Table 1.
Data collection and refinement statistics
| BovI-StlC-ter | DutϕO11-BovI-StlC-ter | BovI-StlN-ter | Dutϕ11-BovI-StlN-ter | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | ALBA-XALOC | ALBA-XALOC | DLS I0–3 | DLS I-04 |
| Wavelength (Å) | 0.97906 | 0.97926 | 0.97623 | 0.9282 |
| Space group | P321 | I23 | C2 | P321 |
| Cell dimensions (Å) | a = b = 77.4 c = 37.3 α = β = 90 γ = 120 | a = b = c = 122.9 α = β = γ = 90 | a = 132.5 b = 34.6 c = 37.0 α = γ = 90 β = 95.96 |
a = b = 144.5 c = 149.4 α = β = 90 γ = 120 |
| Resolution (Å)a |
67.0–2.2 (2.32–2.2) |
86.9–2.9 (3.08–2.9) |
33.6–1.8 (1.83–1.8) |
95.9–2.52 (2.56–2.52) |
| Total reflections | 1,119,769 (14,043) | 232,953 (37,049) | 100,090 (4685) | 649,186 (27,668) |
| Unique reflections | 6522 (843) | 7002 (1110) | 15,780 (777) | 61,269 (3036) |
| Completeness (%) | 96.7 (88.3) | 100 (100) | 100 (99.4) | 100 (100) |
| Multiplicity | 18.4 (16.7) | 33.3 (33.4) | 6.3 (6.0) | 10.6 (9.1) |
| Mean I/σ(I) | 14.4 (2.8) | 23.7 (4.8) | 12.4 (9.7) | 12 (1.2) |
| Rpim | 0.027 (0.253) | 0.018 (0.183) | 0.09 (0.574) | 0.052 (0.745) |
| CC 1/2 | 0.999 (0.933) | 1 (0.913) | 0.985 (0.568) | 0.999 (0.477) |
| Refinement | ||||
| R work | 0.248 | 0.253 | 0.172 | 0.197 |
| R free | 0.263 | 0.305 | 0.216 | 0.240 |
| Number of atoms | 684 | 1727 | 1303 | 9321 |
| Protein | 665 | 1709 | 1208 | 9072 |
| Water | 19 | 18 | 85 | 193 |
| Others | - | - | 10b | 56c |
| Rmsd, bonds (Å) | 0.008 | 0.009 | 0.0183 | 0.0147 |
| Rmsd, angles (°) | 1.10 | 1.50 | 1.782 | 1.734 |
|
MolProbity Clashscore (Percentile) |
6.69 (98th) |
21.18 (91 st) |
2.92 (99th) |
3.34 (100th) |
| Ramachandran plot | ||||
| Preferred (%) | 97.626 | 94.2 | 98.6 | 98.5 |
| Allowed (%) | 2.74 | 5.8 | 1.4 | 1.5 |
| Outliers (%) | 0 | 0 | 0 | 0 |
| PDB ID codes | 6H48 | 6H4B | 6H49 | 6H4C |
aNumber in parentheses indicate values for the highest-resolution cell
b Atoms corresponds to two sulfate molecules
cAtoms correspond to two Mg ions, five Ni ions, and seven di-(hydroxyethyl)-ether molecules