TABLE 1.
Data collection and refinement statistics
| IYD | IYD·MIT | IYD·DIT | |
|---|---|---|---|
| Protein Data Bank code | 3GB5 | 3GFD | 3GH8 |
| Data collection | |||
| Space group | P3121 | P3221 | P21 |
| Cell dimensions | |||
| a, b, c (Å) | 87.8, 87.8, 62.7 | 105.3, 105.3, 162.2 | 50.61, 112.56, 189.25 |
| α, β, γ (°) | 90.00, 90.00, 120.00 | 90.00, 90.00, 120.00 | 90.00, 89.99, 90.00 |
| Molecules/asymmetric unit | 1 | 2 | 8 |
| Wavelength (Å) | 1.653 | 0.9795 | 0.9795 |
| Resolution (Å) | 50-2.0 | 50-2.45 | 50-2.6 |
| Rsym | 0.057 (0.581)b | 0.081 (0.439)b | 0.086 (0.295)b |
| I/σI | 63.7 (4.3)b | 20.0 (3.7)b | 9.7 (2.4)b |
| Completeness (%) | 99.8 (99.0)b | 99.2 (99.3)b | 97.1 (92.9)b |
| Redundancy | 14.0 (8.9)b | 4.7 (4.7)b | 2.6 (2.5)b |
| Refinement | |||
| Resolution (Å) | 30-2.0 | 30-2.45 | 30-2.6 |
| Rwork/Rfree (%) | 16.7/18.9 | 14.3/17.8 | 18.1/26.4 |
| No. protein residues in monomers A/B/C/D/E/F/G/H | 220 | 221/220 | 220/219/220/219/220/219/220/219 |
| No. non-protein atoms | |||
| Ligand | 43 | 102 | 370 |
| Solvent | 132 | 540 | 300 |
| Mean B-factors (Å2) | 32.6 | 38.8 | 35.5 |
| r.m.s.a deviations | |||
| Bond lengths (Å) | 0.020 | 0.019 | 0.019 |
| Bond angles (°) | 1.569 | 2.016 | 1.926 |
| Ramachandran plot | |||
| Most favorable (%) | 92.5 | 92.2 | 88.3 |
| Additionally allowed (%) | 7.5 | 7.3 | 10.9 |
| Generously allowed (%) | 0.0 | 0.5 | 0.3 |
| Disallowed (%) | 0.0 | 0.0 | 0.4 |
a Root mean square.
b Statistics for last shell.