Table 2. Data collection and processing.
Values in parentheses are for the outer shell.
| Data set | PLK1K225D/K226A:compound 1 | PLK1K225D/K226A:BI 2536 | PLK1K225D/K226A:GSK461364 | PLK1WT:DARPin:compound 1 | PLK1WT:DARPin:BI 2536 |
|---|---|---|---|---|---|
| Diffraction source | BL14.2, BESSY | BL14.2, BESSY | BL14.2, BESSY | ID14-1, ESRF | ID29, ESRF |
| Wavelength (Å) | 0.9537 | 0.91841 | 0.91841 | 0.934 | 1.037 |
| Temperature (K) | 100 | 100 | 100 | 100 | 100 |
| Detector | MAR165 CCD | MAR165 CCD | MAR165 CCD | ADSC Quantum 4 | ADSC Quantum 315 |
| Crystal-to-detector distance (mm) | 120 | 220 | 190 | 235.7 | 330.28 |
| Rotation range per image (°) | 1.0 | 1.0 | 0.5 | 0.2 | 1.0 |
| Total rotation range (°) | 180 | 180 | 213 | 66.8 | 120.0 |
| Exposure time per image (s) | n.a | n.a. | n.a. | 1.6 | 0.5 |
| Space group | C2 | C2 | C2 | P212121 | P212121 |
| a, b, c (Å) | 113.1, 103.9, 70.8 | 112.5, 104.5, 71.3 | 113.8, 104.2, 71.3 | 61.1, 136.9, 140.7 | 62.6, 135.3, 136.7 |
| α, β, γ (°) | 90, 115.4, 90 | 90, 115.6, 90 | 90, 115.3, 90 | 90, 90, 90 | 90, 90, 90 |
| Mosaicity (°) | 0.56 | 0.65 | 0.96 | 0.12 | 0.30 |
| Resolution range (Å) | 36.90–2.20 (2.28–2.20) | 42.18–2.84 (2.93–2.84) | 42.43–2.60 (2.68–2.60) | 68.54–2.20 (2.33–2.20) | 48.08–2.24 (2.38–2.24) |
| Total No. of reflections | 116574 (5102) | 55805 (1488) | 84640 (2831) | 161236 (23995) | 233157 (28100) |
| No. of unique reflections | 32885 (1960) | 16036 (777) | 20523 (1048) | 56436 (8825) | 55406 (8235) |
| Completeness (%) | 87.7 (52.5) | 91.5 (53.8) | 88.9 (54.3) | 92.5 (90.7) | 98.0 (91.8) |
| Multiplicity | 3.5 (2.6) | 3.5 (1.9) | 4.1 (2.7) | 2.9 (2.7) | 4.7 (3.8) |
| 〈I/σ(I)〉 | 14.5 (2.0) | 10.4 (2.1) | 14.9 (4.1) | 13.8 (1.4)† | 15.5 (1.2)† |
| R r.i.m. | 0.085 (0.424) | 0.123 (0.412) | 0.071 (0.231) | 0.059 (0.866) | 0.085 (1.214) |
| CC1/2 | n.a. | n.a. | n.a. | 0.999 (0.596) | 0.999 (0.538) |
| Overall B value from Wilson plot (Å2) | 32.4 | 33.3 | 45.3 | 43.7 | 50.7 |
†
For PLK1WT:DARPin:compound 1 the resolution was cut at a CC1/2 of 60%; I/σ(I) falls below 2.0 at about 2.3 Å resolution. For PLK1WT:DARPin:BI 2536, the resolution was cut at a shell completeness of about 90%; I/σ(I) falls below 2.0 at about 2.3 Å resolution.