5WIU

Structure of the human D4 Dopamine receptor in complex with Nemonapride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	67.688, 164.047, 84.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.590 - 1.962
R-factor	0.2065
Rwork	0.205
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 3PBL & 1M6T
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.010
High resolution limit [Å]	1.950	4.460	1.950
Rmerge	0.128	0.139	0.847
Rmeas	0.149	0.163	0.981
Rpim	0.073	0.082	0.483
Total number of observations	128148
Number of reflections	33049
<I/σ(I)>	11.9
Completeness [%]	97.9	94.6	97.8
Redundancy	3.9	3.6	3.8
CC(1/2)		0.935	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		298	100 mM Tris-HCl, pH 5.8-6.2, 160-200 mM ammonium phosphate dibasic, 34% PEG400