TABLE 1.
X-ray crystallographic statistics
| Crystallization and data collection | MCRsubstrate-free | MCRNADP | MCRCoA |
|---|---|---|---|
| Protein solution | 10 mm HEPES, pH 7.0, 0.1 m NaCl | 10 mm HEPES, pH 7.0, 0.1 m NaCl, 5 mm NADP+ | 10 mm HEPES, pH 7.0, 0.1 m NaCl, 5 mm NADP+, 5 mm succinyl-CoA |
| Conditionsa | 34% MPD, 0.1 m Hepes pH 7.5, 100 mm CaCl2 | 33% PEP 426, 0.1 m NaOAc, pH 4.6, 0.15 m (NH4)2SO4 | 11% PEG 6000, 10 mm MgCl2 |
| Space group | C2 | P212121 | C2221 |
| Unit cell parameter (Å) | 167.1, 81.9, 124.6 | 94.7, 128.8, 140.5 | 111.6, 137.6, 363.0 |
| 105.0° | |||
| Nr. mol/asymmetrical unit | 1 tetramer | 1 tetramer | 1.5 tetramer |
| Detector | MARCCD 225 mm | PILATUS 6 m | MARCCD 225 mm |
| Wavelength (Å) | 0.9764 | 1.0 | 0.9999 |
| Resolution (Å) (highest shell) | 50.0-2.05 (2.1-2.05) | 50.0-1.9 (2.0-1.9) | 50.0-2.4 (2.5-2.4) |
| Rsym (%) | 5.8 (25.8) | 5.5 (45.6) | 6.4 (41.4) |
| I/σ(I) | 15.0 (4.5) | 15.5 (3.2) | 20.5 (3.9) |
| Completeness (%) | 95.8 (74.2) | 99.5 (99.2) | 92.5 (65.4) |
| Redundancy | 4.1 (2.8) | 3.8 (3.8) | 7.0 (4.4) |
| Refinement | |||
| Resolution (Å) (highest shell) | 20.0-2.05 (2.10-2.05) | 20.0-1.9 (1.95-1.9) | 30.0-2.4 (2.46-2.4) |
| Rcryst/Rfree (%) (highest shell) | 18.5/23.1 (23.1/26.3) | 16.3/19.4 (25.2/29.2) | 20.2/24.5 (34.8/38.2) |
| No. of residues | 4 × 360 | 4 × 354 | 6 × 355 |
| No. of solvent molecules | 500 | 891 | 557 |
| r.m.s.d. bond lengths (Å) | 0.017 | 0.021 | 0.019 |
| r.m.s.d. bond angles | 1.58° | 1.82° | 1.72° |
| Average B (Å2) Protein/ligand/solvent | 44.2/NA/39.0b | 34.7/53.3/38.9 | 35.5/43.9/48.7c |
| PDB accession code | 4DPK | 4DPL | 4DPM |
a Crystals were originally found in the JBScreen Classic kit (Jena Bioscience) and optimized by own solutions.
b NA, not available; r.m.s.d., root mean square deviation.
c The values are only related to the polypeptide and CoA of chains A and B.