Experiment: 2RR8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
2	2D 1H-13C HSQC	0.90 mM [U-99% 13C; U-99% 15N] CH domain-6, 20 mM sodium phosphate-7, 150 mM sodium chloride-8, 1 mM DTT-9, 1 mM sodium azide-10	100% D2O	0.17	7.4	ambient	310
3	3D CBCA(CO)NH	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
4	3D C(CO)NH	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
5	3D HNCA	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
6	3D HNCACB	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
7	3D HCCH-TOCSY	0.90 mM [U-99% 13C; U-99% 15N] CH domain-6, 20 mM sodium phosphate-7, 150 mM sodium chloride-8, 1 mM DTT-9, 1 mM sodium azide-10	100% D2O	0.17	7.4	ambient	310
8	3D HCCH-COSY	0.90 mM [U-99% 13C; U-99% 15N] CH domain-6, 20 mM sodium phosphate-7, 150 mM sodium chloride-8, 1 mM DTT-9, 1 mM sodium azide-10	100% D2O	0.17	7.4	ambient	310
9	3D 1H-13C NOESY	0.90 mM [U-99% 13C; U-99% 15N] CH domain-6, 20 mM sodium phosphate-7, 150 mM sodium chloride-8, 1 mM DTT-9, 1 mM sodium azide-10	100% D2O	0.17	7.4	ambient	310
10	3D 1H-15N NOESY	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
11	3D HNHA	0.90 mM [U-99% 15N] CH domain-11, 20 mM sodium phosphate-12, 150 mM sodium chloride-13, 1 mM DTT-14, 1 mM sodium azide-15	90% H2O/10% D2O	0.17	7.4	ambient	310
12	3D H(CCO)NH	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
13	3D HN(CO)CA	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
14	3D HBHA(CO)NH	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310
15	3D HNCO	0.90 mM [U-99% 13C; U-99% 15N] CH domain-1, 20 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4, 1 mM sodium azide-5	90% H2O/10% D2O	0.17	7.4	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	Guntert, Mumenthaler, Wuthrich

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.