Table 1 Crystallographic statistics. Values in parentheses are for the outermost shell.
From: Viscosity-adjustable grease matrices for serial nanocrystallography
Matrix | Paraffin grease | DATPE grease | Nuclear grease | Cellulose | Frozen paraffin grease |
|---|---|---|---|---|---|
Crystal size (μm) | 2 × 2 | 2 × 2 | 2 × 2 | 2 × 2 | 2 × 2 |
Crystal density (crystals ml−1) | 9.4 × 107 | 1.4 × 108 | 1.4 × 108 | 1.4 × 108 | 9.4 × 107 |
Nozzle size i.d. (μm) | 75 | 75 | 75 | 75 | 75 |
Flow rate (μl min−1) | 0.24 | 0.24 | 0.24 | 0.24 | 0.24 |
HPLC pump pressure (M Pa) | 0.8 | 1.0 | 0.2 | 0.6 | 0.7 |
Data collection | |||||
Space group | P43212 | P43212 | P43212 | P43212 | P43212 |
Unit-cell parameter | |||||
a = b (Å) | 68.27 | 68.23 | 68.28 | 68.19 | 68.28 |
c (Å) | 108.22 | 108.14 | 108.23 | 108.16 | 108.21 |
Number of collected images | 160,000 | 123,752 | 125,694 | 143,934 | 114,382 |
Number of hits | 32,434 | 35,588 | 32,723 | 30,338 | 25,835 |
Number of indexed images | 27,298 | 27,542 | 23,734 | 24,328 | 20,363 |
Number of total reflections | 10,895,546 | 10,897,238 | 9,157,696 | 10,267,269 | 8,299,878 |
Number of unique reflections | 34,559 | 34,496 | 34,574 | 34,472 | 34,564 |
Resolution range (Å) | 32.6–1.6 (1.63–1.60) | 32.5–1.6 (1.63–1.60) | 32.6–1.6 (1.63–1.60) | 32.5–1.6 (1.63–1.60) | 32.6–1.6 (1.63–1.60) |
Completeness (%) | 100 (100) | 100 (100) | 100 (100) | 100 (100) | 100 (100) |
Multiplicity | 315 (208) | 316 (209) | 265 (175) | 298 (197) | 240 (159) |
Rsplit (%)† | 8.7 (96.9) | 8.4 (92.6) | 9.1 (114.8) | 9.6 (173.1) | 9.9 (117.2) |
CC1/2 | 0.990 (0.427) | 0.992 (0.432) | 0.989 (0.378) | 0.992 (0.227) | 0.989 (0.351) |
CCano | — | — | — | — | — |
<I/σ(I)> | 7.7 (1.1) | 7.7 (1.2) | 7.3 (1.0) | 6.5 (0.7) | 6.6 (1.0) |
Refinement | |||||
R/Rfree (%) | 16.2/18.2 | 16.1/19.0 | 16.2/18.6 | 16.0/18.6 | 15.8/18.4 |
PDB code | 6k2p | 6k2r | 6k2s | 6k2t | 6k2v |
Matrix | Paraffin grease (native) | DATPE grease (Pr-drivative) | |||
Crystal size (μm) | 0.8 × 0.8 | 0.8 × 0.8 | |||
density (crystals/ml) | 7.2 × 108 | 7.2 × 108 | |||
Nozzle size i.d. (μm) | 50 | 50 | |||
Flow rate (μl min−1) | 0.11 | 0.11 | |||
HPLC pump pressure (M Pa) | 0.8 | 1.4 | |||
Data collection | |||||
Space group | P43212 | P43212 | |||
Unit-cell parameter | |||||
a = b (Å) | 68.30 | 68.17 | |||
c (Å) | 108.20 | 108.16 | |||
Number of collected images | 129,276 | 137,167 | |||
Number of hits | 32,252 | 36,818 | |||
Number of indexed images | 14,624 | 23,406 | |||
Number of total reflections | 4,835,853 | 7,294,533 | |||
Number of unique reflections | 28,952 | 31,494 | |||
Resolution range (Å) | 32.6–1.7 (1.73–1.70) | 32.5–1.65 (1.68–1.65) | |||
Completeness (%) | 100 (100) | 100 (100) | |||
Multiplicity | 167 (118) | 232 (164) | |||
Rsplit (%)† | 11.9 (94.1) | 9.4 (99.9) | |||
CC1/2 | 0.984 (0.494) | 0.990 (0.418) | |||
CCano | — | 0.10 (0.02) | |||
<I/σ(I)> | 5.9 (1.2) | 7.0 (1.1) | |||
Refinement | |||||
R/Rfree (%) | 16.0/18.3 | 16.1/18.1 | |||
PDB code | 6k2w | 6k2x | |||
