Table 1 Data collection and refinement statistics.

From: Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A_2A Receptor crystals

	Compound 4e (1 hour soak) 5OM1	Compound 4e (24 hour soak) 5OM4	Compound 4e (Bespoke) 5OLZ	Tozadenant (24 hour soak) 5OLO	Vipadenant (24 hour soak) 5OLH	LUAA47070 (24 hour soak) 5OLV	ZM241385 (24 hour soak) 5OLG
Data collection
Space group	C222₁	C222₁	C222₁	C222₁	C222₁	C222₁	C222₁
Cell dimensions
a, b, c (Å)	39.54, 179.85, 140.32	39.47, 179.11, 140.03	39.37, 179.25, 140.07	39.38, 181.10, 141.77	39.40, 179.33, 141.14	39.43, 180.77, 140.90	39.45, 179.39, 139.60
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
Resolution (Å)	33.83–2.10 (2.16–2.10)^a	32.92–2.00 (2.05–2.00)^a	33.71–1.90 (1.94–1.90)^a	38.48–3.10 (3.21–3.10)^a	29.82–2.60 (2.72–2.60)^a	76.08–2.00 (2.05–2.00)^a	46.53–1.85 (1.89–1.85)^a
R _pim	0.061 (0.564)^a	0.059 (0.635)^a	0.040 (0.583)^a	0.078 (0.559)^a	0.097 (0.547)^a	0.059 (0.624)^a	0.068 (0.935)^a
I/σ(I)	10.0 (1.5)^a	10.3 (1.3)^a	11.3 (1.4)^a	8.3 (1.5)^a	8.3 (1.8)^a	8.0 (1.3)^a	7.7 (1.0)^a
CC _1/2	0.997 (0.524)^a	0.998 (0.439)^a	0.999 (0.421)^a	0.997 (0.480)^a	0.988 (0.519)^a	0.997 (0.420)^a	0.994 (0.372)^a
Completeness (%)	100.0 (100.0)^a	98.4 (98.8)^a	99.3 (99.6)^a	99.9 (100.0)^a	99.5 (98.7)^a	98.5 (94.1)^a	99.7 (100)^a
Redundancy	6.6 (6.7)^a	6.3 (6.5)^a	4.7 (4.8)^a	5.7 (5.9)^a	6.9 (5.1)^a	3.6 (3.7)^a	6.2 (6.4)^a
Refinement
Resolution (Å)	33.83–2.10	32.92–2.00	33.71–1.90	38.48–3.10	29.82–2.60	41.68–2.00	41.31–1.86
No. reflections	56388	63810	74939	9645	15827	34169	41376
R _work/R _free	0.1882/0.2097	0.1831/0.2049	0.1727/0.1963	0.1987/0.2448	0.2000/0.2487	0.1801/0.2081	0.1921/0.2332
No. atoms
Protein	3082	3083	3104	2983	3047	3083	3097
Ligand	21	21	21	28	24	24	25
Solvent	687	727	684	397	488	607	597
B factors
Protein	40.55	39.22	45.33	80.98	43.21	40.19	36.81
Ligand	19.40	17.37	20.13	49.00	21.26	18.28	27.17
Solvent	55.49	56.88	59.69	87.00	51.60	51.83	49.20
R.m.s. deviations
Bond lengths (Å)	0.002	0.003	0.004	0.002	0.003	0.009	0.014
Bond angles (°)	0.92	0.93	0.99	0.74	0.75	1.19	1.54

^aValues in parentheses are for highest-resolution shell. All data presented above were collected from single crystals except for the A_2A-StaR2-b _RIL562-Vipadenant complex, where data was merged from three different crystals.

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Table 1 Data collection and refinement statistics.

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