Table 1.
Data collection and refinement statistics
Data were collected on ID30A-1 (MASSIF-1, ESRF), ID23-2 (ESRF), and MX14.2 (BESSY).
| HeEutD | HeEutD ectoine | RpEutE | RpEutE ADABA | HeEutD ADABA | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | C2 | P41212 | P6322 | P21 | P 41212 |
| Cell dimensions | |||||
| a, b, c (Å) | 120.37, 123.14, 61.49 | 158.2, 158.2, 122.32 | 99.19, 99.19, 134.62 | 76.667, 145.949, 164.116 | 157.073, 157.073, 124.072 |
| α, β, γ (°) | 90 97.184 90 | 90 90 90 | 90 90 120 | 90 92.30 90 | 90 90 90 |
| Wavelength (Å) | 0.966 | 0.873 | 0.972 | 0.918 | 0.9814 |
| Resolution (Å)a | 43.34–2.15 (2.22–2.15) | 43.88–2.25 (2.33–2.25) | 46.54–1.99 (2.06–1.99) | 46.46–2.5 (2.59–2.5) | 19.39–2.4 (2.48–2.4) |
| Rmerge | 0.0869 (0.621) | 0.1474 (1.243) | 0.0626 (4.804) | 0.213 (1.27) | 0.1901 (1.852) |
| I/σI | 8.96 (1.58) | 10.69 (1.96) | 23.00 (0.60) | 5.69 (0.97) | 12.O2 (1.38) |
| Completeness (%) | 98.26 (96.67) | 99.96 (99.97) | 99.48 (98.86) | 98.59 (99.67) | 99.14 (95.57) |
| Redundancy | 3.0 (2.9) | 8.9 (9.3) | 21.0 (20.2) | 3.9 (4.0) | 14.6 (14.6) |
| CC1/2 | 0.995 (0.659) | 0.997 (0.657) | 1 (0.551) | 0.984 (0.421) | 0.998 (0.766) |
| Refinement | |||||
| Resolution (Å) | 43.34–2.15 | 43.88–2.25 | 42.95–2.00 | 46.46–2.5 | 19.39–2.4 |
| No. reflections | 47,539 (4,593) | 73,757 (7,290) | 27,066 (2,612) | 122,999 (12,342) | 60,636 (5,766) |
| Rwork/Rfree | 0.23/0.26 | 0.16/0.19 | 0.24/0.29 | 0.20/0.26 | 0.18/0.21 |
| No. atoms | 6,432 | 6,847 | 2,331 | 30,865 | 6,658 |
| Protein | 6,158 | 6,273 | 2,327 | 29,396 | 6,291 |
| Ligand/ion | 0 | 30 | 0 | 22 | 29 |
| Water | 274 | 544 | 14 | 1447 | 338 |
| B-factors | 41.42 | 40.O2 | 80.66 | 49.99 | 52.27 |
| Protein | 41.30 | 39.29 | 80.76 | 50.46 | 52.25 |
| Ligand/ion | 0 | 72.17 | 0 | 97.10 | 63.62 |
| Water | 44.10 | 46.66 | 64.35 | 39.67 | 51.73 |
| Root mean square deviations | |||||
| Bond lengths (Å) | 0.005 | 0.003 | 0.031 | 0.003 | 0.008 |
| Bond angles (°) | 0.77 | 0.60 | 1.67 | 0.75 | 0.94 |
| Ramachandran | |||||
| Favored (%) | 97.66 | 97.71 | 98.36 | 97.92 | 97.22 |
| Allowed (%) | 2.34 | 2.16 | 1.32 | 2.08 | 2.53 |
| Outliers (%) | 0.00 | 0.13 | 0.00 | 0.00 | 0.25 |
a Values in parentheses are for highest-resolution shell.