Table 1.
Data collection and structure refinement statistics
| PDB Accession IDs | 4O4B | 4O4C | 4O4D | 4O4E | 4O4F |
| EhIP6K1 residues | MBP-32-270 | 20-270 | 27-270 | 27-270 | 27-270 |
| Ligand | Apo | Apo | ATP- Ins(1,4,5)P3 |
ATP-Ins(1,3,4,5,6)P5 | ATP-InsP6 |
| Data collection | |||||
| Space group | P212121 | P21 | I4122 | I4122 | I4122 |
| Cell dimensions a,b, c (Å), β (°) |
117.63 51.98 117.33 |
43.42 128.37 52.53, β=114.3° |
102.74 102.74 111.74 |
103.00 103.00 110.98 | 102.23 102.23 109.49 |
| Resolution (Å)* | 50-1.8 (1.83) | 50-1.9 (1.93) | 50-2.1 (2.14) | 50-1.9 (1.93) | 50-1.7 (1.73) |
| Rsym * | 0.057 (0.457) | 0.078 (0.235) | 0.086 (0.551) | 0.049 (0.527) | 0.053 (0.540) |
| I/σI* | 39.6 (3.1) | 25.0 (3.6) | 29.1 (3.4) | 42.9 (2.6 | 56.7 (2.4) |
| Completeness (%)* | 99.4 (99.4) | 98.6 (93.3) | 99.4 (100.0) | 99.3 (93.9) | 96.4 (71.6) |
| Redundancy * | 5.0 (4.8) | 3.7 (3.0) | 6.7 (6.2) | 8.1 (6.3) | 9.8 (5.2) |
| Refinement | |||||
| Resolution(Å)* | 1.8 (1.84) | 2.2 (2.27) | 2.1 (2.16) | 1.9 (1.95) | 1.7 (1.74) |
| No. reflections | 64104 | 26476 | 16743 | 22265 | 29589 |
| Rwork * | 19.6 (27.7) | 22.9 (24.3) | 17.3 (20.2) | 18.3 (25.4) | 19.1(28.4) |
| Rfree * | 22.1 (34.1) | 28.6 (28.2) | 22.7 (25.2) | 21.9 (29.5) | 22.2(36.2) |
| No. atoms | |||||
| Protein | 5010 | 4039 | 2080 | 2084 | 2075 |
| Ligand/ion | 57 | 65 | 69 | ||
| Solvent | 654 | 328 | 198 | 200 | 200 |
| B-factors (Å2) | |||||
| Protein | 16.8 | 19.8 | 30.1 | 23.8 | 23.7 |
| Ligand/ion | 52.6 | 36.9 | 39.3 | ||
| Solvent | 47.1 | 29.7 | 46.3 | 41.5 | 42.1 |
| R.m.s. deviations | |||||
| Bond length(Å) | 0.006 | 0.007 | 0.012 | 0.011 | 0.01 |
| Bond Angle (°) | 1.10 | 1.18 | 1.71 | 1.73 | 1.83 |
*
The numbers in parentheses are for the highest resolution shell.