Table 1. Data-collection parameters and refinement statistics.
Statistics for the outermost resolution shell are in parentheses.
| FAcD, Chip 1 | FAcD, Chip 2 | Lysozyme | CO-SWMb | |
|---|---|---|---|---|
| Oscillation angle (°) | 1° | 3° | 3° | 5° |
| Oscillation velocity (° s−1) | 10 | 10 | 10 | 10 |
| Wavelength (Å) | 1.216 | 1.216 | 1.216 | 1.216 |
| Absorbed dose (kGy)† | 68.2 | 147.9 | 169.3 | 303.1 |
| Dose per degree at 10° s−1 | 40.7 | 40.7 | 46.6 | 54.4 |
| Wells collected | 6400 | 13411 | 4040 | 6400 |
| Datasets with crystals (hit %)‡ | 3293 (48.5%) | 2626 (19.6%) | 1003 (24.8%) | 2710 (42.3%) |
| Indexable datasets | 1554 | 2269 | 510 | 830 |
| Number of datasets used in refinement | 494 | 249 | 95 | 138 |
| Space group | P21 | P21 | P43212 | P212121 |
| Unit cell | 41.6, 79.1, 83.8, 90, 103, 90 | 41.6, 79.1, 83.8, 90, 103, 90 | 79.1, 79.1, 38.02, 90, 90, 90 | 37.03, 45.9, 82.91, 90, 90, 90 |
| Resolution range (Å) | 33.43–1.8 (1.864–1.8) | 39.55–1.8 (1.864–1.8) | 39.55–1.839 (1.905–1.839) | 40.16–1.97 (2.04–1.97) |
| Total reflections | 306210 (23803) | 613807 (45550) | 182350 (12878) | 236292 (21259) |
| Unique reflections | 48288 (4597) | 48608 (4680) | 10841 (981) | 10477 (1006) |
| Multiplicity | 6.3 (5.2) | 12.6 (9.7) | 16.8 (13.1) | 22.6 (21.1) |
| Completeness (%) | 98.42 (94.72) | 99.02 (96.37) | 98.87 (90.17) | 99.83 (99.41) |
| Mean I/σ(I) | 9.33 (1.60) | 6.65 (0.53) | 10.01 (2.68) | 10.93 (0.73) |
| Wilson B factor (Å)2 | 27.55 | 34.40 | 23.13 | 42.37 |
| R meas | 0.188 (3.651) | 0.2694 (8.233) | 0.3388 (7.666) | 0.2541 (16.48) |
| R p.i.m | 0.07252 (1.554) | 0.07347 (2.599) | 0.08115 (2.037) | 0.05271 (3.53) |
| CC1/2 | 0.993 (0.176) | 0.992 (0.106) | 0.991 (0.352) | 0.994 (0.181) |
| CC* | 0.998 (0.548) | 0.998 (0.437) | 0.998 (0.722) | 0.999 (0.554) |
| Reflections used in refinement | 48270 (4592) | 48559 (4676) | 10840 (981) | 10472 (1006) |
| Reflections used for R free | 2413 (230) | 2422 (236) | 541 (49) | 524 (50) |
| R work/R free | 0.1518/0.1812 (0.3591/0.3796) | 0.1631/0.1984 (0.4598/0.5082) | 0.1703/0.2043 (0.2961/0.3054) | 0.1976/0.2731 (0.3943/0.3851) |
| Number of non-H atoms | 4976 | 4972 | 1058 | 1299 |
| Macromolecules | 4765 | 4754 | 1016 | 1225 |
| Ligands | 0 | 0 | 3 | 50 |
| Solvent | 211 | 217 | 39 | 24 |
| Protein residues | 596 | 595 | 129 | 155 |
| RMS (bonds) (Å) | 0.008 | 0.008 | 0.007 | 0.009 |
| RMS (angles) (°) | 1.30 | 1.29 | 1.15 | 1.24 |
| Ramachandran plot | ||||
| Favored (%) | 97.47 | 97.29 | 98.43 | 95.39 |
| Allowed (%) | 2.53 | 2.54 | 1.57 | 4.61 |
| Outliers (%) | 0.00 | 0.17 | 0 | 0.00 |
| Rotamer outliers (%) | 0.42 | 0.63 | 0 | 0.00 |
| Clashscore | 4.90 | 7.16 | 2.0 | 7.43 |
| Average B factor (Å2) | 34.42 | 40.26 | 26.16 | 50.67 |
| Macromolecules | 34.14 | 40.00 | 25.97 | 50.66 |
| Ligands | — | — | 29.87 | 48.61 |
| Solvent | 40.63 | 45.82 | 31.01 | 55.90 |
| Number of TLS groups | 15 | 17 | 9 | 4 |
| PDB codes | 6muh | 6muy | 6muz | 6mvo |
†
This value includes the initial 0.5° oscillation that precedes data collection.
‡
‘Hit’ is defined as a dataset that had sufficient spots for XDS to attempt indexing.