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BMRB: 5072

1JBJ

CD3 Epsilon and gamma Ectodomain Fragment Complex in Single-Chain Construct

Authors

Sun, Z.J., Kim, K.S., Wagner, G., Reinherz, E.L.

Assembly

CD3 Epsilon and gamma Ectodomain Fragment Complex

Entity

1. CD3 Epsilon and gamma Ectodomain Fragment Complex (polymer, Thiol state: all disulfide bound), 186 monomers, 20603.59 Da Detail

DDAENIEYKV SISGTSVELT CPLDSDENLK WEKNGQELPQ KHDKHLVLQD FSEVEDSGYY VCYTPASNKN TYLYLKARVG SADDAKKDAA KKDDAKKDDA KKDGSQTNKA KNLVQVDGSR GDGSVLLTCG LTDKTIKWLK DGSIISPLNA TKNTWNLGNN AKDPRGTYQC QGAKETSNPL QVYYRM

Formula weight

20603.59 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS21:SG	1:CYS62:SG
2	disulfide	sing	1:CYS129:SG	1:CYS170:SG

Source organism

Mus musculus

Exptl. method

NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 92.5 %, Completeness: 80.7 %, Completeness (bb): 89.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.7 % (1711 of 2121)	82.9 % (919 of 1109)	76.6 % (619 of 808)	84.8 % (173 of 204)
Backbone	89.9 % (993 of 1104)	88.7 % (336 of 379)	91.2 % (497 of 545)	88.9 % (160 of 180)
Sidechain	73.7 % (877 of 1190)	79.9 % (583 of 730)	64.4 % (281 of 436)	54.2 % (13 of 24)
Aromatic	49.2 % (62 of 126)	95.2 % (60 of 63)	0.0 % (0 of 60)	66.7 % (2 of 3)
Methyl	94.8 % (165 of 174)	94.3 % (82 of 87)	95.4 % (83 of 87)

1. CD3 epsilon and gamma ectodomain

Show sample condition

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.81 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.81 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.08 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.76 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 18 models in PDB: 1JBJ, Strand ID: A Detail

Release date

2001-07-08

Citation

Mechanisms contributing to T cell receptor signaling and assembly revealed by the solution structure of an ectodomain fragment of the CD3 epsilon gamma heterodimer
Sun, Z.J., Kim, K.S., Wagner, G., Reinherz, E.L.
Cell (2001), 105, 913-923, PubMed 11439187 , DOI 10.1016/s0092-8674(01)00395-6 , Abstract

Related entities 1. CD3 Epsilon and gamma Ectodomain Fragment Complex, : 1 : 24 entities Detail

Experiments performed 17 experiments Detail

1 HNCA

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

2 HN(CO)CA

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

3 HN(CA)CB

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

4 HN(COCA)CB

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

5 HNCO

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

6 HN(CA)CO

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

7 2D-NOESY

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

8 2D-TOCSY

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

9 H(CCO)NH

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

10 15N-NOESY

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

11 15N-TOCSY

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

12 13C-NOESY

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

13 13C-HCCHTOCSY

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

14 13C-HSQC

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

15 15N-HSQC

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

16 HNHA

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

17 HNHB

Instrument

#1 Model Varian INOVA (750 MHz)

#2 Model Bruker AVANCE (500 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-2H]	0.5 mM
2	sodium acetate		5 mM
3	H2O		90 %
4	D2O		10 %

Sample #2

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Concentration
5	CD3 epsilon and gamma ectodomain	0.5 mM
6	sodium acetate	5 mM
7	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
8	CD3 epsilon and gamma ectodomain	[U-15N; U-13C; U-70% 2H]	0.5 mM
9	sodium acetate		5 mM
10	H2O		90 %
11	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
12	CD3 epsilon and gamma ectodomain	[U-15N]	0.5 mM
13	sodium acetate		5 mM
14	H2O		90 %
15	D2O		10 %

Sample #5

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	CD3 epsilon and gamma ectodomain	[U-13C]	0.5 mM
17	sodium acetate		5 mM
18	D2O		100 %

Sample #6

Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	CD3 epsilon and gamma ectodomain	[U-10% 13C]	0.5 mM
20	sodium acetate		5 mM
21	D2O		100 %

nullKeywords C2-set immunoglobulin superfamily, H-bonded G strand pair, beta-sheet, single-chain

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BMRB: 5072

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Related entities 1. CD3 Epsilon and gamma Ectodomain Fragment Complex, : 1 : 24 entities Detail

Experiments performed 17 experiments Detail

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