Experiment: 6MZT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O	95% H2O/5% D2O	0	5	1 atm	298	Bruker AVANCE III 900
2	3D CBCA(CO)NH	200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O	95% H2O/5% D2O	0	5	1 atm	298	Bruker AVANCE III 900
3	3D HNCO	200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O	95% H2O/5% D2O	0	5	1 atm	298	Bruker AVANCE III 900
4	3D HNCACB	200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O	95% H2O/5% D2O	0	5	1 atm	298	Bruker AVANCE III 900
5	3D HBHA(CO)NH	200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O	95% H2O/5% D2O	0	5	1 atm	298	Bruker AVANCE III 900
6	3D 1H-15N NOESY	200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O	95% H2O/5% D2O	0	5	1 atm	298	Bruker AVANCE III 900
7	3D 1H-13C NOESY aliphatic	200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O	95% H2O/5% D2O	0	5	1 atm	298	Bruker AVANCE III 900
8	3D 1H-13C NOESY aromatic	200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O	95% H2O/5% D2O	0	5	1 atm	298	Bruker AVANCE III 900

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy and the best stereochemical properties
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
5	chemical shift assignment	Analysis		CCPN
4	peak picking	Analysis		CCPN
6	collection	TopSpin		Bruker Biospin
7	geometry optimization	TALOS-N		Cornilescu, Delaglio and Bax
8	processing	Rowland NMR Toolkit		http://www.rowland.org/rnmrtk/toolkit.html
9	data analysis	Analysis		CCPN

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.