Table 2. Structure solution and refinement.
AU, asymmetric unit; GlcNAc, N-acetyl-D-glucosamine.
| CtFDO:free | CtFDO:MAMB | CtFDO:PESB | CtFDO:IPEA | CtFDO:4NC | CtFDO:4NP | CtFDO:ABTS | |
|---|---|---|---|---|---|---|---|
| PDB entry | 6ze2 | 6ze3 | 6ze4 | 6ze5 | 6ze6 | 6ze7 | 7aa2 |
| PDB ligand ID | — | 8G2 | 479 | 4AQ | 4NC | NPO | EBS |
| Molecular-replacement program | MoRDa | MOLREP | MOLREP | — | Phaser | Phaser | Phaser |
| Refinement program | REFMAC5 | REFMAC5 | REFMAC5 | phenix.refine | REFMAC5 | REFMAC5 | REFMAC5 |
| R work | 0.106 | 0.178 | 0.169 | 0.167 | 0.113 | 0.155 | 0.128 |
| R free | 0.137 | 0.255 | 0.203 | 0.202 | 0.147 | 0.182 | 0.172 |
| Reflections used for R free (%) | 2.0 | 5.0 | 5.0 | 4.8 | 2.0 | 5.1 | 5.0 |
| Average B factor (Å2) | 17.4 | 41.3 | 19.6 | 26.5 | 14.3 | 16.0 | 19.1 |
| R.m.s. deviations from ideal | |||||||
| Bond lengths (Å) | 0.013 | 0.010 | 0.010 | 0.011 | 0.014 | 0.012 | 0.013 |
| Angles (°) | 1.825 | 1.738 | 1.658 | 1.127 | 1.839 | 1.776 | 1.751 |
| Ramachandran plot† | |||||||
| Favoured (%) | 96.1 | 94.0 | 95.7 | 95.6 | 96.2 | 96.1 | 96.2 |
| Outliers (%) | 0.0 | 0.3 | 0.2 | 0.2 | 0.0 | 0.2 | 0.0 |
| No. of outliers | 0 | 2 | 2 | 2 | 0 | 3 | 0 |
| No. of protein subunits per AU | 2 | 1 | 2 | 2 | 2 | 2 | 2 |
| Localized ligands in AU (occupancy) | — | 1 MAMB (1.0) | 2 PESB (0.9) | 3 IPEA (1.0) | 4 4NC (0.7-0.8) | 3 4NP (0.8) | 2 ABTS (0.6–0.9) |
| No. of localized water molecules | 1664 | 310 | 1611 | 1272 | 1884 | 1489 | 1653 |
| No. of other localized moieties | |||||||
| FAD | 2 | 1 | 2 | 2 | 2 | 2 | 2 |
| GlcNAc | 11 | 6 | 12 | 10 | 13 | 10 | 13 |
| Mannose | — | — | 1 | — | — | — | — |
| Formic acid | 2 | 1 | 4 | 4 | 4 | 8 | 2 |
| Mg2+ | 1 | 1 | 1 | 2 | 3 | 5 | 3 |
| Na+ | — | 1 | 2 | — | 1 | 1 | — |
| Cl− | — | — | — | — | 1 | 1 | 1 |
| Tetraethylene glycol/triethylene glycol | — | — | — | — | — | 2/2 | — |
| Acetate ion | — | — | — | — | — | 2 | — |
†
As calculated by MolProbity.