Table 2. Diffraction and refinement data statistics for proteins crystallized and soaked on Roadrunner I chips.
| Proteinase K | Thermolysin | Thermolysin–aspartate | DRAK2–ADP | |
|---|---|---|---|---|
| PDB code | 6qf1 | 6qf2 | 6qf3 | 6qf4 |
| Data-collection temperature (K) | 298 | 100 | 100 | 100 |
| No. of crystals merged | 3 | 3 | 5 | 4 |
| Space group | P43212 | P6122 | P6122 | P4122 |
| a, b, c (Å) | 68.47, 68.47, 108.27 | 92.67, 92.67, 128.31 | 93.15, 93.15, 129.29 | 85.48, 85.48, 118.07 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 |
| Resolution range (Å) | 44.20–1.74 (1.77–1.74) | 46.33–1.73 (1.77–1.73) | 46.58–1.52 (1.55–1.52) | 42.74–2.50 (2.60–2.50) |
| R meas | 0.150 (0.677) | 0.175 (1.013) | 0.121 (0.932) | 0.113 (0.522) |
| Mean I/σ(I) | 10.9 (3.4) | 11.4 (3.1) | 21.6 (4.7) | 14.7 (5.3) |
| Completeness (%) | 99.6 (99.9) | 100 (100) | 100 (99.6) | 98.6 (99.0) |
| No. of unique reflections | 27136 (1465) | 34527 (1852) | 51432 (2484) | 15529 (1743) |
| Multiplicity | 11.1 (11.3) | 13.2 (13.6) | 29.1 (29.2) | 9.3 (9.7) |
| CC1/2 | 0.997 (0.921) | 0.995 (0.810) | 0.999 (0.939) | 0.997 (0.992) |
| Mosaicity (°) | 0.040 | 0.200 | 0.150 | 0.210 |
| Wilson B factor (Å2) | 13.37 | 12.63 | 11.90 | 40.22 |
| Resolution for refinement | 44.20–1.74 (1.78–1.74) | 46.33–1.73 (1.79–1.73) | 46.58–1.52 (1.56–1.52) | 42.74–2.50 (2.58–2.50) |
| No. of reflections used | 27060 (1765) | 34457 (2936) | 51351 (3451) | 15521 (1256) |
| No. of reflections used for R free | 1995 (140) | 1571 (139) | 1939 (135) | 1552 (139) |
| R work/R free | 0.134/0.156 (0.185/0.214) | 0.128/0.161 (0.165/0.204) | 0.123/0.150 (0.152/0.178) | 0.183/0.227 (0.239/0.259) |
| R.m.s.d., bond lengths (Å) | 0.005 | 0.006 | 0.010 | 0.002 |
| R.m.s.d., bond angles (°) | 0.746 | 0.841 | 1.162 | 0.476 |
| Mean B factor (Å2) | 17.61 | 16.57 | 16.06 | 57.04 |