Table 2.
Refinement statistics
| Proteins | HK3BT4673s | HK3BT3049s | |
|---|---|---|---|
| Derivative label | Tantalum cluster | SeMet | |
| Resolution (Å) | 2.3 | 3.3 | |
| Space Group | P41212 | P212121 | |
|
Unit cell |
a (Å) | 88.2 | 79.9 |
| b (Å) | 88.2 | 114.1 | |
| c (Å) | 433.0 | 487.5 | |
| Zaa | 2 | 4 | |
| Solvent content | 50% | 61% | |
| Unique reflections | 81,707 | 59,376 | |
| Total atoms | 12,329 | 23,560 | |
| Protein atoms | 12,099 | 23,560 | |
| Water molecules | 280 | 0 | |
| Tantalum cluster (Ta6Br12) | 2 | ||
| Rworkb | 19.5 | 22.5 | |
| Rfreec | 25.3 | 28.0 | |
| RMS bond (Å) | 0.020 | 0.012 | |
| RMS angle (Å) | 1.761 | 1.504 | |
| Bfactor (Å2) | 22.8 | 101 | |
|
Ramachandran analysisd Favored/allowed (%) |
94.6/99.3 | 87.7/97.6 | |
| PDB code | 3OTT | 3V9F | |
a
Za stands for number of molecules per asymmetric unit.
b
Rwork = (Σ | |Fo| − |Fc| |) / Σ|Fo|, where Fo and Fc denote observed and calculated structure factors, respectively.
c
Rfree was calculated using 5% of data excluded from refinement.
d
Molprobity [68].