Table 4.
Refinement statistics.
| Refinement statistics |
|||||
|---|---|---|---|---|---|
| Free | FBP co-crystal | GAP/DHAP co-crystal | G6P co-crystal | F6P co-crystal | |
| PDB code | 2OKG | 3BXF | 3BXE | 3BXG | 3BXH |
| Resolution range (Å) | 34.0–1.65 | 23.64–1.70 | 35.9–1.80 | 49.8–1.80 | 49.8–1.85 |
| (1.69–1.65) | (1.76–1.70) | (1.86–1.80) | (1.86–1.80) | (1.92–1.85) | |
| No. of reflections in working set | 57 112 (4185) | 48 096 (3526) | 47 018 (3185) | 46 520 (2986) | 42 927 (2831) |
| No. of reflections in test set | 3089 (232) | 2570 (190) | 2517 (169) | 2491 (186) | 2284 (169) |
| R-value (%)a | 19.5 (23.1) | 20.0 (27.7) | 17.7 (24.8) | 18.2 (25.2) | 16.1 (20.3) |
| Rfree value (%)b | 23.9 (29.0) | 25.6 (33.1) | 21.5 (32.3) | 23.3 (31.3) | 20.9 (28.4) |
| RMSD bond length (Å) | 0.016 | 0.014 | 0.011 | 0.014 | 0.012 |
| RMSD angle (°) | 1.479 | 1.398 | 1.220 | 1.430 | 1.442 |
| Number of atoms in AU | 4318 | 4509 | 4473 | 4440 | 4604 |
| Protein atoms | 3890 | 3837 | 3842 | 3905 | 3943 |
| Missing residues in chain A | 180–182, 339–340 | 339–340 | 89–92 | 89–92, 340 | 89–92 |
| Missing residues in chain B | 339–340 | 89–93, 339–340 | 339–340 | 339–340 | 339–340 |
| Ligand atoms bound to protein chain A |
— | 20 (FBP) | 10 (DHAP) | 16 (G6P) | 16 (F6P) |
| Ligand atoms bound to protein chain B |
10 (DHAP) | 10 (DHAP) | 10 (DHAP) | 16 (G6P) | 16 (F6P) |
| Water molecules | 472 | 638 | 611 | 487 | 623 |
| Other non-protein atoms | 3 (Cl) | 4 (Cl) | — | — | 6 (SCN) |
| Mean B-value (Å2) | 18.5 | 31.5 | 31.3 | 26.8 | 19.0 |
| Ramachandran plot statistics: number of residues in | |||||
| Favoured regions (%) | 93.4 | 93.2 | 91.9 | 93.2 | 93.2 |
| Allowed regions (%) | 6.6 | 5.8 | 8.1 | 6.8 | 6.8 |
In parentheses are statistics for the highest resolution shell.
a
R-value = ||Fo| − |Fc||/|Fo|, where Fo and Fc are the observed and calculated structure factors respectively.
b
Rfree is equivalent to R-value but is calculated for 5% of the reflections chosen at random and omitted from the refinement process. Cl, chloride ion; SCN, thiocyanate ion.