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BMRB: 25018

2MQ8

Solution NMR Structure of DE NOVO DESIGNED PROTEIN LFR1 WITH FERREDOXIN FOLD, Northeast Structural Genomics Consortium (NESG) Target OR414

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

OR414

Entity

1. OR414 (polymer, Thiol state: not present), 112 monomers, 13090.55 Da Detail

MLTVEVEVKI TADDENKAEE IVKRVIDEVE REVQKQYPNA TITRTLTRDD GTVELRIKVK ADTEEKAKSI IKLIEERIEE ELRKRDPNAT ITRTVRTEVG SSWSLEHHHH HH

Formula weight

13090.55 Da

Exptl. method

solution NMR

Refine. method

distance geometry, molecular dynamics, simulated annealing

Data set

RDCs, assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 95.5 %, Completeness: 92.7 %, Completeness (bb): 92.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.7 % (1223 of 1319)	92.2 % (636 of 690)	93.4 % (479 of 513)	93.1 % (108 of 116)
Backbone	92.4 % (617 of 668)	92.0 % (206 of 224)	92.5 % (309 of 334)	92.7 % (102 of 110)
Sidechain	91.9 % (699 of 761)	91.0 % (424 of 466)	93.1 % (269 of 289)	100.0 % (6 of 6)
Aromatic	45.5 % (20 of 44)	45.5 % (10 of 22)	42.9 % (9 of 21)	100.0 % (1 of 1)
Methyl	100.0 % (144 of 144)	100.0 % (72 of 72)	100.0 % (72 of 72)

1. OR414

MLTVEVEVKI TADDENKAEE IVKRVIDEVE REVQKQYPNA TITRTLTRDD GTVELRIKVK ADTEEKAKSI IKLIEERIEE ELRKRDPNAT ITRTVRTEVG SSWSLEHHHH HH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.885 mM OR414.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR414	[U-99% 13C; U-98% 15N]	0.885 mM
2	H2O	natural abundance	90 %
3	D2O	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: 0.02 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: 0.02 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: -0.13 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: 0.3 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MQ8, Strand ID: A Detail

RDC

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

Release date

2014-08-24

Related entities 1. OR414, : 1 : 1 : 4 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC