TABLE 2.
Statistics of X-ray crystallography data collection and structure refinement
| Apo | ES*-acylation | ES*-deacylation | |
|---|---|---|---|
| Data collection | |||
| PDB code | 5GHX | 5GHY | 5GHZ |
| Space group | P1 | P1 | P1 |
| Unit cell parameters | |||
| a, b, and c (Å) | 43.331, 45.849, 66.139 | 43.240, 45.940, 65.990 | 43.290, 45.490, 66.100 |
| α, β, γ (°) | 77.84, 75.65, 69.09 | 76.84, 75.58, 69.07 | 77.81, 75.48, 68.76 |
| Resolution range (Å) | 50.00–1.24 (1.28–1.24) | 42.40–2.01 (2.11–2.01) | 42.02–1.93 (2.03–1.93) |
| No. of total reflections | 483,575 | 111,449 | 121,668 |
| No. of unique reflections | 118,377 | 28,415 | 31,135 |
| I/σ | 14.7 (8.0) | 14.2 (5.3) | 18.0 (9.8) |
| Completeness (%) | 91.5 (88.3) | 93.3 (89.1) | 91.2 (86.3) |
| Rmerge (%) | 5.2 (17.2) | 6.8 (23.9) | 5.5 (12.8) |
| Structure refinement | |||
| Resolution (Å) | 33.27–1.24 | 38.00–2.01 | 37.4–1.93 |
| Rcryst/Rfree (%) | 13.9/16.2 | 19.5/24.4 | 15.6/20.9 |
| r.m.s.d. bonds (Å)/angles (°) | 0.030/2.666 | 0.017/1.930 | 0.018/1.869 |
| No. of reflections | |||
| Working set | 112,438 | 26,977 | 29,548 |
| Test set | 5930 | 1434 | 1580 |
| No. of atoms | |||
| Protein atoms | 4143 | 4097 | 4112 |
| Ligand/ion atoms | 16 | 44 | 44 |
| Water molecules | 868 | 145 | 485 |
| Average B-factor (Å2) | |||
| Main chain | 9.396 | 19.141 | 13.254 |
| Side chain | 17.450 | 23.271 | 18.363 |