7YXA

XFEL crystal structure of the human sphingosine 1 phosphate receptor 5 in complex with ONO-5430608

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	PAL-XFEL BEAMLINE NCI
Synchrotron site	PAL-XFEL
Beamline	NCI
Temperature [K]	296
Detector technology	CCD
Collection date	2019-12-07
Detector	RAYONIX MX225-HS
Wavelength(s)	1.278
Spacegroup name	P 21 21 21
Unit cell lengths	59.840, 103.420, 187.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.970 - 2.200
R-factor	0.3017
Rwork	0.301
R-free	0.32920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v2y 4eiy
Data reduction software	CrystFEL (0.8.0)
Data scaling software	CrystFEL (0.10.1)
Phasing software	PHASER (1.17)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	60071	5883
<I/σ(I)>	3.8	1.5
Completeness [%]	99.9	100
Redundancy	119.3	112
CC(1/2)	0.920	0.154

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7	295	crystallization in syringes in precipitant conditions containing 100-300 mM KH2PO4 monobasic, 28-32% v/v PEG400, and 100 mM HEPES pH 7