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BMRB: 15156

5LDE

Solid-State Protein Structure Determination with Proton-Detected Triple Resonance 3D Magic-Angle Spinning NMR Spectroscopy: Beta-1 Immunoglobulin Binding Domain of Protein G (GB1)

Authors

Zhou, D.H., Shea, J.J., Nieuwkoop, A.J., Franks, W., Wylie, B.J., Mullen, C., Sandoz, D., Rienstra, C.M.

Assembly

GB1

Entity

1. GB1 (polymer, Thiol state: not present), 56 monomers, 6222.757 Da Detail

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Formula weight

6222.757 Da

Source organism

Staphylococcus aureus

Exptl. method

solid-state NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 52.3 %, Completeness (bb): 68.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	52.3 % (330 of 631)	6.2 % (20 of 321)	100.0 % (248 of 248)	100.0 % (62 of 62)
Backbone	68.2 % (229 of 336)	7.8 % (9 of 116)	100.0 % (164 of 164)	100.0 % (56 of 56)
Sidechain	44.1 % (153 of 347)	5.4 % (11 of 205)	100.0 % (136 of 136)	100.0 % (6 of 6)
Aromatic	50.0 % (28 of 56)	0.0 % (0 of 28)	100.0 % (27 of 27)	100.0 % (1 of 1)
Methyl	56.3 % (36 of 64)	12.5 % (4 of 32)	100.0 % (32 of 32)

1. GB1

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Show sample condition

Sample #1

Pressure 1 atm, Temperature 278 K, Details Microcrystalline GB1

#	Name	Isotope labeling	Concentration
1	GB1	[U-100% 13C; U-100% 15N]	10 mg
2	Methyl Pentane diol	natural abundance	0.5 v/v
3	Isopropanol	natural abundance	0.25 v/v

Sample #2

Solvent system Solid Slurry, Pressure 1 atm, Temperature 278 K, Details Back exchanged with H20

#	Name	Isotope labeling	Concentration
4	GB1	[U-13C; U-15N; U-2H]	5 (±1.0) mg
5	isopropyl alcohol	natural abundance	50 %
6	(4R)-2-Methylpentane-2,4-diol	natural abundance	25 %
7	sodium phosphate	natural abundance	50 mM

Chem. Shift Complete2

Sequence coverage: 100.0 %, Completeness: 42.3 %, Completeness (bb): 60.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	42.3 % (534 of 1262)	15.3 % (98 of 642)	63.3 % (314 of 496)	98.4 % (122 of 124)
Backbone	60.4 % (406 of 672)	29.3 % (68 of 232)	69.2 % (227 of 328)	99.1 % (111 of 112)
Sidechain	26.4 % (183 of 694)	7.3 % (30 of 410)	52.2 % (142 of 272)	91.7 % (11 of 12)
Aromatic	30.4 % (34 of 112)	7.1 % (4 of 56)	53.7 % (29 of 54)	50.0 % (1 of 2)
Methyl	31.3 % (40 of 128)	9.4 % (6 of 64)	53.1 % (34 of 64)

1. GB1

MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK TFTVTE

Show sample condition

Sample #1

Pressure 1 atm, Temperature 281 (±2) K, pH 5.5, Details Microcrystalline GB1

#	Name	Isotope labeling	Concentration
1	GB1	[U-100% 13C; U-100% 15N]	10 mg
2	Methyl Pentane diol	natural abundance	0.5 v/v
3	Isopropanol	natural abundance	0.25 v/v

Sample #2

Solvent system Solid Slurry, Pressure 1 atm, Temperature 281 (±2) K, pH 5.5, Details Back exchanged with H20

#	Name	Isotope labeling	Concentration
4	GB1	[U-13C; U-15N; U-2H]	5 (±1.0) mg
5	isopropyl alcohol	natural abundance	50 %
6	(4R)-2-Methylpentane-2,4-diol	natural abundance	25 %
7	sodium phosphate	natural abundance	50 mM

Release date

2007-03-28

Citation 1

Solid-State Protein Structure Determination with Proton-Detected Triple Resonance 3D Magic-Angle Spinning NMR Spectroscopy
Zhou, D.H., Shea, J.J., Nieuwkoop, A.J., Franks, W., Wylie, B.J., Mullen, C., Sandoz, D., Rienstra, C.M.
Angew. Chem. Int. Ed.

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Citation 2

Magic-angle spinning solid-state NMR spectroscopy of the beta1 immunoglobulin binding domain of protein G (GB1): 15N and 13C chemical shift assignments and conformational analysis
Franks, W., Zhou, D.H., Wylie, B.J., Money, B.G., Graesser, D.T., Frericks, H.L., Sahota, G., Rienstra, C.M.
J. Am. Chem. Soc. (2005), 127, 12291-12305, PubMed 16131207 , DOI 10.1021/ja044497e , Abstract

Hide non-primary 1 citaion

Related entities 1. GB1, : 1 : 20 : 2 : 47 : 38 entities Detail

Interaction partners 1. GB1, : 1 interactors Detail

More details for 1 interactors identified by 1 citations