Table 2. Data-collection and refinement statistics for the various cases studied.
Values in parentheses are for the highest resolution shell. All data were collected from a single chip on the SLS beamlines at 12.4 keV.
| Protein | Lysozyme | Thaumatin | Insulin | TD1-rot | TD1-still | EcR2a-rot | EcR2a-still | Rhodopsin–miniGo | PepTSt |
|---|---|---|---|---|---|---|---|---|---|
| Data-collection parameters | |||||||||
| Beamline | PXI | PXI | PXII | PXI | PXI | PXI | PXI | PXI | PXII |
| Data-collection mode | Oscillations | Oscillations | Oscillations | Oscillations | Stills | Oscillations | Stills | Oscillations | Oscillations |
| Beam size (µm) | 5 × 7 | 10 × 10 | 18 × 10 | 10 × 10 | 10 × 10 | 10 × 10 | 10 × 10 | 20 × 10 | 18 × 10 |
| Flux (photons s−1) | 2 × 1011 | 2 × 1011 | 4 × 1011 | 6 × 1011 | 6 × 1011 | 6 × 1011 | 6 × 1011 | 1.2 × 1012 | 4 × 1011 |
| Oscillation (°) | 0.2 | 0.2 | 0.2 | 0.2 | Stills | 0.2 | Stills | 0.2 | 0.2 |
| Exposure (s) | 0.1 | 0.1 | 0.1 | 0.1 | 0.5 | 0.1 | 0.5 | 0.1 | 0.1 |
| Total oscillation (°) | 10 | 5 | 10 | 10 | 10 | 10 | 10 | ||
| Dose per crystal (MGy) | 0.52 | 0.81 | 1.8 | 2.2 | 0.23 | 1.5 | 0.14 | 1.9 | 1.4 |
| Collection positions | 82 | 70 | 30 | 120 | 33568 | 60 | 54000 | 116 | 68 |
| Indexing rate (%) | 93 | 70 | 90 | 82 | 21 | 100 | 15 | 99 | 24 |
| Merged wedges/stills | 71 | 42 | 24 | 81 | 7118 | 47 | 7879 | 89 | 15 |
| Unit-cell parameters | |||||||||
| Space group | P43212 | P41212 | I213 | P21 | P21 | P6122 | P6122 | P61 | C2221 |
| a, b, c (Å) | 79.02, 79.02, 37.08 | 58.00, 58.00, 150.31 | 77.96, 77.96, 77.96 | 73.32, 92.03, 83.54 | 73.51, 90.92, 82.49 | 90.51, 90.51, 207.87 | 90.35, 90.35, 208.55 | 151.18, 151.18, 96.36 | 101.76, 110.23, 109.82 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 96.8, 90.0 | 90.0, 97.9, 90.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 90.0 |
| Data reduction | |||||||||
| Resolution (Å) | 39.51–1.50 (1.54–1.50) | 45.92–1.65 (1.69–1.65) | 38.98–1.46 (1.50–1.46) | 49.21–2.26 (2.32–2.26) | 58.49–2.26 (2.30–2.26) | 45.26–2.00 (2.05–2.00) | 52.20–2.10 (2.13–2.10) | 49.49–4.00 (4.10–4.00) | 49.26–3.00 (3.08–3.00) |
| R meas | 0.190 (7.196) | 0.321 (3.931) | 0.148 (3.22) | 0.436 (8.368) | — | 0.197 (11.05) | — | 0.215 (53.09) | 0.321 (1.506) |
| R p.i.m. | 0.036 (1.451) | 0.114 (1.388) | 0.055 (1.25) | 0.152 (2.944) | — | 0.034 (2.299) | — | 0.069 (8.67) | 0.184 (0.887) |
| R split | — | — | — | — | 0.250 (1.209) | — | 0.054 (0.748) | — | — |
| 〈I/σ(I)〉 | 10.44 (0.44) | 4.19 (0.54) | 8.26 (0.70) | 4.28 (0.64) | 3.32 (1.04) | 10.05 (0.48) | 10.75 (1.74) | 9.67 (0.38) | 3.84 (0.78) |
| Completeness (%) | 99.7 (100) | 99.5 (100) | 99.9 (99.7) | 94.1 (94.8) | 100 (99.46) | 100 (99.9) | 100 (96.7) | 99.7 (97.1) | 94.7 (92.0) |
| Multiplicity | 26.5 (24.6) | 7.98 (8.02) | 7.16 (6.64) | 8.22 (8.08) | 88.5 (57.4) | 26.4 (23.1) | 201 (15.2) | 47.1 (37.5) | 3.05 (2.88) |
| CC1/2 | 0.997 (0.172) | 0.986 (0.144) | 0.997 (0.188) | 0.974 (0.126) | 0.948 (0.189) | 0.999 (0.183) | 0.997 (0.383) | 0.999 (0.274) | 0.974 (0.217) |
| Wilson B factor (Å2) | 26.59 | 22.72 | 19.65 | 40.9 | 35.70 | 59.93 | 41.87 | 184 | 57.77 |
| No. of reflections | 19098 (1880) | 31813 (3127) | 13869 (1379) | 49614 (4049) | 34438 (2439) | 30094 (2463) | 12579 (1192) | ||
| Refinement | |||||||||
| R work/R free | 0.179/0.204 | 0.166/0.210 | 0.173/0.177 | 0.216/0.255 | 0.170/0.191 | 0.190/0.219 | 0.240/0.290 | ||
| No. of atoms | |||||||||
| Total | 1129 | 1889 | 484 | 8018 | 2944 | 2897 | 3976 | ||
| Protein | 998 | 1576 | 426 | 7808 | 2792 | 2792 | 3516 | ||
| Ligand/ions | 6 | 22 | 6 | 69 | 2 | 2 | 441 | ||
| Water | 125 | 291 | 52 | 141 | 150 | 103 | 19 | ||
| B factors (Å2) | |||||||||
| Overall | 31.46 | 26.24 | 30.01 | 56.85 | 78.96 | 57.43 | 67.33 | ||
| Protein | 30.38 | 23.72 | 27.68 | 57.08 | 79.09 | 57.69 | 66.33 | ||
| Ligand/ions | 35.54 | 39.79 | 75.72 | 49.99 | 58.59 | 40.35 | 76.31 | ||
| Water | 39.84 | 38.84 | 43.87 | 47.82 | 76.85 | 50.83 | 43.14 | ||
| R.m.s. deviations | |||||||||
| Bond lengths (Å) | 0.009 | 0.017 | 0.01 | 0.006 | 0.009 | 0.007 | 0.002 | ||
| Bond angles (°) | 1.05 | 1.46 | 1 | 0.81 | 0.98 | 0.83 | 0.5 | ||
| Ramachandran plot | |||||||||
| Favored (%) | 98.43 | 98.53 | 100 | 98.53 | 99.7 | 98.81 | 98.43 | ||
| Allowed (%) | 1.57 | 1.47 | 0 | 1.18 | 0.3 | 1.19 | 1.57 | ||
| Outliers (%) | 0 | 0 | 0 | 0.29 | 0 | 0 | 0 | ||
| Rotamer outliers (%) | 0 | 0.58 | 0 | 0.98 | 1.62 | 1.3 | 2.2 | ||
| Clashscore | 3.59 | 4.17 | 3.54 | 5.6 | 2.71 | 2.89 | 7.3 | ||
| PDB code | 7ac2 | 7ac3 | 7ac4 | 7ac5 | 7ai9 | 7ai8 | 7ac6 | ||