Table 1.
Crystal Data and refinement statistics
| Data sets | baNadD·product | baNadD·3_02 |
|---|---|---|
| Data Statistics | ||
| Space group | P212121 | P21212 |
| Unit cell (Å) | a=41.8, b=137.41, c=143.97 | a=88.79, b=97.53, c=44.30 |
| Resolution (Å) | 50-2.2 | 50-2.0 |
| Total observations | 157926 | 113171 |
| Unique Reflections | 43353 | 26467 |
| Completeness (outer shell) (%) | 98.8 (89.9) | 99.9 (100.0) |
| Rsym (outer shell) | 0.085 (0.555) | 0.037 (0.279) |
| I/δ (outer shell) | 15.9 (2.0) | 36.8 (5.4) |
| Refinement | ||
| Rworkb | 0.206 | 0.205 |
| Rfreec | 0.276 | 0.266 |
| r.m.s.d bond length (Å) | 0.011 | 0.012 |
| r.m.s.d bond angle (°) | 1.49 | 1.44 |
| Monomers/asymmetric unit | 4 | 2 |
| Protein atoms | 6196 | 3102 |
| Water molecules | 494 | 309 |
| Ligand atoms | 180 | 53 |
| Average B-factors (Å2) | ||
| Protein | 32.4 | 28.0 |
| Ligands | 24.4 | 41.1 |
| Water | 39.9 | 34.4 |
| Ramachandran Plot | ||
| Favored region (%) | 97.0 | 98.7 |
| Allowed region (%) | 99.3 | 100.0 |
a
Rsym = ΣhklΣj|Ij−<I>|/ΣhklΣj|Ij|.
b
Rwork = Σhkl|Fo − Fc|/Σhkl|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
c
Five percent randomly selected reflections were excluded from refinement and used in the calculation of Rfree.