Table 2. Data-collection and structure-refinement parameters for the six resulting polychromatic lysozyme and proteinase K datasets.
Values in parentheses are for the outer shell.
| Lysozyme, all patterns, 5 µs exposure | Lysozyme, 3000 patterns, 5 µs exposure | Lysozyme, 1500 patterns, 5 µs exposure | Lysozyme, 750 patterns, 5 µs exposure | Lysozyme, all patterns, 1 µs exposure | Proteinase K, two chips, 1 µs exposure | |
|---|---|---|---|---|---|---|
| Space group | P43212 | P43212 | ||||
| Unit-cell parameters a, b, c (Å) α, β, γ (°) | 79.8 (0.2), 79.9 (0.2), 38.0 (0.1), 90.0 (0.1), 90.0 (0.1), 90.0 (0.1) | 68.6 (0.2), 68.6 (0.2), 104.5 (0.5), 90 (0.2), 90 (0.1), 90 (0.2) | ||||
| Exposure time (µs) | 5 | 5 | 5 | 5 | 1 | 1 |
| No. of merged images | 24344 | 3000 | 1500 | 750 | 14793 | 1585 |
| Multiplicity | 315.5 | 39.7 | 20.9 | 11.4 | 162.8 | 23.1 |
| 〈I/σ(I)〉 | 13.66 | 6.06 | 4.20 | 3.84 | 9.12 | 4.60 |
| CC* | 0.9973 | 0.9823 | 0.9668 | 0.9427 | 0.9973 | 0.9647 |
| R split (%) | 6.01 | 18.1 | 24.8 | 34.8 | 7.55 | 24.19 |
| Wilson B factor (Å2) | 19.48 | 19.50 | 19.92 | 19.56 | 20.15 | 22.79 |
| Resolution range (Å) | 19.37–1.7 (1.761–1.7) | 19.37–1.7 (1.761–1.7) | 19.37–1.7 (1.761–1.7) | 19.37–1.7 (1.761–1.7) | 19.37–1.7 (1.761–1.7) | 21.7–1.94 (2.009–1.94) |
| Unique reflections | 14032 (1354) | 13698 (1064) | 13042 (642) | 11637 (221) | 11142 (1088) | 18492 (1402) |
| Completeness (%) | 99.89 (99.85) | 96.53 (69.42) | 91.36 (37.55) | 81.27 (11.66) | 95.21 (58.03) | 96.25 (73.54) |
| Reflections used in refinement | 14032 (1354) | 13676 (1048) | 12997 (622) | 11569 (204) | 11140 (1086) | 18430 (1381) |
| Reflections used for R free | 1382 (133) | 1353 (108) | 1290 (62) | 1138 (17) | 1097 (107) | 1767 (133) |
| R work | 0.1486 (0.1943) | 0.1654 (0.2826) | 0.1863 (0.3089) | 0.2152 (0.3066) | 0.1560 (0.2028) | 0.1721 (0.2345) |
| R free | 0.1742 (0.2193) | 0.1944 (0.3302) | 0.2062 (0.3405) | 0.2417 (0.3074) | 0.1830 (0.2429) | 0.2293 (0.2844) |
| No. of non-hydrogen atoms | 1166 | 1166 | 1166 | 1166 | 1139 | 2493 |
| Macromolecules | 1077 | 1077 | 1077 | 1077 | 1050 | 2246 |
| Ligands | 8 | 8 | 8 | 8 | 8 | 60 |
| Protein residues | 129 | 129 | 129 | 129 | 129 | 279 |
| RMS (bonds) | 0.010 | 0.009 | 0.004 | 0.003 | 0.007 | 0.010 |
| RMS (angles) | 1.05 | 0.99 | 0.69 | 0.55 | 0.81 | 1.31 |
| Ramachandran plot | ||||||
| Favored (%) | 99 | 99 | 99 | 99 | 99 | 97.47 |
| Allowed (%) | 0.72 | 0.72 | 1.4 | 1.4 | 0.74 | 2.53 |
| Outliers (%) | 0 | 0 | 0 | 0 | 0 | 0.00 |
| Rotamer outliers (%) | 0 | 0 | 0 | 0 | 0 | 2.09 |
| Clashscore | 2.32 | 2.78 | 1.39 | 1.39 | 1.91 | 4.49 |
| Average B factor (Å2) | 23.28 | 22.97 | 23.15 | 23.98 | 22.36 | 24.68 |
| Macromolecules | 22.28 | 22.06 | 22.24 | 23.25 | 21.57 | 22.50 |
| Ligands | 32.55 | 31.54 | 30.98 | 29.21 | 28.77 | 66.62 |
| Solvent | 35.75 | 34.27 | 34.45 | 33.22 | 32.05 | 37.35 |