TABLE 2.
Data collection and refinement statistics
Values in parentheses correspond to the highest resolution shell. Data sets were recorded at beamline X06DA at the Swiss Light Source in Villigen (Switzerland).
| SlgN1ΔAsubc | SlgN1ΔAsub-AMPcPP | |
|---|---|---|
| PDB code | 4GR4 | 4GR5 |
| Data collection statistics | ||
| Space group | P21 | P21 |
| Cell dimensions and angle | a = 88.11 Å | a = 87.90 Å |
| b = 148.61 Å | b = 147.79 Å | |
| c = 109.58 Å | c = 109.92 Å | |
| β = 113.3° | β = 113.07° | |
| Wavelength (λ) | 0.95000 Å | 0.99987 Å |
| Resolution | 47.7 to 2.44 Å | 30 to 1.92 Å |
| Reflections | 326,266 (48,199) | 915,481 (65,316) |
| Unique reflections | 95,771 (15,058) | 195,711 (14,400) |
| Rmerge | 16.0% (88.9%) | 10.7% (81.2%) |
| Rmeas | 10.1% (71.5%) | 6.7% (78.6%) |
| CC1/2 | 99.6% (66.1%) | 99.9% (70.9%) |
| Completeness | 99.2% (97.2%) | 99.6% (99.5%) |
| Multiplicity | 3.4 (3.2) | 4.7 (4.7) |
| I/σI | 13.2 (1.8) | 12.9 (2.1) |
| Wilson B-factor | 48.4 Å2 | 43.9 Å2 |
| Mosaicity | 0.307° | 0.122° |
| Refinement statistics | ||
| Rcryst/Rfree | 18.0/21.3 | 15.8/18.6 |
| Atoms | ||
| Chain A/B/C/D | 3357/3339/3353/3291 | 3327/3375/3366/3327 |
| AMPcPP | 31/31/31/31 | |
| Solvent molecules | 443 | 1122 |
| Mean isotropic B-factor | 43.6 Å2 | 41.7 Å2 |
| Chain A/ B/C/D | 40.0/41.7/47.4/45.4 Å2 | 36.8/39.3/46.1/44.6 Å2 |
| MbtH-like domain A/B/C/D | 52.7/55.3/76.8/73.7 Å2 | 48.5/52.0/71.8/72.8 Å2 |
| Acore domain A/ B/C/D | 37.0/39.3/42.1/40.7 Å2 | 35.0/37.2/42.1/40.2 Å2 |
| AMPcPP | 30.8/35.4/49.3/35.6 Å2 | |
| Solvent molecules | 37.7 Å | 42.3 Å |
| r.m.s.d. bond length | 0.010 Å | 0.007 Å |
| r.m.s.d. bond angle | 1.170° | 1.100° |
| Ramachandran angles | ||
| Favored/portion | 1758/98.7% | 1777/98.8% |
| Allowed/portion | 19/1.0% | 18/1.0% |
| Outlier/portion | 4/0.2% | 4/0.2% |