Table 1.
Crystallography Statistics
| SeMet Spy:Im76-45 | Spy:Im76-45 | Spy:Casein 148-177, substrate not modeled | Spy H96L:Im7 L18A L19A L37A, substrate not modeled | Spy H96L:WT Im7, substrate not modeled | |
|---|---|---|---|---|---|
| PDB ID | 5INA | 5IOG | 5IOE | 5IOA | |
| Data collection | |||||
| Space group | P4122 | P4122 | P4122 | P4122 | P4122 |
| Cell dimensions | |||||
| a, b, c (Å) | 42.9, 42.9, 259.3 | 42.9, 42.9, 260.2 | 43.0, 43.0, 258.2 | 43.1, 43.1, 258.7 | 43.1, 43.14, 260.2 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 64.82–2.44(2.53–2.44) | 30.50–1.79(1.83–1.79) | 36.88–1.77 (1.80–1.77) | 30.48–1.87(1.91–1.87) | 33.21–1.87(1.91–1.87) |
| Rmerge (%) | 10.6(36) | 8.2(108) | 6.2(134) | 8.4(152) | 9.6(249) |
| I/σ(I) | 15.1(6.8) | 7.0(1.1) | 15.3(1.6) | 13.8(1.8) | 13.2(1.3) |
| Completeness (%) | 100(100) | 94.0(90.1) | 99.9(99.5) | 100(100) | 96.8(93.1) |
| Redundancy | 15.6(15.6) | 4.3(4.2) | 8.7(8.2) | 9.6(9.4) | 8.2(8.2) |
| CC1/2 | 0.998(0.689) | 0.999(0.745) | 0.999(0.676) | 0.998(0.606) | |
| Refinement | |||||
| Resolution (Å) | 1.79 | 1.77 | 1.87 | 1.87 | |
| No. of Reflections | 22583 | 25052 | 21505 | 20838 | |
| Rwork/Rfree | 0.22/0.23 | 0.21/0.24 | 0.22/0.24 | 0.21/0.25 | |
| No. of Atoms | 1765 | 1669 | 1715 | 1653 | |
| Protein | 1586 | 1493 | 1541 | 1444 | |
| Ligand/ion | 30 | 56 | 60 | 30 | |
| Water | 149 | 120 | 114 | 179 | |
| B-factors | 49.4 | 48.5 | 47.4 | 39.2 | |
| Protein | 49.0 | 47.5 | 46.3 | 38.3 | |
| Ligand/ion | 48.6 | 65.9 | 80.4 | 62.9 | |
| Water | 54.2 | 51.9 | 44.5 | 42.1 | |
| r.m.s. Deviations | |||||
| Bond lengths (Å) | 0.013 | 0.013 | 0.013 | 0.014 | |
| Bond angles (º) | 1.24 | 1.30 | 1.24 | 1.39 | |