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BMRB: 25067

2MRA

Solution NMR Structure of De novo designed protein, Northeast Structural Genomics Consortium (NESG) Target OR459

Authors

Pulavarti, S.VSRK., Kipnis, Y., Sukumaran, D., Maglaqui, M., Janjua, H., Mao, L., Xiao, R., Kornhaber, G., Baker, D., Montelione, G., Szyperski, T.

Assembly

NESG Target OR459

Entity

1. NESG Target OR459 (polymer, Thiol state: all free), 117 monomers, 13375.07 Da Detail

MAGKELRVEI KIDCGNDDKE TTYDLYFSKA EEAKELLKKV AEKAADKIKK QGCKRVKIRF EKKGLDDDAR KKAKKWALEV ANKIANELGA KQSTTTTDGD TFEVEVILEL EHHHHHH

Formula weight

13375.07 Da

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.9 %, Completeness: 91.4 %, Completeness (bb): 90.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.4 % (1274 of 1394)	91.1 % (668 of 733)	92.6 % (498 of 538)	87.8 % (108 of 123)
Backbone	90.7 % (637 of 702)	89.2 % (214 of 240)	93.0 % (321 of 345)	87.2 % (102 of 117)
Sidechain	92.5 % (743 of 803)	92.1 % (454 of 493)	93.1 % (283 of 304)	100.0 % (6 of 6)
Aromatic	65.9 % (54 of 82)	65.9 % (27 of 41)	65.0 % (26 of 40)	100.0 % (1 of 1)
Methyl	99.2 % (121 of 122)	98.4 % (60 of 61)	100.0 % (61 of 61)

1. OR459

MAGKELRVEI KIDCGNDDKE TTYDLYFSKA EEAKELLKKV AEKAADKIKK QGCKRVKIRF EKKGLDDDAR KKAKKWALEV ANKIANELGA KQSTTTTDGD TFEVEVILEL EHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.17 mM OR459.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	H2O	natural abundance	90 (±0.005) %
2	D2O	natural abundance	10 %
3	OR459.005	[U-13C,15N]	1.17 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.17 mM OR459.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	OR459.005	[5% 13C; U-15N]	1.17 mM

LACS Plot; CA

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

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.16 ppm, Outliers: 3 Detail

LACS Plot; CO

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

Referencing offset: 0.04 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-09-14

Related entities 1. NESG Target OR459, : 1 : 10 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC