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BMRB: 25612

2N2U

Solution NMR Structure of DE NOVO DESIGNED Ferredoxin Fold PROTEIN sfr3, Northeast Structural Genomics Consortium (NESG) Target OR358

Authors

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

Assembly

OR358

Entity

1. OR358 (polymer, Thiol state: not present), 77 monomers, 8876.910 Da Detail

MVDLKIDVSD DEEAEKIIRE IREQWPKATV TRTNGDIKLD AQTEKEAEKM EKAVKKVKPN ATIRKTGGSL EHHHHHH

Formula weight

8876.91 Da

Exptl. method

solution NMR

Refine. method

distance geometry, simulated annealing, molecular dynamics, null

Data set

RDCs, assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 90.9 %, Completeness: 87.9 %, Completeness (bb): 88.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.9 % (798 of 908)	87.9 % (421 of 479)	88.0 % (307 of 349)	87.5 % (70 of 80)
Backbone	88.0 % (403 of 458)	88.4 % (137 of 155)	88.2 % (201 of 228)	86.7 % (65 of 75)
Sidechain	88.0 % (461 of 524)	87.7 % (284 of 324)	88.2 % (172 of 195)	100.0 % (5 of 5)
Aromatic	33.3 % (12 of 36)	33.3 % (6 of 18)	29.4 % (5 of 17)	100.0 % (1 of 1)
Methyl	100.0 % (80 of 80)	100.0 % (40 of 40)	100.0 % (40 of 40)

1. OR358

MVDLKIDVSD DEEAEKIIRE IREQWPKATV TRTNGDIKLD AQTEKEAEKM EKAVKKVKPN ATIRKTGGSL EHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.787 mM OR358.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR358	[U-13C; U-15N]	0.787 mM
2	H20	natural abundance	90 %
3	D20	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.787 mM OR358.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	OR358	[U-13C; U-15N]	0.787 mM
5	H20	natural abundance	90 %
6	D20	natural abundance	10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.787 mM OR358.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
7	OR358	[U-13C; U-15N]	0.787 mM
8	H20	natural abundance	90 %
9	D20	natural abundance	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: 0.1 ppm, Outliers: 4 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: 0.1 ppm, Outliers: 4 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: -0.05 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: 0.2 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N2U, Strand ID: A Detail

RDC

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

Release date

2015-09-13

Related entities 1. OR358, : 1 : 7 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC