Table 1. Summary of data collection, phasing, and refinement sta-tistics for the putative acetyltransferase SACOL2570 from S. aureus.
| Organism |
S. aureus PDB code: 3FTT SACOL2570 |
S. aureus PDB code: 3V4E SACOL2570 |
|---|---|---|
| Crystal | ||
| Space group | R32 | P1 |
| Unit cell (Å) | a = 75.8, b = 75.8, c = 93.9 | a = 53.4, b = 53.5, c = 53.5 |
| (°) | α = 90.00, β = 90.00, γ = 120.00 | α = 89.7, β = 89.8, γ = 89.9 |
| No. of molecules in asymmetric unit | 1 | 3 |
| Data collection | ||
| Diffraction protocol | SAD | MR |
| Wavelength (Å) | 0.9794 | 0.9787 |
| Resolution (Å) | 50.0–1.60 | 50.0–1.95 |
| Highest resolution shell (Å) | 1.60–1.59 | 1.98–1.95 |
| Observed reflections | 27,020 (504) | 87,088 (1,293) |
| Unique reflections | 25,203 | 39,809 |
| Redundancy | 5.4 (3.6) | 2.2 (2.1) |
| Completeness (%) | 99.4 (75.4) | 92.5 (57.2) |
| I/σ(I) | 30.5 (4.1) | 31.8 (10.6) |
| Rmerge (%) | 9.3 (19.5) | 3.4 (7.5) |
| Refinement | ||
| Rwork (%) | 15.9 (16.1) | 18.0 (16.4) |
| Rfree (%) | 18.7 (21.5) | 22.2 (22.8) |
| RMSD for bond length (Å) | 0.020 | 0.018 |
| RMSD for bond angles (°) | 1.63 | 1.80 |
| Number of total atoms | 1,703 | 4,762 |
| Number of protein atoms | 1,485 | 4,396 |
| Number of water molecules | 218 | 200 |
| Average B factor (Å2) | 18.2 | 34.9 |
| Ramachandran statistics | ||
| Most favored regions (%) | 98.9 | 98.2 |
| Additional allowed regions (%) | 0.2 | 0.2 |
Data for the highest resolution shell are given in parentheses. Ramachandran statistics were calculated with MOLPROBITY