6LI1

Crystal structure of GPR52 ligand free form with flavodoxin fusion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	66.648, 79.891, 148.304
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.430 - 2.900
R-factor	0.24548
Rwork	0.244
R-free	0.26677
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta modelling
RMSD bond length	0.008
RMSD bond angle	1.541
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.235	2.748
Number of reflections	18312	1810
<I/σ(I)>	11.8	0.98
Completeness [%]	97.6
Redundancy	9.2
CC(1/2)	0.991	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	293	0.1 M potassium acetate, 0.1 M sodium citrate pH 5.0, and 30% PEG400