2L49

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
2	3D HNCA	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
3	3D HNCACB	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
4	3D CBCA(CO)NH	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
5	3D HNCO	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
6	3D HCCH-TOCSY	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
7	3D 1H-15N NOESY	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
8	3D 1H-13C NOESY	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
9	3D HBHA(CO)NH	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310
10	3D HN(CO)CA	0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-4	90% H2O/10% D2O	0	6.8	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	900
2	Varian	INOVA	800
3	Bruker	Avance	700
4	Bruker	Avance	500
5	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		CYANA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Braun and Wuthrich
2	chemical shift assignment	CYANA	2.1	Guntert, Braun and Wuthrich
3	processing	CYANA	2.1	Guntert, Braun and Wuthrich
4	chemical shift calculation	CYANA	2.1	Guntert, Braun and Wuthrich
5	geometry optimization	CYANA	2.1	Guntert, Braun and Wuthrich
6	structure solution	CYANA	2.1	Goddard
7	chemical shift assignment	CYANA	2.1	Goddard
8	processing	CYANA	2.1	Goddard
9	chemical shift calculation	CYANA	2.1	Goddard
10	geometry optimization	CYANA	2.1	Goddard
11	structure solution	CYANA	2.1	Bruker Biospin
12	chemical shift assignment	CYANA	2.1	Bruker Biospin
13	processing	CYANA	2.1	Bruker Biospin
14	chemical shift calculation	CYANA	2.1	Bruker Biospin
15	geometry optimization	CYANA	2.1	Bruker Biospin
16	structure solution	CYANA	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
17	chemical shift assignment	CYANA	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
18	processing	CYANA	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
19	chemical shift calculation	CYANA	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
20	geometry optimization	CYANA	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
21	refinement	CYANA	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax