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BMRB: 11544

2RU4

DESIGNED ARMADILLO REPEAT PROTEIN SELF-ASSEMBLED COMPLEX (YIIM2-MAII)

Authors

Zerbe, O., Christen, M.T., Plueckthun, A., Watson, R.W.

Assembly

ARMADILLO REPEAT PROTEIN SELF-ASSEMBLED COMPLEX (YIIM2-MAII)

Entity

1. YM2 (polymer, Thiol state: not present), 115 monomers, 12191.51 Da Detail

GELPQMTQQL NSDDMQEQLS ATRKFSQILS DGNEQIQAVI DAGALPALVQ LLSSPNEQIL QEALWALSNI ASGGNEQIQA VIDAGALPAL VQLLSSPNEQ ILQEALWALS NIASG

2. MA (polymer, Thiol state: not present), 84 monomers, 9096.004 Da Detail

GNEQIQAVID AGALPALVQL LSSPNEQILQ EALWALSNIA SGGNEQKQAV KEAGALEKLE QLQSHENEKI QKEAQEALEK LQSH

Total weight

21287.514 Da

Max. entity weight

12191.51 Da

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 59.8 %, Completeness: 45.8 %, Completeness (bb): 51.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	45.8 % (1032 of 2254)	44.7 % (524 of 1173)	45.9 % (388 of 846)	51.1 % (120 of 235)
Backbone	51.3 % (605 of 1180)	52.1 % (210 of 403)	49.9 % (292 of 585)	53.6 % (103 of 192)
Sidechain	41.2 % (520 of 1261)	40.8 % (314 of 770)	42.2 % (189 of 448)	39.5 % (17 of 43)
Aromatic	7.4 % (4 of 54)	7.4 % (2 of 27)	0.0 % (0 of 24)	66.7 % (2 of 3)
Methyl	46.2 % (121 of 262)	47.3 % (62 of 131)	45.0 % (59 of 131)

1. YM2

GELPQMTQQL NSDDMQEQLS ATRKFSQILS DGNEQIQAVI DAGALPALVQ LLSSPNEQIL QEALWALSNI ASGGNEQIQA VIDAGALPAL VQLLSSPNEQ ILQEALWALS NIASG

2. MA

GNEQIQAVID AGALPALVQL LSSPNEQILQ EALWALSNIA SGGNEQKQAV KEAGALEKLE QLQSHENEKI QKEAQEALEK LQSH

Show sample condition

Sample

Solvent system 88% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	YM2	[U-13C; U-15N]	protein	1.0 mM
2	MA	natural abundance	protein	1.5 mM
3	sodium phosphate	natural abundance	buffer	50 mM
4	sodium chloride	natural abundance	salt	150 mM
5	glycerol	natural abundance	solvent	2 %
6	TMSP	natural abundance		1 mM
7	sodium azide	natural abundance		0.02 %
8	H2O		solvent	88 %
9	D2O		solvent	10 %

Chem. Shift Complete2

Sequence coverage: 52.3 %, Completeness: 44.8 %, Completeness (bb): 48.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	44.8 % (2018 of 4508)	44.4 % (1042 of 2346)	44.2 % (748 of 1692)	48.5 % (228 of 470)
Backbone	48.5 % (1145 of 2360)	49.9 % (402 of 806)	46.6 % (545 of 1170)	51.6 % (198 of 384)
Sidechain	41.8 % (1054 of 2522)	41.6 % (640 of 1540)	42.9 % (384 of 896)	34.9 % (30 of 86)
Aromatic	5.6 % (6 of 108)	5.6 % (3 of 54)	0.0 % (0 of 48)	50.0 % (3 of 6)
Methyl	45.0 % (236 of 524)	45.8 % (120 of 262)	44.3 % (116 of 262)

1. YM2

GELPQMTQQL NSDDMQEQLS ATRKFSQILS DGNEQIQAVI DAGALPALVQ LLSSPNEQIL QEALWALSNI ASGGNEQIQA VIDAGALPAL VQLLSSPNEQ ILQEALWALS NIASG

2. MA

GNEQIQAVID AGALPALVQL LSSPNEQILQ EALWALSNIA SGGNEQKQAV KEAGALEKLE QLQSHENEKI QKEAQEALEK LQSH

Show sample condition

Sample #1

Solvent system 88% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	YM2	[U-13C; U-15N]	protein	1.0 mM
2	MA	natural abundance	protein	1.5 mM
3	sodium phosphate	natural abundance	buffer	50 mM
4	sodium chloride	natural abundance	salt	150 mM
5	glycerol	natural abundance	solvent	2 %
6	TMSP	natural abundance		1 mM
7	sodium azide	natural abundance		0.02 %
8	H2O		solvent	88 %
9	D2O		solvent	10 %

Sample #2

Solvent system 88% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
10	YM2	natural abundance	protein	0.90 mM
11	MA	[U-13C; U-15N]	protein	0.75 mM
12	sodium phosphate	natural abundance	buffer	50 mM
13	sodium chloride	natural abundance	salt	150 mM
14	glycerol	natural abundance	solvent	2 %
15	TMSP	natural abundance		1 mM
16	sodium azide	natural abundance		0.02 %
17	H2O		solvent	88 %
18	D2O		solvent	10 %

LACS Plot; CA

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

Referencing offset: -0.22 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.22 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.12 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: -0.1 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2RU4, Strand ID: A, B Detail

Release date

2014-07-20

Citation

Spontaneous self-assembly of engineered armadillo repeat protein fragments into a folded structure
Watson, R.W., Christen, M.T., Ewald, C., Bumback, F., Reichen, C., Mihajlovic, M., Schmidt, E., Guntert, P., Caflisch, A., Plueckthun, A., Zerbe, O.
Structure (2014), 22, 985-995, PubMed 24931467 , DOI 10.1016/j.str.2014.05.002 , Abstract

Related entities 1. YM2, : 1 : 20 : 776 entities Detail

Related entities 2. MA, : 3 : 12 : 3 : 1215 entities Detail

Experiments performed 25 experiments Detail

1 2D 1H-15N HSQC