Table 3.
Refinement statistics
| Apo | +AMPCPP | |
|---|---|---|
| Residue range | ||
| Monomer A | 291–457 | 291–456 |
| Monomer B | 291–462 | 291–390, 394–456 |
| Monomer C | 291–462 | 291–390, 394–456 |
| Monomer D | 291–457 | 291–456 |
| AMPCPP molecules | 0 | 2 |
| Metal ions | 0 | 2 |
| Water molecules | 153 | 223 |
| Side chains with two conformers | 6 | 0 |
| Data range (Å) | 50.0–2.3 | 50.0–2.4 |
| Rwork (%) | 19.41 | 23.3 |
| Rfree (%) | 23.11 | 26.2 |
| Average B-values (Å2) | ||
| Main chain | 49.4 | 39.7 |
| Side chain | 60.0 | 46.6 |
| AMPCPP | — | 80.4 |
| Metal | — | 110.4 |
| Water | 48.8 | 48.3 |
| All atoms | 54.1 | 38.5 |
| R.m.s. deviations from target values | ||
| Bond lengths | 0.011 Å | 0.02 Å |
| Bond angles | 1.55° | 2.50° |
| Dihedral angles | 23.9° | 25.1° |
| B-factors between bonded atoms | 6.9 Å2 | 3.4 Å2 |
| Coordinate error (Luzzati, 1952) | 0.26 Å | 0.31 Å |
| Ramachandran outliers (Laskowski et al, 1993) | 0 | 0 |
| R (%): R-factor=∑h∣Fobs∣−∣Fcalc∣∣/∑h∣Fobs∣; test set for Rfree consisted of 4.8% of data. | ||