TABLE 1.
Data collection and structure refinement statistics
Values in parentheses refer to the highest resolution bin. One crystal was used for solving each structure. DLS, Diamond Light Source; r.m.s., root mean square; n/a, not applicable; CC1/2, correlation coefficient.
| ILA1-A2-ILA | A2-ILA3G8R | A2-ILA3G | A2-ILA8T | A2-ILA8E | |
|---|---|---|---|---|---|
| Data collection | |||||
| Protein Data Bank code | 5MEN | 5MEO | 5MEP | 5MEQ | 5MER |
| Space group | P 1 21 1 | P 21 21 21 | P 21 21 21 | P 1 21 1 | P 21 21 21 |
| Beamline | DLS I24 | DLS I04 | DLS I02 | DLS I04 | DLS I02 |
| Cell dimensions | |||||
| a (Å) | 93.2 | 49.2 | 119.4 | 53.34 | 45.7 |
| b (Å) | 48.7 | 74.9 | 169.6 | 81.44 | 119.0 |
| c (Å) | 118.1 | 125.8 | 47.1 | 56.77 | 170.3 |
| α (°) | 90 | 90 | 90 | 90 | 90 |
| β (°) | 108.2 | 90 | 90 | 113.5 | 90 |
| γ (°) | 90 | 90 | 90 | 90 | 90 |
| Resolution maximum (Å) | 2.81 (2.88–2.81) | 1.77 (1.82–1.77) | 2.71 (2.78–2.71) | 2.27 (2.33–2.27) | 1.88 (1.93–1.88) |
| Rmerge (%) | 0.100 (0.73) | 0.105 (0.718) | 0.105 (.831) | 0.086 (0.632) | 0.098 (0.621) |
| Total measurements | 91,454 (6,913) | 332,927 (22,417) | 195,005 (13,976) | 74,664 (5,741) | 545,975 (42,439) |
| Unique reflections | 25,031 (1,865) | 46,011 (3,362) | 26,894 (1,974) | 20,523 (1,527) | 76,630 5,603 |
| I/σI | 9.2 (1.9) | 10.5 (2.5) | 14.1 (2.3) | 12.8 (1.9) | 10.8 (3.2) |
| CC1/2 | n/a | n/a | 0.997 (0.714) | 0.997 (0.842) | 0.997 (0.913) |
| Completeness (%) | 99.7 (99.8) | 100 (100) | 100 (100) | 99.3 (98.9) | 99.9 (100) |
| Multiplicity | 3.7 (3.7) | 7.2 (6.7) | 7.3 (7.1) | 3.5 (3.8) | 7.1 (7.6) |
| Refinement | |||||
| Resolution (Å) | 56.11–2.81 | 48.16–1.77 | 42.39–2.71 | 48.90–2.27 | 34.06–1.9 |
| No. reflections in work set | 23,666 | 43,626 | 25,511 | 19,484 | 72,747 |
| No. reflections in Rfree set | 1,267 | 2,319 | 1,333 | 1,023 | 3,797 |
| Rwork/Rfree (%) | 18.9/27.2 | 17.1/21.4 | 18.2/23.9 | 20.3/26.4 | 18.4/22.4 |
| Mean B value (Å2) | 57.1 | 27.7 | 52.2 | 37.7 | 33.0 |
| Wilson B-factor (Å2) | 70.5 | 21.9 | 39.6 | 32.97 | 28.6 |
| Overall coordinate error (Å) | 0.377 | 0.082 | 0.252 | 0.232 | 0.098 |
| r.m.s. deviations | |||||
| Bond lengths (Å) | 0.017 | 0.019 | 0.013 | 0.019 | 0.019 |
| Bond Angles (°) | 2.025 | 1.983 | 1.658 | 1.976 | 1.967 |
| Ramachandran plot statistics | |||||
| Most favored region (%) | 92.27 | 97.85 | 97.23 | 96.54 | 98.12 |
| Allowed region (%) | 6.38 | 2.15 | 2.77 | 3.19 | 1.88 |
| Outliers (%) | 1.35 | 0 | 0 | 0.27 | 0 |