2L95

Solution Structure of Cytotoxic T-Lymphocyte Antigent-2(Ctla protein), Crammer at pH 6.0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.3 mM [U-99% 15N] CRAMMER-1, 10 mM Citric-acid phosphate-2	90% H2O/10% D2O		6	ambient	298
2	2D DQF-COSY	0.5 mM CRAMMER-5, 10 mM Citric-acid phosphate-6	10mM citric-acid phosphate		6	ambient	298
3	2D 1H-1H COSY	0.5 mM CRAMMER-5, 10 mM Citric-acid phosphate-6	10mM citric-acid phosphate		6	ambient	298
4	2D 1H-1H NOESY	0.5 mM CRAMMER-5, 10 mM Citric-acid phosphate-6	10mM citric-acid phosphate		6	ambient	298
5	3D CBCA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] CRAMMER-3, 10 mM Citric-acid phosphate-4	90% H2O/10% D2O		6	ambient	298
6	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] CRAMMER-3, 10 mM Citric-acid phosphate-4	90% H2O/10% D2O		6	ambient	298
7	3D HNCA	0.5 mM [U-99% 13C; U-99% 15N] CRAMMER-3, 10 mM Citric-acid phosphate-4	90% H2O/10% D2O		6	ambient	298
8	3D HNCACB	0.5 mM [U-99% 13C; U-99% 15N] CRAMMER-3, 10 mM Citric-acid phosphate-4	90% H2O/10% D2O		6	ambient	298
9	3D HBHA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] CRAMMER-3, 10 mM Citric-acid phosphate-4	90% H2O/10% D2O		6	ambient	298
10	3D HN(CO)CA	0.5 mM [U-99% 13C; U-99% 15N] CRAMMER-3, 10 mM Citric-acid phosphate-4	90% H2O/10% D2O		6	ambient	298
11	3D 1H-15N NOESY	0.5 mM [U-99% 13C; U-99% 15N] CRAMMER-3, 10 mM Citric-acid phosphate-4	90% H2O/10% D2O		6	ambient	298
12	3D 1H-15N TOCSY	0.5 mM [U-99% 13C; U-99% 15N] CRAMMER-3, 10 mM Citric-acid phosphate-4	90% H2O/10% D2O		6	ambient	298

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

NMR Refinement
Method	Details	Software
SIMULATED ANNEALING, MOLECULAR DYNAMICS		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE, JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN
2	data analysis	CNS	1.1	BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE, JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN
3	structure solution	Sparky		Goddard
4	chemical shift assignment	Sparky		Goddard
5	chemical shift calculation	Sparky		Goddard
6	peak picking	Sparky		Goddard
7	structure solution	PSVS		Bhattacharya and Montelione
8	data analysis	PSVS		Bhattacharya and Montelione
9	structure solution	MOLMOL		Koradi, Billeter and Wuthrich
10	collection	MOLMOL		Koradi, Billeter and Wuthrich
11	data analysis	MOLMOL		Koradi, Billeter and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.