Table 2.
Data collection and refinement statistics for the PhyAsrC252S·Ins(1,3,4,5)P4, PhyAsrC252S·Ins(1,4,5)P3, and PhyAmmC250S/C548S·Ins(1,3,4,5)P4 structures
Values in parentheses are for the highest resolution shell.
| PhyAsrC252S·Ins(1,3,4,5)P4 | PhyAsrC252S·Ins(1,4,5)P3 | PhyAmmC250S/C548S·Ins(1,3,4,5)P4 | |
|---|---|---|---|
| PDB code | 4WTY | 4WU2 | 4WU3 |
| Data collection | |||
| Space group | P21 | P21 | P1 |
| a, b, c (Å) | 45.8, 138.2, 80.6 | 46.0, 137.7, 80.0 | 73.9, 86.7, 124.2 |
| α, β, γ (°) | 90.0, 102.3, 90.0 | 90.0, 102.4, 90.0 | 107.3, 91.7, 90.0 |
| Wavelength (Å) | 0.97934 | 0.97934 | 0.97934 |
| Resolution (Å) | 43.0–2.10 | 44.9–2.15 | 44.5–2.20 |
| (2.16–2.10) | (2.21–2.15) | (2.24–2.20) | |
| Observed reflections | 214,850 | 175,251 | 323,812 |
| Unique reflections | 57,016 | 52,695 | 146,418 |
| Completeness (%) | 100 (100) | 99.9 (100) | 98.1 (96.6) |
| Redundancy | 3.8 (3.7) | 3.3 (3.3) | 2.2 (2.2) |
| Rmerge (%) | 13.5 (48.1) | 12.8 (52.3) | 8.0 (16.0) |
| I/σI | 6.2 (2.3) | 6.1 (1.9) | 7.2 (4.3) |
| Refinement statistics | |||
| No. reflections work set | 55,187 | 50,541 | 144,299 |
| No. reflections test set | 1,797 | 2,154 | 2,118 |
| Rwork/Rfree (%) | 15.7/17.5 | 19.7/21.9 | 19.0/21.3 |
| Asymmetric unit | Dimer | Dimer | Dimer of dimers |
| Protein atoms | 5,057 | 5,096 | 19,188 |
| Solvent atoms | 663 | 484 | 2,262 |
| Ligand atoms | 93 | 83 | 270 |
| Wilson B (Å2) | 27.51 | 31.04 | 19.52 |
| Average B protein (Å2) | 26.2 | 30.5 | 18.4 |
| Average B solvent (Å2) | 35.3 | 35.3 | 27.4 |
| Average B ligand (Å2) | 42.4 | 35.3 | 39.4 |
| r.m.s.d. bonds (Å) | 0.005 | 0.008 | 0.007 |
| r.m.s.d. angle (°) | 1.067 | 1.153 | 1.106 |
| Ramachandran distribution | |||
| Preferred (%) | 97.04 | 95.9 | 96.28 |
| Allowed (%) | 2.46 | 3.44 | 2.69 |
| Outliers (%) | 0.49 | 0.66 | 1.03 |