TABLE 1.
PhoTpt1 crystallographic data and refinement statistics
| PhoTpt1•ApA2′PpA | PhoTpt1•5′-AMP | |
|---|---|---|
| Data collection | ||
| Beamline | APS 24ID-C | APS 24ID-C |
| Wavelength (Å) | 0.9792 | 0.9792 |
| Space group | P212121 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 38.29, 45.34, 125.24 | 38.94, 43.67, 122.86 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution | 45.34–2.00 (2.05–2.00) | 43.67–1.71 (1.74–1.71) |
| Unique reflections | 15,452 (1137) | 23,319 (1195) |
| Rmerge | 0.100 (1.013) | 0.054 (1.114) |
| Rpim | 0.032 (0.314) | 0.016 (0.343) |
| CC(1/2) | 0.999 (0.882) | 1.000 (0.837) |
| <I>/<σI> | 16.2 (2.1) | 23.5 (2.1) |
| Redundancy | 11.0 (11.3) | 11.5 (11.3) |
| Completeness (%) | 100.0 (100.0) | 99.4 (99.5) |
| Refinement | ||
| Resolution (Å) | 42.64–2.00 | 41.14–1.71 |
| Rwork/Rfree | 19.4/24.3 | 18.5/20.9 |
| No. of atoms | ||
| Protein | 1481 | 1480 |
| Ligand/ion | 72 | 58 |
| Water | 62 | 79 |
| Average B-factor (Å2) | ||
| Protein | 47.3 | 34.0 |
| Ligand/ion | 59.8 | 37.5 |
| Water | 47.7 | 41.6 |
| Ramachandran plot | ||
| Favored (%) | 97.1 | 98.3 |
| Allowed (%) | 2.9 | 1.7 |
| Outliers (%) | 0.0 | 0.0 |
| RMS deviation | ||
| Bond lengths (Å) | 0.008 | 0.012 |
| Bond angles (°) | 0.931 | 1.219 |
| PDB ID | 8TG5 | 8TKB |
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Data for highest resolution shell are shown in parenthesis. Rfree was computed for ∼5% of randomly selected reflections.
