6ME3

XFEL crystal structure of human melatonin receptor MT1 in complex with 2-phenylmelatonin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	293
Detector technology	PIXEL
Collection date	2017-08-20
Detector	CS-PAD CXI-1
Wavelength(s)	1.3
Spacegroup name	P 4 21 2
Unit cell lengths	122.400, 122.400, 122.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.900
R-factor	0.205
Rwork	0.203
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s0v
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	CrystFEL (0.6.2)
Data scaling software	CrystFEL (0.6.2)
Phasing software	PHASER (2.1)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.600	3.040
High resolution limit [Å]	2.900	2.900
Number of reflections	21336
<I/σ(I)>	9.4	0.39
Completeness [%]	100.0	100
Redundancy	2323	489.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	60-100 mM potassium phosphate monobasic, 32-35% (vol/vol) PEG 400, 100 mM HEPES pH 7.0, 1 mM ligand, 2.5% (vol/vol) DMSO, 1.5% (vol/vol) propan-2-ol