Experiment: 7RZ3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	500 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
2	2D 1H-13C HSQC	500 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
3	3D 1H-13C NOESY aliphatic	500 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
4	3D 1H-13C NOESY aromatic	500 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
5	3D 1H-15N NOESY	500 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
9	3D CBCA(CO)NH	190 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
8	3D HCACO	500 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
7	3D HNCACB	190 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
6	3D HNCO	500 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
10	3D HBHA(CO)NH	190 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900
11	2D CB(CGCC-TOCSY)Haro	500 uM [U-13C; U-15N] Xt3a, 20 mM sodium phosphate, 10 uM DSS, 0.02 % sodium azide	95% H2O/5% D2O	20 mM	7.4	1 atm	298	Bruker AVANCE NEO 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE NEO	900

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	30
Conformers Submitted Total Number	10
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	processing	Rowland NMR Toolkit (RNMRTK)		Rowland
4	chemical shift assignment	CcpNmr Analysis		CCPN
5	peak picking	CcpNmr Analysis		CCPN
6	geometry optimization	TALOS-N		Yang Shen and Ad Bax
7	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
8	structure calculation	CYANA		Guntert, Mumenthaler and 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 R01GM133198.