Table 2.
Crystallographic data collection and refinement statistics
| H-2Kwm7–VNDIFERI | H-2Kwm7–IQQSIERL | H-2Kwm7–VNDIFEAI | |
| X-ray source | RU-H3R rotating anode | X-29A | X-29A |
| Wavelength (Å) | 1.540 | 0.979 | 0.979 |
| Space group | C2 | C2 | C2 |
| Unit cell dimensions | |||
| a (Å) | 117.43 | 106.49 | 103.61 |
| b (Å) | 66.62 | 70.65 | 68.00 |
| c (Å) | 56.22 | 72.89 | 149.92 |
| β (°) | 93.67 | 104.21 | 105.54 |
| Data collection | |||
| Resolution (Å) | 50–2.5 (2.54–2.50)a | 50–2.1 (2.14–2.10)a | 50–2.04 (2.11–2.04)a |
| Number of observed reflections | 73 668 | 79 225 | 237 115 |
| Number of independent reflections | 15 097 (735)a | 27 824 (908)a | 64 629 (5,944)a |
| Completeness (%) | 99.6 (100.0)a | 90.0 (58.4)a | 91.7 (99.0)a |
| Rsymb | 0.062 (0.718)a | 0.048 (0.363)a | 0.063 (0.431)a |
| I/σ(I) | 10.5 (1.5)a | 15.8 (1.5)a | 12.3 (1.5)a |
| Refinement | |||
| Resolution (Å) | 20.0–2.5 | 20.0–2.1 | 20.0–2.04 |
| Working set | 14 306 | 26 323 | 61 233 |
| Free set | 757 | 1 404 | 3 264 |
| Rcryst (%)c | 19.2 | 22.5 | 21.3 |
| Rfree (%)c | 25.9 | 28.8 | 25.1 |
| Number of atoms | |||
| Protein | 3 132 | 3 126 | 6 264 |
| Water | 65 | 218 | 521 |
| Average B factor (Å2) r.m.s. deviation from ideality | 39.5 | 31.0 | 27.3 |
| Bond lengths (Å) | 0.014 | 0.011 | 0.017 |
| Bond angles (°) | 1.58 | 1.33 | 1.69 |
| Ramachandran plot quality | |||
| Most favored region (%) | 89.8 | 93.0 | 91.6 |
| Additionally allowed (%) | 8.7 | 5.8 | 6.9 |
| Generously allowed (%) | 0.9 | 0.6 | 1.2 |
| Disallowed (%) | 0.6 | 0.6 | 0.3 |
a
Parentheses indicate statistics for the high-resolution data bin for x-ray and refinement data.
b
.
c
, where Fo and Fc are the observed and calculated structure factors for the working set of reflections, respectively. Rfree is calculated from the test set of reflections.