6HLP

Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Netupitant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.06795
Spacegroup name	P 21 21 21
Unit cell lengths	61.658, 76.571, 166.035
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.236 - 2.200
R-factor	0.2037
Rwork	0.203
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zjc
RMSD bond length	0.004
RMSD bond angle	0.701
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	2.270
High resolution limit [Å]	2.200	2.200
Rpim	0.039	0.747
Number of reflections	40792	3452
<I/σ(I)>	11.9	1.3
Completeness [%]	99.9	99.4
Redundancy	18.5	18.8
CC(1/2)	0.998	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6	293	100 mM sodium citrate pH 6.0, 31% (v/v) PEG400, 40-50 mM Mg(HCO2)2 and 50 uM netupitant