Table I.
Crystallographic Parameters, Data-Collection and Refinement Statistics
| Ta0374 structures | Apo-form | Complex with acetyl-CoA | Complex with CoA | Dimeric complex with acetyl-CoA/CoA |
|---|---|---|---|---|
|
| ||||
| Number | I | II | III | IV |
| Data collection | ||||
| Resolution (Å) | 30-2.3 (2.34–2.30) | 54.5-2.5 (2.56–2.50) | 30-2.3 (2.34–2.30) | 55-2.3 (2.36–2.30) |
| Space group | P1 | P43212 | P43212 | P212121 |
| Unit cell parameters: | ||||
| a (Å) | 42.2 | 69.0 | 69.2 | 70.3 |
| b (Å) | 60.9 | 69.0 | 69.2 | 70.6 |
| c (Å) | 72.1 | 89.2 | 90.6 | 87.7 |
| α | 101.2 | |||
| β | 90.1 | |||
| γ | 90 | |||
| No of molecules per AU | 4 | 1 | 1 | 2 |
| Completeness (%) | 97.1 (91.2) | 99.87 (99.7) | 100 (100) | 98.7 (98.6) |
| Unique reflections | 28,727 | 7926 | 10,245 | 19,697 |
| I/σ(I) | 11.7 (2) | 19.2 (3.5) | 33.5 (4) | 17.5 (10.2) |
| Rmerge (%) | 5 (38) | 4.9 (56.5) | 15.1 (83.2) | 8.6 (18.5) |
| Wilson B-factor (Å2) | 67.7 | 53.2 | 46.3 | 46.2 |
| Refinement | ||||
| R (%)/Rfree (%)a | 22.9/27.5 | 17.7/22.9 | 18.7/23.1 | 19.2/24.7 |
| R.m.s. deviations from idealized geometry: | ||||
| Bond lengths (Å) | 0.022 | 0.012 | 0.017 | 0.015 |
| Bond angles (°) | 1.9 | 1.6 | 1.6 | 1.5 |
| Mean B value (Å2) | 40.2 | 26.2 | 18.9 | 21.3 |
| No of atoms | 5385 | 1453 | 1447 | 2658 |
| No of ligand atoms: | ||||
| Acetyl-CoA/CoA | 51/- | -/51 | 102/- | |
| Ni+/Cl/Br | 1/1/- | 1/-/- | 1/2/1 | |
| GOL/BME/SO4 | 6/8/5 | |||
| Mean B value of ligands (Å2): | ||||
| Acetyl-CoA/CoA | 29.2/- | -/23.1 | 23.1/- | |
| Ni+/Cl/Br | 23.6/37.7/- | 18.8/-/- | 21.2/46/33.5 | |
| GOL/BME/SO4 | 36.4/56.8/50.9 | |||
| Ramachandran analysis | ||||
| Favored (%) | 599 (94.2) | 151 (96.2) | 153 (97.5) | 308 (98.1) |
| Allowed (%) | 36 (5.7) | 6 (3.8) | 4 (2.5) | 5 (1.6) |
| Outlier (%) | 1 (0.2) | 1 (0.3) | ||
| PDB ID14 | 3FIX | 3F0A | 3NE7 | 3K9U |
Data for the highest resolution shell are given in parentheses.
a
R-factor = Σ (|Fobs|−k|Fcalc|)/Σ |Fobs|and R-free is the R value for a test set of reflections consisting of a random 5% of the diffraction data not used in refinement.