Table 3 SFX data collection and refinement statistics, Part I.
Parameter | Sample | ||||
|---|---|---|---|---|---|
HEWL13 | HEWL1 | HEWL1+H2O | HEWL1+PEO | HEWL1+PEO | |
Liquid flow rates1 (µL/min) | 30+0 | 30+0 | 20+10 | 20+10 | 10+20 |
Helium flow rate (mg/min) | 27.0 | 27.0 | 30.9 | 28.5 | 28.4 |
No. of pulses/train | 202 | 202 | 100 | 352 | 352 |
No. of pulses/s | 2,020 | 2,020 | 1,000 | 3,520 | 3,520 |
Total no. frames | 1,205,598 | 1,808,196 | 594,900 | 1,052,298 | 1,035,450 |
No. of hits | 41,769 | 36,231 | 6,473 | 14,207 | 4,704 |
Hit rate (%) | 3.46 | 2.00 | 1.09 | 1.35 | 0.45 |
No. of crystals | 48,578 | 40,277 | 4,151 | 13,225 | 4,568 |
No. of indexed crystals | 38,666 | 34,126 | 3,975 | 12,605 | 4,362 |
Prop. of indexable hits (%) | 92.57 | 94.19 | 61.41 | 88.72 | 92.73 |
Total indexing rate (%) | 3.21 | 1.89 | 0.67 | 1.20 | 0.42 |
Data collection time (min)2 | 3.57 | 4.37 | 24.94 | 3.95 | 11.24 |
Unit cell lengths a,b,c (Å) | 79.19/79.21/38.08 | 79.20/79.20/38.08 | 79.14/79.04/37.94 | 79.02/79.03/37.91 | 79.09/79.06/37.90 |
Unit cell angles\(\alpha\),\(\beta\),\(\gamma\)(°) | 90.00/90.00/90.00 | 90.00/90.00/89.99 | 90.09/89.90/89.92 | 90.01/89.98/89.99 | 90.05/89.95/89.96 |
Resolution (Å) | 19.23-1.70 | 19.23-1.70 | 19.01-1.70 | 19.01-1.70 | 19.01-1.70 |
(1.76-1.70) | (1.76-1.70) | (1.76-1.70) | (1.76-1.70) | (1.76-1.70) | |
Signal-to-noise ratio | 8.42 (2.49) | 8.44 (3.81) | 3.46 (2.76) | 4.80 (3.52) | 3.20 (2.52) |
Completeness (%) | 100.00 (100.00) | 100.00 (100.00) | 100.00 (100.00) | 100.00 (100.00) | 100.00 (100.00) |
Redundancy | 280.99 (189.50) | 219.74 (148.60) | 44.10 (30.40) | 111.27 (76.00) | 40.53 (27.90) |
Rsplit (%) | 10.84 (31.10) | 12.39 (23.61) | 37.47 (47.30) | 27.31 (39.47) | 42.68 (54.94) |
CC1/2 (%) | 97.97 (83.77) | 97.59 (88.68) | 74.95 (64.25) | 86.87 (73.69) | 70.14 (53.52) |
CC* (%) | 99.49 (95.48) | 99.39 (96.95) | 92.57 (88.45) | 86.42 (92.12) | 90.80 (83.50) |
