Table 1.
Data collection and refinement statistics
| ExoS E379A,E381A apo:14-3-3β heterotetramer (PDB 6GN0) | ExoS E379A,E381A apo:14-3-3β heterotrimer (PDB 6GN8) | ExoS E379A,E381A -STO1101:14-3-3β heterotrimer (PDB 6GNJ) | ExoS E379A,E381A -carba-NAD:14-3-3β heterotrimer (PDB 6GNK) | ExoT-STO1101:14-3-3β heterotetramer (PDB 6GNN) | |
|---|---|---|---|---|---|
| Data collection a | |||||
| Beamline | ESRF, ID30A3 | Diamond, i03 | Diamond, i03 | Diamond, i03 | Diamond, i03 |
| Wavelength (Å) | 0.96770 | 0.97624 | 0.97624 | 0.91841 | 0.97625 |
| Space group | P21212 | C2 | C2 | C2 | P21212 |
| Unit cell dimensions (Å,Å,Å,°,°,°) | 165.20, 168.76, 82.64, 90, 90, 90 | 159.91, 59.40, 120.33, 90, 125.79, 90 | 160.40, 59.36, 120.64, 90, 125.84, 90 | 160.98, 56.78, 120.40, 90, 126.46, 90 | 115.38, 60.30, 81.19, 90, 90, 90 |
| Resolution (Å) | 118.1–3.24 (3.29–3.24) | 97.6–2.34 (2.38–2.34) | 50.0–3.24 (3.43–3.24) | 48.4–2.50 (2.65–2.50) | 57.7–3.79 (3.85–3.79) |
| Unique reflections | 37506 (1875) | 39047 (1928) | 14937 (2326) | 30578 (4821) | 6026 (351) |
| R (merge) | 0.510 (2.40) | 0.092 (1.39) | 0.351 (1.73) | 0.070 (1.28) | 0.205 (2.30) |
| Completeness (%) | 99.8 (96.7) | 99.9 (98.9) | 98.7 (95.6) | 99.2 (97.8) | 100 (99.0) |
| Redundancy | 13.3 (14.0) | 6.5 (5.5) | 6.8 (6.7) | 6.0 (5.7) | 12.0 (12.2) |
| <I>/<σI> | 5.0 (1.4) | 10.4 (1.2) | 5.1 (1.0) | 14.2 (1.1) | 7.3 (1.2) |
| CC(1/2) | 0.980 (0.528) | 0.999 (0.621) | 0.988 (0.468) | 0.999 (0.710) | 0.998 (0.515) |
| Refinement | |||||
| Resolution (Å) | 118.1–3.24 (3.33 -3.24) | 97.6–2.34 (2.40-2.34) | 48.9–3.24 (3.50–3.24) | 48.4–2.50 (2.59–2.50) | 53.4–3.79 (4.24–3.79) |
| R-factor (%) | 24.35 | 19.95 | 17.22 | 20.23 | 28.52 |
| Reflections used for R-factor | 35313 | 37003 | 13772 | 29047 | 5621 |
| R-free (%) | 29.44 | 24.77 | 22.17 | 22.76 | 38.49 |
| Reflections used for R-free | 1829 | 1957 | 1037 | 1531 | 314 |
| R.m.s.d. bond length (Å)b | 0.010 | 0.010 | 0.010 | 0.010 | 0.003 |
| R.m.s.d. bond angle (°)b | 1.2 | 1.1 | 1.1 | 1.1 | 0.6 |
| Wilson B-factor (Å2) | 52.61 | 54.93 | 128.40 | 92.00 | 92.59 |
| Mean B-factor (Å2) | 54.42 | 73.18 | 102.91 | 119.02 | 128.08 |
| Ramachandran plot c | |||||
| Most favored (%) | 90.9 | 96.2 | 94.7 | 97.4 | 85.1 |
| Disallowed (%) | 1.6 | 0.6 | 0.6 | 0.3 | 3.4 |