6HLL

Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist CP-99,994

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	2017-02-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00003
Spacegroup name	C 2 2 21
Unit cell lengths	61.996, 122.733, 286.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.916 - 3.270
R-factor	0.2278
Rwork	0.225
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zjc
RMSD bond length	0.004
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.880	3.530
High resolution limit [Å]	3.270	3.270
Rpim	0.125	0.886
Number of reflections	17430	3479
<I/σ(I)>	5.1	1.1
Completeness [%]	99.9	99.6
Redundancy	32.2	29.6
CC(1/2)	0.990	0.311

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6	293	100 mM MES pH 6.0, 31% (v/v) PEG400, 190-210 mM potassium acetate, 2.4% (v/v) 2,5-hexanediol and 50 uM CP-99,994