Experiment: 5YFG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-99% 15N] Mog1	90% H2O/10% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
2	2D 1H-13C HSQC	0.9 mM [U-13C] Mog1	90% H2O/10% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
3	2D 1H-1H TOCSY	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
4	2D 1H-1H NOESY	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
5	3D HNCO	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
6	3D CBCA(CO)NH	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
7	3D CBCANH	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
8	3D HNCA	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
9	3D HN(CO)CA	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
10	3D HCCH-TOCSY	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
11	3D HCCH-COSY	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
12	3D C(CO)NH-TOCSY	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
13	3D HC(CO)NH-TOCSY	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
14	3D HBHA(CO)NH	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
15	3D 1H-15N NOESY	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600
16	3D 1H-13C NOESY	0.9 mM [U-99% 13C; U-99% 15N] Mog1	100% D2O	150 mM	6.8	AMBIENT Pa	303	Bruker DMX 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600

NMR Refinement
Method	Details	Software
SIMULATED ANNEALING, DISTANCE GEOMETRY		CNS
torsion angle dynamics		Procheck

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		BRUNGER, ADAMS, CLORE, GROS, NILGES, READ
2	data analysis	TALOS		Cornilescu, Delaglio and Bax
6	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
7	data analysis	Procheck		Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton
8	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
9	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
10	data analysis	Sparky		Goddard

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.