Table 1. Data collection and refinement statistics for lysozyme and Pdx1 crystals grown under batch conditions and in droplets.
Values in parentheses are for the high-resolution shell. For all datasets, the wavelength was 1.07 Å and the average crystal length was ∼15 µm.
| Lysozyme control | Lysozyme droplet | Pdx1 control | Pdx1 droplet | |
|---|---|---|---|---|
| Data collection | ||||
| No. of collected images | 81800 | 81800 | 245400 | 245400 |
| No. of hits | 34032 | 22815 | 20268 | 20827 |
| Hit rate (%) | 41.6 | 27.9 | 8.2 | 8.5 |
| Indexed images (single lattice) | 29954 | 22304 | 19325 | 20635 |
| Indexing rate (%) | 88.0 | 97.7 | 95.3 | 99.0 |
| Integrated patterns (including multiple lattices) | 58984 | 51812 | 27581 | 25464 |
| Space group | P43212 | P43212 | H3 | H3 |
| Unit-cell parameters | ||||
| a = b (Å), c (Å) | 79.0, 37.9 | 78.9, 37.9 | 177.9, 117.3 | 180.3, 119.2 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 79.00–1.80 (1.83–1.80) | 78.90–1.80 (1.83–1.80) | 93.33–2.50 (2.54–2.50) | 94.75–2.50 (2.54–2.50) |
| Total reflections | 5096019 (26983) | 5385630 (28772) | 4534670 (215526) | 4424291 (210986) |
| Unique reflections | 11636 (669) | 11607 (663) | 47878 (4703) | 50011 (4635) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) |
| Multiplicity | 438.0 (47.67) | 464.0 (51.94) | 47.4 (45.18) | 44.2 (41.83) |
| 〈I/σ(I)〉 | 13.5 (0.2) | 17.2 (0.9) | 4.4 (0.5) | 5.0 (0.8) |
| CC1/2 | 0.99 (0.49) | 0.99 (0.44) | 0.96 (0.17) | 0.96 (0.27) |
| CC* | 0.99 (0.81) | 0.99 (0.78) | 0.99 (0.54) | 0.99 (0.65) |
| R split | 5.2 (343.7) | 4.9 (100.8) | 19.6 (212.2) | 17.1 (147.3) |
| Wilson B-factor (Å2) | 30.5 | 24.1 | 49.4 | 45.3 |
| Refinement | ||||
| PDB entry | 8S2U | 8S2V | 8S2W | 8S2X |
| Resolution (Å) | 55.92–1.80 | 55.85–1.80 | 64.47–2.50 | 65.40–2.50 |
| No. of reflections | 11597 | 11567 | 47873 | 50003 |
| Reflections used for R free | 581 | 581 | 2316 | 2510 |
| R work | 0.171 | 0.146 | 0.168 | 0.158 |
| R free | 0.231 | 0.190 | 0.193 | 0.188 |
| No. of atoms | ||||
| Protein | 1023 | 1064 | 8081 | 8118 |
| Ligand/ion | 2 | 2 | 20 | 72 |
| Water | 59 | 66 | 181 | 186 |
| Ramachandran favoured | 127 (98%) | 130 (98%) | 1042 (98%) | 1057 (99%) |
| Ramachandran allowed | 2 (2%) | 3 (2%) | 25 (2%) | 15 (1%) |
| Ramachandran outliers | 0 (0%) | 0 (0%) | 0 (0%) | 0 (0%) |
| Rama distribution Z-score† | −0.65 ± 0.70 | −0.29 ± 0.68 | −1.87 ± 0.22 | −1.17 ± 0.23 |
| Clashscore† | 0.99 | 1.43 | 4.17 | 2.00 |
| MolProbity score† | 0.79 | 1.20 | 1.27 | 0.97 |
| R.m.s deviations | ||||
| Bond lengths (Å) | 0.0066 | 0.0080 | 0.0054 | 0.0062 |
| Bond angles (°) | 1.551 | 1.767 | 1.407 | 1.511 |
†
As determined by MolProbity (Williams et al., 2018 ▸).