Table 1.
Crystallographic data collection and refinement statistics
| SaRelP–AMP-CPP:GTP | SaRelP–pppGpp | Below Fe3+ edge | Above Fe3+ edge | Above Zn2+ edge | |
|---|---|---|---|---|---|
| Data collection | |||||
| Wavelength (Å) | 0.979 | 0.979 | 1.79 (6.900 keV) | 1.71 (7.200 keV) | 1.26 (9.800 keV) |
| Resolution range | 63.1–2.24 (2.32–2.24)a | 53.7–2.78 (2.88–2.78) | 69.0–3.07 (3.18–3.07) | 54.3–3.09 (3.20–3.09) | 54.4–2.98 (3.09–2.98) |
| Space group | I4122 | I4122 | I4122 | I4122 | I4122 |
| Unit cell dimensions | |||||
| a, b, c, (Å) | 125.1, 125.1, 219.1 | 124.3, 124.3, 213.2 | 126.4, 126.4, 217.0 | 126.4, 126.4, 217.3 | 125.9, 125.9, 216.1 |
| α, β, γ (o) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Total reflections | 556,165 (53,841) | 133,328 (10,390) | 122,971 (11,057) | 126,224 (13,018) | 119,309 (11887) |
| Unique reflections | 42,049 (4098) | 21,284 (2055) | 16,809 (1621) | 16,498 (1622) | 18,140 (1738) |
| Multiplicity | 13.2 (13.1) | 6.3 (5.1) | 7.3 (7.0) | 7.7 (8.0) | 6.6 (6.5) |
| Completeness (%) | 99.9 (99.9) | 99.3 (96.9) | 99.9 (99.2) | 99.8 (99.8) | 99.9 (99.2) |
| Rmerge (%) | 5.5 (181) | 7.3 (105) | 10.1 (135) | 5.9 (113) | 13.5 (172) |
| I/σ(I) | 24.8 (1.4) | 12.6 (1.4) | 8.6 (1.2) | 21.5 (1.7) | 8.0 (1.3) |
| CC1/2 | 1.00 (0.66) | 1.00 (0.53) | 0.99 (0.51) | 0.99 (0.62) | 0.99 ( 0.53) |
| Refinement | |||||
| Average B-factor (Å2) | 83.0 | 97.5 | |||
| No. of reflections | 42,042 (4098) | 21,297 (2,055) | |||
| No. of reflections (free) | 2,100 (227) | 1,049 (90) | |||
| Rwork (%) | 19.3 (29.8) | 22.4 (34.5) | |||
| Rfree (%) | 23.2 (35.7) | 26.4 (43.6) | |||
| No. of atoms | |||||
| Protein | 3,386 | 3,246 | |||
| Solvent | 99 | 25 | |||
| Ligand | 129 | 81 | |||
| Root mean square deviation bonds (Å) | 0.015 | 0.010 | |||
| Root mean square deviation angles (o) | 1.17 | 1.12 | |||
| Ramachandran statistics | |||||
| Favored (%) | 96.2 | 96.4 | |||
| Allowed (%) | 3.3 | 2.6 | |||
| Outliers (%) | 0.5 | 1.0 | |||
a Numbers in parentheses refer to the outermost resolution shell.