Table 1.
Crystallographic data collection and refinement statistics a.
| Structure Name | Structure 1 | Structure 2 | Structure 3 | Structure 4 | Structure 5 |
|---|---|---|---|---|---|
| PDB code | 5GZC | 5GZD | 5GZE | 5GZF | 5GZG |
| Resolution (Å) | 20.00–1.08 (1.10–1.08) | 20.00–1.19 (1.21–1.19) | 20.00–1.32 (1.35–1.32) | 20.00–2.00 (2.05–2.00) | 20.00–2.00 (2.03–2.00) |
| Space group | P212121 | C2 | C2 | P43212 | P43212 |
| Unit cell parameters (α, β, γ, a, b, c) (Å) | 90, 90, 90, 40.56, 49.38, 76.68 | 90, 108.93, 90, 60.53, 40.05, 59.18 | 90, 108.02, 90, 60.69, 39.74, 55.80 | 90, 90, 90, 48.87, 48.87, 159.73 | 90, 90, 90, 49.13, 49.13, 159.67 |
| no. of measured reflections | 776,761 (19,377) | 258,417 (10,225) | 187,310 (5330) | 847,50 (6299) | 851,78 (5364) |
| no. of unique reflections | 65,391 (3047) | 40,642 (1864) | 29,391 (1205) | 13,850 (1003) | 14,014 (978) |
| Completeness (%) | 98.0 (93.1) | 99.3 (89.9) | 98.2 (80.2) | 99.7 (98.4) | 99.3 (95.1) |
| multiplicity | 11.9 (6.4) | 6.4 (5.5) | 6.4 (4.4) | 6.1 (6.3) | 6.1 (5.5) |
| Rmerge (%) b | 9.9 (72.7) | 4.6 (31.8) | 7.2 (49.2) | 9.8 (22.5) | 5.6 (70.7) |
| <I/∑(I)> | 10.9 (2.4) | 17.5 (4.2) | 13.4 (2.1) | 13.3 (6.7) | 14.9 (1.9) |
| Refine | |||||
| Resolution limits (Å) | 20.00–1.08 | 20.00–1.19 | 20.00–1.32 | 20.00–2.00 | 20.00–2.00 |
| Rmodel (%) c | 15.67 | 20.55 | 25.22 | 19.80 | 20.27 |
| Rfree (%) d | 16.27 | 21.39 | 28.08 | 21.52 | 25.80 |
| Rmsd bond lengths (Å) | 0.008 | 0.01 | 0.011 | 0.008 | 0.007 |
| Rmsd bond angles (°) | 1.047 | 1.398 | 1.422 | 0.993 | 1.062 |
| Ramachandran plot e residue in favored regions (%) | 99.3% | 98.6% | 95.9% | 97.3% | 96.6% |
| Ramachandran outliers (%) | 1.5 | 0 | 0 | 0.8 | 0.8 |
a Values in parentheses correspond to the highest-resolution shell; b Rmerge = ∑hkl∑i|I(hkl)i − I(hkl)|/∑hkl∑iI(hkl)I; c Rmodel = ∑hkl|Fo(hkl) − Fc(hkl)|/∑hkl |Fo(hkl)|, where Fo and Fc are the observed and calculated structure factors, respectively; d A 5% random test set; e Calculated using Molprobity.