6LI2

Crystal structure of GPR52 ligand free form with rubredoxin 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	I 2 2 2
Unit cell lengths	77.223, 113.229, 138.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.250 - 2.800
R-factor	0.24217
Rwork	0.241
R-free	0.26295
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta modelling
RMSD bond length	0.008
RMSD bond angle	1.440
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	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.164	0.967
Rpim	0.054	0.328
Number of reflections	15032	1457
<I/σ(I)>	13.2	1.7
Completeness [%]	96.9	96.1
Redundancy	8.2	8
CC(1/2)	1.000	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	0.08-0.1 M magnesium sulphate, 0.1 M sodium cacodylate trihydrate pH 6.2, and 28-31% PEG300