Experiment: 5XQM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
2	3D HNCO	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
3	3D HNCA	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
4	3D HNCACB	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
5	3D CBCA(CO)NH	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
6	3D HN(CO)CA	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
7	3D C(CO)NH	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
8	3D H(CCO)NH	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
9	3D 1H-15N NOESY	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
10	3D 1H-13C NOESY aliphatic	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800
11	3D 1H-13C NOESY aromatic	620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans	90% H2O/10% D2O	150 mM	6.0	1 atm	298	Bruker AVANCE III 800

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

NMR Refinement
Method	Details	Software
simulated annealing	WATER REFINEMENT PERFORMED USING PONDEROSA-C/S PACKAGE.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	400
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA		GUNTERT, MUMENTHALER AND WUTHRICH
2	structure solution	CYANA
3	structure solution	Sparky
4	structure solution	TopSpin
5	structure solution	NMRPipe

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.