5UIW

Crystal Structure of CC Chemokine Receptor 5 (CCR5) in complex with high potency HIV entry inhibitor 5P7-CCL5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	OTHER
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-05
Detector	PSI PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 2 21 21
Unit cell lengths	38.010, 52.640, 302.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.472 - 2.204
R-factor	0.2176
Rwork	0.216
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mbs
RMSD bond length	0.006
RMSD bond angle	0.969
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.472	46.670	2.250
High resolution limit [Å]	2.180	8.990	2.180
Rmerge	0.145	0.051	2.292
Rmeas	0.151	0.054	2.437
Rpim	0.039	0.016	0.799
Number of reflections	32803	579	2575
<I/σ(I)>	9.4	36.5	0.6
Completeness [%]	99.2	99.4	91.3
Redundancy	13.7	11.6	7.4
CC(1/2)	0.999	0.999	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.3	295.5	29% (v/v) PEG 400, 120 mM lithium citrate, 1.2% (w/v) 1,5-Diaminopentane dihydrochloride, 100 mM 2-(N-morpholino)ethanesulfonic acid