2RLL

CCR5 Nt(7-15)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	800uM protein; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.8	ambient	300
2	2D 1H-1H TOCSY	800uM protein; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.8	ambient	300
3	2D 1H-1H NOESY	800uM protein; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.8	ambient	300
4	2D 1H-1H COSY	800uM protein; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.8	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	30
Conformers Submitted Total Number	1
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.