Table 1 Data collection and refinement statistics at three sample temperatures.
Data | LCP-SFX_20 °C | LCP-SFX_4 °C | SS-ROX_cryo |
Sample temperatures (K) | 293 | 277 | 100 |
PDB ID | 6LPK | 6LPJ | 6LPL |
Data collection | |||
Beamline | SACLA, BL3 | SACLA, BL3 | SPring-8, BL32XU |
Wavelength (Å) | 1.230 | 1.230 | 1.000 |
Crystal size (µm) | 5–10 | 5–10 | ~ 15 |
Number of collected images | 169,712 | 143,099 | 50,668 |
Number of hit images | 34,216 | 65,791 | 6346 |
Number of indexed images | 31,312 | 46,877 | 3701 |
Number of merged images | 31,312 | 46,877 | 2100 |
Crystal hit rate (%)a | 20.2 | 46.0 | 12.5 |
% indexed images (%)b | 18.5 | 32.8 | 7.3 |
Crystal index rate (%)c | 91.5 | 71.3 | 58.3 |
Cell constants a, b, c (Å) | 40.5, 179.2, 142.9 | 40.4, 178.9, 142.4 | 39.9, 179.3, 141.0 |
Space group | C2221 | C2221 | C2221 |
Processed resolution (Å) | 30.4–1.80 (1.83–1.80) | 30.3–1.80 (1.83–1.80) | 42.8–2.00 (2.08–2.00) |
Rsplit (%) | 7.1 (107.9) | 6.6 (99.4) | 9.0 (63.8) |
CC1/2 (%) | 99.5 (39.3) | 99.6 (39.3) | 99.1 (47.2) |
Total measurements | 14,994,871 (221,521) | 16,847,719 (236,481) | 1,729,208 (193,264) |
Unique reflections | 48,924 (2,438) | 48,530 (2,390) | 34,815 (3,765) |
Completeness (%) | 100 (100) | 100 (100) | 100 (100) |
Multiplicity | 306.5 (90.9) | 344.7 (98.9) | 49.7 (51.6) |
SNR or averaged I/σ(I) | 7.6 (1.0) | 8.3 (1.1) | 7.3 (1.9) |
Wilson B value (Å2) | 35.0 | 32.4 | 34.2 |
Refinement | |||
Rwork (%) | 17.7 (34.6) | 17.5 (33.9) | 17.3 (26.4) |
Rfree (%) | 20.9 (35.8) | 20.7 (35.7) | 20.8 (24.2) |
R.m.s. bond lengths (Å) | 0.011 | 0.011 | 0.011 |
R.m.s. bond angles (°) | 1.58 | 1.55 | 1.68 |
Overall B value (Å2): | 56.2 | 51.8 | 49.0 |
B for A2AR-bRIL (Å2) | 53.2 | 49.1 | 46.7 |
B for A2AR (Å2) | 43.5 | 40.1 | 38.3 |
B for bRIL (Å2) | 84.6 | 78.6 | 74.2 |
B for ZM241385 (Å2) | 33.1 | 30.3 | 29.4 |
B for Na+ (Å2) | 31.5 | 28.7 | 35.1 |
B for cholesterol (Å2) | 55.5 | 50.2 | 48.0 |
B for EROCOC17+4 (Å2) | 85.4 | 77.1 | 73.7 |
B for hydrocarbons (Å2) | 85.7 | 79.1 | 71.9 |
B for water (Å2) | 58.3 | 54.1 | 50.5 |
Number of amino acids in A2AR | 299 | 299 | 299 |
Number of amino acids in bRIL | 91 | 91 | 91 |
Number of ZM241385 | 1 | 1 | 1 |
Number of Na+ | 1 | 1 | 1 |
Number of cholesterol | 3 | 3 | 3 |
Number of EROCOC17+4 | 2 | 2 | 2 |
Number of hydrocarbons | 20 | 20 | 20 |
Number of water | 116 | 123 | 138 |
Ramachandran favored | 383 (99.2%) | 384 (99.5%) | 380 (98.4%) |
Ramachandran allowed | 3 (0.8%) | 2 (0.5%) | 6 (1.6%) |
Ramachandran outlier | 0 (0.0%) | 0 (0.0%) | 0 (0.0%) |
