9H37

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 9, a novel nanomolar A2A receptor antagonist from modern hit-finding with structure-guided de novo design

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-25
Detector	DECTRIS EIGER2 XE CdTe 9M
Wavelength(s)	0.6199
Spacegroup name	C 2 2 21
Unit cell lengths	39.460, 178.853, 139.696
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.110 - 1.715
R-factor	0.2021
Rwork	0.201
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.820
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.713	44.713	1.776
High resolution limit [Å]	1.715	4.882	1.715
Rmerge	0.328	0.061	7.336
Rmeas	0.334	0.062	7.453
Rpim	0.060	0.012	1.307
Total number of observations	1431963	73566	42370
Number of reflections	47571	2517	1319
<I/σ(I)>	13.97	51.87	1.39
Completeness [%]	90.7	100	29.9
Completeness (spherical) [%]	88.7	100.0	25.3
Completeness (ellipsoidal) [%]	90.7	100.0	29.9
Redundancy	30.1	29.23	32.12
CC(1/2)	0.987	0.971	0.480
Anomalous completeness (spherical)	88.5	100.0	25.0
Anomalous completeness	90.6	100.0	29.4
Anomalous redundancy	15.8	16.9	16.7
CC(ano)	0.036	-0.207	0.012
|DANO|/σ(DANO)	0.8	0.7	0.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	0.1 M tri-sodium citrate pH 5.3-5.4, 0.05 M sodium thiocyanate, 29-32% PEG400, 2% (v/v) 2,5-hexanediol and 0.5 mM theophylline