6J20

Crystal structure of the human NK1 substance P receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 42 21 2
Unit cell lengths	102.512, 102.512, 156.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.600 - 2.700
R-factor	0.234
Rwork	0.233
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4grv 4u15
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.830
High resolution limit [Å]	2.600	2.700
Rmerge	0.130	0.990
Number of reflections	26005	2240
<I/σ(I)>	8.3
Completeness [%]	99.0	60
Redundancy	9.2
CC(1/2)	0.990	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	100mM MES, pH 6.0-6.6, 25-35% PEG 400, 200-350mM ammonium tartrate dibasic