Table 1.
Selected crystal and refinement data for ThKaiBa
| Data collection | |
| Space group | P21212 |
| Cell dimensions a, b, c (Å) | 100.13, 191.22, 34.34 |
| Wavelength (Å) | 1.08 |
| Resolution (last shell; Å) | 50–2.78 (2.89–2.78) |
| Unique reflections | 16 993 (1797) |
| Completeness (%) | 98.5 (97.3) |
| R-merge | 0.047 (0.239) |
| I/σ(I) | 30.3 (5.3) |
| Refinement | |
| Working set reflections (F⩾2σF) | 13 727 |
| Test set reflections (F⩾2σF) | 1520 |
| Protein atoms | 4808 |
| Solvent atoms | 63 |
| R-work/R-free (%) | 0.233/0.284 |
| Average B-factors (Å2) | |
| Protein (all residues) | 98 |
| Protein (core residues 8–94) | 93 |
| Solvent | 99 |
| r.m.s. deviations | |
| Bond lengths (Å) | 0.008 |
| Bond angles (deg) | 1.5 |
| Ramachandran analysis (%) | |
| Most favoured | 71.4 |
| Allowed | 25.6 |
| Generously allowed | 3.0 |
| aValues in parentheses refer to the last resolution shell. | |