Table 1.
Data Collection and Refinement Statistics
| HYPE Construct/Cofactor |
|||||
|---|---|---|---|---|---|
| Apo | E234G-APCPP | E234G-ATP | E234G-ADP | WT-ADP | |
| Synchrotron | Diamond I24 | Diamond I03 | Soleil | home source | ESRF-ID23-1 |
| Strategy | line scan | line scan | standard | standard | standard |
| Resolution (Å) | 2.48A (2.61–2.48) | 2.98 (3.06–2.98) | 2.7 (2.84–2.7) | 2.54 (2.65–2.54) | 2.98 (3.25–2.98) |
| Rmrg | 0.088 (0.854) | 0.159 (0.496) | 0.084 (0.57) | 0.12 (0.814) | 0.197 (0.41) |
| Mn (I/sd) | 6.1 (1.0) | 4.4 (1.7) | 7.1 (1.7) | 6.5 (0.9) | 11.8 (5.3) |
| Comp (%) | 97.7 (97.7) | 94.7 (94.7) | 98.1 (92.2) | 98.7 (98.7) | 84.0 (43.5) |
| Mult | 3.1 (3.0) | 3.5 (3.1) | 3.0 (3.0) | 3.2 (2.5) | 14.0 (7.2) |
| CC_Imean | 0.994 (0.701) | 0.981 (0.843) | 0.991 (0.815) | 0.994 (0.546) | 0.993 (0.718) |
| Spg | P21 | P1 | P21 | P21 | P21212 |
| Mosaicity | 0.18 | 0.34 | 0.17 | 0.94 | 0.2 |
| Cell (°) | 71.19, 76.81, 93.19 | 77.1, 83.75, 130.02 | 71.25, 76.11, 92.2 | 71.04, 76.01, 92.03 | 77.86, 109.08, 131.54 |
| (Å) | 90, 108.05, 90 | 89.92, 89.56, 89.43 | 90.0, 107.28, 90.0 | 90.0, 107.56, 90.01 | 90.0, 90.0, 90.0 |
| Wilson B (Å2) | 63.521 | 39.31 | 43.068 | 68.8 | 51.9 |
| PHASER model | 3CUC | ||||
| Refinement | |||||
| No. reflections | 33,248 | 65,073 | 27,626 | 32,508 | 20,620 |
| Rfac/Rfree | 21.24/24.42 | 0.21/0.25 | 0.20/0.26 | 0.21/24 | 0.2/0.26 |
| No. atoms | |||||
| Protein | 5,053 | 20,412 | 5,051 | 5,062 | 5,172 |
| Ligand | 216 | 1,080 | 324 | 225 | 244 |
| Water | 158 | 824 | 198 | 145 | 156 |
| B factors (Å2) | |||||
| Protein | 81.3 | 61.83 | 70.8 | 64.55 | 32.5 |
| Ligand | 101.25 | 72.6 | 69.65 | 21.92 | 38.55 |
| Water | 62.985 | 37.3 | 59.11 | 48.87 | 21.56 |
| Root-mean-square deviations | |||||
| Bond lengths (Å) | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 |
| Bond angles (°) | 1.16 | 1.08 | 1.05 | 1.2 | 1.16 |