Table 2. Data-statistics table for example data collections with the ZOO system.
| M2R (SAD) | Thaumatin | Thermolysin | Lysozyme (Br-SAD) | |
|---|---|---|---|---|
| Collection scheme | Small wedge | SS-ROX | Helical | Mixed |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 | 0.9000 |
| Space group | P21 | P4122 | P6122 | P43212 |
| a, b, c (Å) | 46.5, 59.0, 89.2 | 58.1, 58.1, 150.4 | 93.0, 93.0, 129.5 | 79.1, 79.1, 37.5 |
| α, β, γ (°) | 90, 98.9, 90 | 90, 90, 90 | 90, 90, 120 | 90, 90, 90 |
| Beam size (height × width) (µm) | 10 × 10 | 10 × 18 | 2 × 15 | 10 × 15 |
| Dose per wedge (MGy) | 12 | 8 | 8 | 8–10 |
| No. of loops | 32 | 9 | 1 | 1 |
| Total collection time (min) | 401 | 89 | 6 | 21 |
| No. of collected wedges | 671 | 3263° | 1 | 60° × 1, 40° × 7†, 5° × 60 |
| No. of used wedges | 459 | 2154° | 1 | 60° × 1, 40° × 7†, 5° × 60 |
| Resolution range (Å) | 49.1–2.50 (2.59–2.50) | 50.0–1.40 (1.45–1.40) | 40.3–1.46 (1.51–1.46) | 39.6–1.50 (1.55–1.50) |
| Completeness (%) | 99.98 (99.88) | 100 (100) | 99.76 (98.83) | 100 (100) |
| Multiplicity | 24.2 (23.7) | 340 (310) | 19.7 (20.0) | 20.3 (19.0) |
| R meas | 0.506 (6.176) | n/a | 0.118 (1.74) | 0.150 (2.45) |
| R p.i.m. | 0.101 (1.252) | n/a | 0.026 (0.382) | 0.032 (0.541) |
| 〈I/σ(I)〉 | 10.2 (1.4) | 6.5 (1.5) | 14.5 (1.44) | 13.8 (1.46) |
| CC1/2 | 0.996 (0.602) | 0.984 (0.523) | 0.998 (0.687) | 0.999 (0747) |
| CCano | 0.20 | n/a | n/a | 0.289 |
| Refinement | ||||
| R work | 0.237 | 0.191 | 0.166 | 0.199 |
| R free | 0.270 | 0.202 | 0.185 | 0.221 |
| No. of atoms | ||||
| Protein | 3042 | 1564 | 2496 | 1001 |
| Water | 26 | 184 | 293 | 152 |
| Ligand | 22 | 16 | 5 | |
| Average B factor (Å2) | ||||
| Protein | 63.9 | 14.9 | 22.7 | 23.6 |
| Water | 40.4 | 26.5 | 37.8 | 33.97 |
| Ligand | 39.5 | 15.6 | 19.7 | |
| R.m.s.d. from ideal | ||||
| Bond lengths (Å) | 0.002 | 0.006 | 0.007 | 0.006 |
| Bond angles (°) | 0.491 | 1.178 | 0.92 | 0.84 |
| Ramachandran plot | ||||
| Favored (%) | 96.83 | 96.82 | 96.5 | 97.64 |
| Allowed (%) | 2.91 | 3.18 | 3.50 | 2.36 |
| Outlier (%) | 0.26 | 0.0 | 0.0 | 0.0 |
Helical full rotation, 60°; partial helical, 40°; small wedge and cluster, 5°.