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BMRB: 25662

2N3Z

Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446

Authors

Liu, G., Lin, Y., Koga, N., Koga, R., Xiao, R., Janjua, H., Pederson, K., Acton, T.B., Kornhaber, G., Everett, J.K., Baker, D., Montelione, G.T.

Assembly

or446

Entity

1. or446 (polymer, Thiol state: not present), 99 monomers, 11353.96 Da Detail

MGRLVVVVTS EQLKEEVRKK FPQVEVRLVT TEEDAKQVIK EIQKKGVQKV VLVGVSEKLL QKIKQEANVQ VYRVTSNDEL EQVVKDVKGS GLEHHHHHH

Formula weight

11353.96 Da

Exptl. method

solution NMR

Refine. method

molecular dynamics, simulated annealing, distance geometry, null

Data set

RDCs, assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 93.9 %, Completeness: 91.5 %, Completeness (bb): 91.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.5 % (1100 of 1202)	91.8 % (579 of 631)	91.3 % (422 of 462)	90.8 % (99 of 109)
Backbone	91.4 % (541 of 592)	91.1 % (184 of 202)	92.1 % (269 of 292)	89.8 % (88 of 98)
Sidechain	91.9 % (647 of 704)	92.1 % (395 of 429)	91.3 % (241 of 264)	100.0 % (11 of 11)
Aromatic	38.1 % (16 of 42)	47.6 % (10 of 21)	28.6 % (6 of 21)
Methyl	99.3 % (135 of 136)	98.5 % (67 of 68)	100.0 % (68 of 68)

1. OR446

MGRLVVVVTS EQLKEEVRKK FPQVEVRLVT TEEDAKQVIK EIQKKGVQKV VLVGVSEKLL QKIKQEANVQ VYRVTSNDEL EQVVKDVKGS GLEHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.34 mM OR446.003, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR446.003		1.34 mM
2	D2O	natural abundance	10 %
3	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.34 mM OR446.003, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	OR446.003		1.34 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.34 mM OR446.003, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
7	OR446.003		1.34 mM
8	D2O	natural abundance	10 %
9	H2O	natural abundance	90 %

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: -0.14 ppm, Outliers: 2 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: -0.14 ppm, Outliers: 2 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: -0.06 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: 0.21 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N3Z, Strand ID: A Detail

RDC

136 RDC values in 2 lists
Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 Detail

Release date

2015-09-13

Related entities 1. or446, : 1 : 1 : 13 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC