TABLE 2.
Crystallographic statistics for the KstR structures
Values in parentheses represent the outermost shell of data. CC, correlation coefficient.
| Protein Data Bank code | 3MNL | 5CXG | 5CW8 | 5CXI |
| Description | Apo-KstR | KstR in complex with PEG | KstR in complex with 3OCh-CoA | KstR in complex with 4-BNC-CoA |
| Crystallization | ||||
| Expression construct | His6-MBP-KstR | His6-KstR | His6-KstR | His6-KstR |
| Condition | 0.2 m ammonium fluoride, 17.5% PEG 3350 | 8% PEG 3350, 25% PEG 400, 0.1 m MgCl2, 0.1 m Tris-HCl, pH 8.5 | 10 mm NiCl2, 0.1 m Tris, pH 8.5, 1.0 m Li2SO4 | 0.1 m MES/imidazole, pH 6.5, 10% PEG 4000, 20% glycerol, 20 mm carboxylic acid mixturea |
| Data collection | ||||
| Space group | P212121 | I121 | I121 | I121 |
| Cell dimension | ||||
| a, b, c (Å) | 4.02, 54.57, 166.0 | 126.03, 38.38, 154.72 | 49.69, 67.10, 124.23 | 49.78, 67.26, 124.23 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 111.69, 90.00 | 9.00, 96.74, 90.00 | 90.00, 96.79, 90.00 |
| Resolution (Å) | 83.08-1.80 | 37.41-2.10 | 47.88-2.60 | 47.88-2.00 |
| No. of unique reflections | 35,558 | 40,309 | 12,603 | 27,478 |
| Rmerge | 0.056 (0.606) | 0.140 (0.805) | 0.197 (0.884) | 0.198 (1.095) |
| I/σ(I) | 26.25 (3.2) | 4.6 (1.4) | 6.7 (2.3) | 9.5 (3.4) |
| CC1/2 | 0.999 (0.801) | 0.990 (0.669) | 0.985 (0.706) | 0.993 (0.731) |
| Completeness (%) | 99.9 (99.9) | 98.5 (94.6) | 100.0 (100.0) | 99.6 (99.0) |
| Redundancy | 6.8 (6.4) | 3.6 (3.5) | 6.4 (6.4) | 8.3 (8.3) |
| Refinement | ||||
| Resolution (Å) | 24.68-1.80 | 37.41-2.10 | 47.80-2.60 | 39.83-2.00 |
| No. of reflections | 35,467 | 40,305 | 12,603 | 27,469 |
| Rwork/Rfree | 19.1/20.5 | 21.0/25.8 | 19.0/23.1 | 23.8/28.0 |
| No. of atoms | ||||
| Protein | 2,758 | 5,129 | 2,635 | 2,661 |
| Ligand | 31 | 69 | 63 | |
| Water | 117 | 208 | 72 | 234 |
| B-factors (Å2) | ||||
| Protein | 30.63 | 48.68 | 33.65 | 26.25 |
| Ligand | 49.86 | 33.05 | 21.59 | |
| Water | 37.39 | 41.97 | 35.56 | 32.35 |
| r.m.s.d. from ideal | ||||
| Bond lengths (Å) | 0.009 | 0.012 | 0.004 | 0.011 |
| Bond angles (°) | 0.85 | 0.655 | 0.75 | 0.625 |
a Carboxylic acid mixture: sodium formate, ammonium acetate, trisodium citrate, sodium potassium l-tartrate, sodium oxamate.