4DJH

Structure of the human kappa opioid receptor in complex with JDTic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0330
Spacegroup name	P 21 21 21
Unit cell lengths	54.896, 147.297, 205.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.861 - 2.900
R-factor	0.2285
Rwork	0.227
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	poly Ala model of PDB entry 3ODU. ensemble of T4L models from PDB entries 2RH1 3eml 3odu 3pbl and 3RZE.
RMSD bond length	0.005
RMSD bond angle	0.767
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.180	0.950
Number of reflections	38323
<I/σ(I)>	12.6	1.3
Completeness [%]	97.1	87.5
Redundancy	5.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6	293	100 mM sodium citrate pH 6.0, 30% (v/v) PEG400, 400 mM potassium nitrate, lipidic cubic phase, temperature 293K