Table 1.
TbTBC-B domain crystallographic statistics
| Ubl domain | CAP-Gly domain | |
|---|---|---|
| Space group | P41212 | P212121 |
| Unit cell lengths (Å) | 50.9, 50.9, 77.2 | 32.7, 55.7, 80.4 |
| Resolution range (Å) | 36.00–2.35 | 40.18–1.59 |
| Completeness (%) | 100 (99.8)a | 100 (99.97) |
| <I/σ(I)> | 15.4 (3.3) | 28.2 (9.6) |
| Reflections measured/unique | 58 686/4631 | 282 648/20 384 |
| Redundancy | 12.7 (9.4) | 13.9 (14.1) |
| Anomalous redundancy: | 7.1 (5.0) | NA |
| Rmergeb | 0.12 (0.64) | 0.07 (0.28) |
| Rworkc/Rtreed | 0.16/0.21 | 0.20/0.24 |
| Protein residues (chain A/B) | 89 | 79/78 |
| Ligands (number) | Ethylene glycol (1) | Formate (6) |
| Rmsd from ideal geometry | ||
| Bond lengths (Å)/angles (o) | 0.015, 1.53 | 0.01, 1.44 |
| Thermal parameters (B, Å2) | ||
| Wilson B | 42.6 | 14.6 |
| Mean B (all atoms) | 20.1 | 14.8 |
| Protein atoms (chainA/B) | 18.0 | 12.3/12.5 |
| Ligands | 58.9 | 21.0 |
| Water molecules | 42.4 | 24.8 |
| Ramachandran plot | ||
| Favored/allowed (%) | 97.6/2.4 | 98/2 |
NA, not analysed.
a
Values in parentheses refer to the highest-resolution bin.
b
Rmerge = ∑h∑i||(h,i) − <I(h)> ∑h∑I I(h,i).
c
Rwork = ∑hkl||Fo|–|Fc||/∑|Fo|, where Fo is the observed structure factor amplitude and Fc is the structure-factor amplitude calculated from the model.
d
Rfree is the same as Rwork except that it was only calculated using a subset, 5%, of the data that are not included in any refinement calculations.