6HLO

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

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	2017-06-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	62.189, 76.450, 167.124
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.442 - 2.400
R-factor	0.2021
Rwork	0.201
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zjc
RMSD bond length	0.003
RMSD bond angle	0.578
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]	48.240	2.490
High resolution limit [Å]	2.400	2.400
Rpim	0.038	0.571
Number of reflections	32007	3297
<I/σ(I)>	12.8	1.7
Completeness [%]	100.0	100
Redundancy	26.2	26.4
CC(1/2)	0.999	0.753

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, 50-70 mM MgCl2 and 50 uM aprepitant