Table 2.
Crystal Data and refinement statistics
| Datasets | baNadD-1_02 | baNadD·1_02_1 | baNadD 1_02_03 |
|---|---|---|---|
| Data Statistics | |||
| Space group | P21212 | P21212 | C2 |
| Unit cell Dimensions |
a=88.6 Å b=97.53 Å c=44.30 Å |
a=88.34 Å,b=96.64 Å,c=44.13 Å |
a=295.15 Å b=46.45 Å c=114.95 Å |
| β=91.42° | |||
| Resolution (Å) | 50–1.70 | 50–1.80 | 50–2.55 |
| Total observations | 230680 | 73589 | 191091 |
| Unique Reflections | 74116 | 47493 | 97476 |
| Completeness | 99.0 (97.0) | 88.8 (79.3) | 99.6 (100) |
| (outershell) (%) | |||
| Rsym (outer shell) | 0.040 (0.574) | 0.040 (0.271) | 0.075/0.571 |
| I/δ (outer shell) | 39.2 (2.6) | 23.8 (2.7) | 20.53/2.06 |
| Refinement | |||
| Rworkb | 0.190 | 0.183 | 0.205 |
| Rfreec | 0.230 | 0.232 | 0.270 |
| r.m.s.d bond length (Å) | 0.006 | 0.007 | 0.008 |
| r.m.s.d bond angle (°) | 1.049 | 1.121 | 1.073 |
| Protein atoms | 3051 | 3067 | 11783 |
| Water molecules | 308 | 337 | 232 |
| Ligand atoms | 85 | 48 | 191 |
| Average B-factors (Å2) | |||
| Protein | 32.5 | 26.3 | 57.31 |
| Ligands | 39.7 | 24.6 | 67.81 |
| Water | 32.6 | 33.2 | 44.19 |
| Ramachandran Plot | |||
| Favored region (%) | 98.6 | 98.6 | 97.4 |
| Allowed region (%) | 100.0 | 100.0 | 99.8 |
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.