Table 2.
Data collection and refinement statistics for LmFPPS mutants.
| E97Y-LmFPPS-476A-IPP-Ca2+ PDB ID: 6WW1 |
T164W-LmFPPS-476A-IPP-Ca2+ PDB ID: 6W7I |
T164Y-LmFPPS-476A-IPP-Ca2+ PDB ID: 6VJC |
|
|---|---|---|---|
| Data collection | |||
| Space group | P212121 | P21 | P212121 |
| Cell dimensions a,b,c (Å) α,β,γ (Å) |
80.70, 86.08, 107.42 90.00, 90.00, 90.00 |
58.93,79.97, 81.17 90.00, 106.39, 90.00 |
80.52, 85.88, 107.20 90.00, 90.00, 90.00 |
| X-ray source | FR-E Superbright | FR-E Superbright | FR-E Superbright |
| Detector | Saturn 944 CCD | R-AXIS IV | R-AXIS IV |
| Wavelength (Å) | 1.54 | 1.54 | 1.54 |
| Resolution (Å) | 67.17-2.05 (2.09-2.05) |
50.00-2.10 (2.18-2.10) |
50.00-1.80 (1.86-1.80) |
| Completeness (%) | 90.6 (78.7) | 92.1 (57.8) | 99.2 (92.8) |
| Redundancy | 4.7 (2.7) | 3.2 (1.9) | 6.2 (2.6) |
| Rmerge (%) | 7.7 (24.0) | 7.2 (21.7) | 8.1 (68.8) |
| I/σI | 19.91 (4.40) | 26.07 (5.28) | 30.09 (1.4) |
| Measured reflections | 204177 | 123691 | 422649 |
| Unique reflections | 43443 | 38828 | 67996 |
| Refinement statistics | |||
| Rwork/Rfree | 0.21/0.29 (0.22/0.30) | 0.18/0.23 (0.21/0.31) | 0.15/0.19 (0.49/0.48) |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.016 | 0.009 | 0.010 |
| Bond Angles (°) | 1.81 | 1.16 | 1.65 |
| B-factors (Å2) | |||
| Protein | 17.9 | 19.0 | 24.6 |
| Ligand | 14.0 | 14.7 | 19.6 |
| Water | 24.9 | 26.6 | 24.3 |
| Monomers in asymmetric unit | 2 | 2 | 2 |
| Number of protein atoms | 5763 | 5856 | 5806 |
| Number of water molecules | 600 | 471 | 698 |
| Ligands | 476A, IPP, Ca2+ | 476A, IPP, Ca2+ | 476A, IPP, Ca2+ |
| Ramachandran plot statistics | |||
| Preferred regions | 96.25 % | 96.55 % | 97.75 % |
| Outliers | 0.56 % | 0.43 % | 0.28 % |
Values in parentheses are for the highest resolution shells.