4.4 (3.0) | 9.7 (5.1) |
| Average I/σ(I) | 24.4 (2.8) | 36.6 (4.7) | 30.9 (8.3) | 30.8 (8.2) | 31.3 (8.2) | 48.9 (21.0) | 13.5 (2.7) | 17.9 (2.7) |
| Unique reflections | 136,692 (12,747) | 43,643 (4,353) | 31,744 (3,139) | 31,760 (3,144) | 31,780 (3,146) | 57,278 (5,493) | 16,007 (702) | 92,497 (8,510) |
| Observed reflections | 520,085 | 613,162 | 227,158 | 228,381 | 228,595 | 524,957 | 69,939 | 900,469 |
| Z | 2 | 1 | 1 | 1 | 4 | |||