Table 1.
Crystallographic parameters for ROP8 and ROP2
| Crystallization | ROP8 Selmet | ROP8 Native | ROP2 Native |
|---|---|---|---|
| 20% PEG3350, 0.2 M Mg(NO3)2, 1 mM MgCl2, 0.1 M Tris–HCl, pH 8.5 | 24% PEG3350, 0.2 M Mg(NO3)2, 0.1 M Tris–HCl, pH 8.4 | 21–24% PEG4K, 0.2 M MgCl2, 0.1 M Tris–HCl, pH 8.2–8.6 | |
| Data collection | |||
| Space group | P212121 | P212121 | P21 |
| Cell dimensions | |||
| a (Å) | 59.65 | 59.07 | 41.26 |
| b (Å) | 70.83 | 69.82 | 44.29 |
| c (Å) | 85.89 | 85.42 | 105.30 |
| Alpha (deg) | 90.00 | 90.00 | 90.00 |
| Beta (deg) | 90.00 | 90.00 | 98.90 |
| Gamma (deg) | 90.00 | 90.00 | 90.00 |
| Wavelength (Å) | 0.9777 | 0.9179 | 0.96749 |
| Resolution (Å) | 40–2.3 | 40–1.8 | 40–1.8 |
| Measured reflections | 426 258 | 490 721 | 214 991 |
| Unique reflections | 16 727 | 63 327 | 34 415 |
| Rsym | 0.080 (0.315) | 0.069 (0.486) | 0.049 (0.200) |
| I/σI | 43.8 (8.11) | 28.5 (4.3) | 22.4 (4.2) |
| Completeness (%) | 99.2 (98.7) | 99.9 (100.0) | 97.6 (81.4) |
| Redundancy | 7.0 (7.4) | 7.3 (7.4) | 3.6 (2.6) |
| Refinement | |||
| Resolution (Å) | 40–1.8 | 35–1.8 | |
| Number of reflections | 31 731 | 32 620 | |
| Test set | 1692 | 1717 | |
| Rwork/Rfree | 0.233/0.202 | 0.269/0.246 | |
| Number of atoms | |||
| Protein | 2864 | 2845 | |
| Water | 171 | 107 | |
| Ligands | 13 (3 EDO, 1 Mg) | 1 Mg | |
| Mean B-factor | 13.03 (TLS) | 29.87 | |
| Ramachandran favoured | 97.1 | 95.9 | |
| Ramachandran disallowed | 0 | 0 | |
| RMS deviations | |||
| Bond lengths (Å) | 0.028 | 0.008 | |
| Bond angles (deg) | 2.367 | 1.069 |