TABLE 2.
Refinement statistics
| Crystal | Δ1-KSTD1 | Δ1-KSTD1·ADD |
|---|---|---|
| Resolution range (Å) | 49.3–2.0 | 49.4–2.3 |
| Number of reflections | 327,731 | 217,960 |
| R factor (%)a | 17.9 | 21.3 |
| Rfree (%)b | 20.8 | 24.8 |
| Number of atoms | ||
| Total | 33,549 | 31,708 |
| Protein | 29,620 | 29,620 |
| FAD | 424 | 424 |
| Na+ | 4 | 4 |
| Cl− | 8 | 0 |
| Tetraethylene glycol | 247 | 78 |
| Sucrose | 276 | 0 |
| ADD | 0 | 168 |
| Water | 2,970 | 1,414 |
| RMSDs | ||
| Bond lengths (Å) | 0.014 | 0.013 |
| Bond angles (°) | 1.51 | 1.40 |
| Ramachandran statisticsc | ||
| In preferred regions (%) | 97.2 | 96.9 |
| In allowed regions (%) | 2.3 | 2.7 |
| In disallowed regions (%) | 0.5 | 0.4 |
| Mean B values (Å2) | ||
| Overall | 32.9 | 41.3 |
| Protein | 32.0 | 41.6 |
| FAD | 24.7 | 33.2 |
| Na+ | 23.7 | 30.7 |
| Cl− | 31.9 | |
| Tetraethylene glycol | 67.4 | 64.2 |
| Sucrose | 52.0 | |
| ADD | 45.7 | |
| Water | 38.2 | 34.9 |
| Protein Data Bank code | 4c3x | 4c3y |
a R factor = Σhkl||FP(obs)| − |FP(calc)||/Σhkl|FP(obs)|, where |FP(obs)| and |FP(calc)| are observed and calculated structure factor amplitudes, respectively.
b Rfree is R factor for 5% of the data not included in the refinement selected in thin shells.
c Ramachandran statistics were obtained from COOT (26).