BMRB: 16208

NmerAHg

Authors

Doetsch, V.

Assembly

NmerAHg

Entity

1. NmerA (polymer, Thiol state: all other bound), 69 monomers, 6911.944 Da Detail

MTHLKITGMT CDSCAAHVKE ALEKVPGVQS ALVSYPKGTA QLAIVPGTSP DALTAAVAGL GYKATLADA

2. HG (non-polymer), 200.590 Da

Total weight

7112.5337 Da

Max. entity weight

6911.944 Da

Exptl. method

solution NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.6 %, Completeness: 81.6 %, Completeness (bb): 79.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	81.6 % (587 of 719)	93.1 % (337 of 362)	65.5 % (190 of 290)	89.6 % (60 of 67)
Backbone	79.3 % (322 of 406)	94.3 % (132 of 140)	64.7 % (130 of 201)	92.3 % (60 of 65)
Sidechain	84.8 % (319 of 376)	92.3 % (205 of 222)	75.0 % (114 of 152)	0.0 % (0 of 2)
Aromatic	37.5 % (9 of 24)	75.0 % (9 of 12)	0.0 % (0 of 12)
Methyl	89.0 % (89 of 100)	96.0 % (48 of 50)	82.0 % (41 of 50)

1. NmerA

MTHLKITGMT CDSCAAHVKE ALEKVPGVQS ALVSYPKGTA QLAIVPGTSP DALTAAVAGL GYKATLADA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7, Details phosphate buffer, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	NmerA	[U-100% 13C; U-100% 15N]		1 mM
2	Hg	natural abundance		1 mM
3	phosphate buffer	natural abundance		50 mM

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LACS Plot; CA

Referencing offset: 1.89 ppm, Outliers: 3 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.251
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.101

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LACS Plot; CB

Referencing offset: 1.89 ppm, Outliers: 3 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.251
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.101

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LACS Plot; HA

Referencing offset: 0.03 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.251
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.101

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Protein Blocks Logo

Calculated from 20 models in PDB: 2KT3, Strand ID: A Detail

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Release date

2010-09-09

Citation

NmerA of Tn501 mercuric ion reductase: structural modulation of the pKa values of the metal binding cysteine thiols
Ledwidge, R., Hong, B., Dotsch, V., Miller, S.M.
Biochemistry (2010), 49, 8988-8998, PubMed 20828160 , DOI 10.1021/bi100537f , Abstract

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. NmerA, : 1 : 2 : 314 entities Detail

Experiments performed 3 experiments Detail