6PS8

XFEL MT1R structure by ligand exchange from agomelatine to 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	2018-11-05
Detector	CS-PAD CXI-1
Wavelength(s)	1.33
Spacegroup name	P 4 21 2
Unit cell lengths	122.200, 122.200, 122.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.300
R-factor	0.2609
Rwork	0.259
R-free	0.30750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6me5
RMSD bond length	0.008
RMSD bond angle	1.109
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.390
High resolution limit [Å]	3.300	3.300
Number of reflections	14561	1109
<I/σ(I)>	8.5
Completeness [%]	100.0
Redundancy	1663
CC(1/2)	0.998	0.163

Crystallization Conditions

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