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BMRB: 15941

2K8D

Solution structure of a zinc-binding methionine sulfoxide reductase

Authors

Carella, M., Ohlenschlager, O., Gorlach, M.

Assembly

Methionine Sulfoxide Reductase

Entity

1. msrb (polymer, Thiol state: all free), 154 monomers, 17583.70 Da Detail

GSHMKDRIPI FSVAKNRVEM VERIELSDDE WREILDPEAF RVARKAGTEP PFTGKYHDLH DDGIYRCICC GTDLFDSETK FDSGTGWPSF YDVVSEHNIK LREDRSLGMV RCEVLCARCD AHLGHVFDDG PRPTGKRYCM NSAALKFIPR DQIG

2. ZN (non-polymer), 65.409 Da

Total weight

17649.107 Da

Max. entity weight

17583.7 Da

Source organism

Methanothermobacter thermautotrophicus

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry simulated annealing, energy minimisation

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.1 %, Completeness: 87.8 %, Completeness (bb): 91.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.8 % (1555 of 1771)	89.4 % (827 of 925)	84.7 % (588 of 694)	92.1 % (140 of 152)
Backbone	91.6 % (832 of 908)	94.9 % (296 of 312)	89.1 % (401 of 450)	92.5 % (135 of 146)
Sidechain	85.0 % (854 of 1005)	86.8 % (532 of 613)	82.1 % (317 of 386)	83.3 % (5 of 6)
Aromatic	58.7 % (94 of 160)	66.3 % (53 of 80)	51.3 % (40 of 78)	50.0 % (1 of 2)
Methyl	96.3 % (131 of 136)	97.1 % (66 of 68)	95.6 % (65 of 68)

1. msrb

GSHMKDRIPI FSVAKNRVEM VERIELSDDE WREILDPEAF RVARKAGTEP PFTGKYHDLH DDGIYRCICC GTDLFDSETK FDSGTGWPSF YDVVSEHNIK LREDRSLGMV RCEVLCARCD AHLGHVFDDG PRPTGKRYCM NSAALKFIPR DQIG

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 318 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	msrb	[U-15N]	1.2 mM
2	Na-phosphate	natural abundance	20 mM
3	NaCl	natural abundance	20 mM
4	beta-mercaptoethanol	natural abundance	5 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 318 K, pH 7.2

#	Name	Isotope labeling	Concentration
5	msrb	[U-13C; U-15N]	1.2 mM
6	Na-phosphate	natural abundance	20 mM
7	NaCl	natural abundance	20 mM
8	beta-mercaptoethanol	natural abundance	5 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	carbon	67.83 ppm	internal	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	[15N] ammonium chloride	nitrogen	24.93 ppm	internal	direct	1.0

Referencing offset: 1.52 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	carbon	67.83 ppm	internal	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	[15N] ammonium chloride	nitrogen	24.93 ppm	internal	direct	1.0

Referencing offset: 1.52 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	carbon	67.83 ppm	internal	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	[15N] ammonium chloride	nitrogen	24.93 ppm	internal	direct	1.0

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	carbon	67.83 ppm	internal	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	[15N] ammonium chloride	nitrogen	24.93 ppm	internal	direct	1.0

Referencing offset: 1.67 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K8D, Strand ID: A Detail

Release date

2009-10-12

Citation

Structure-function relationship in an archaebacterial methionine sulphoxide reductase B
Carella, M., Becher, J., Ohlenschlager, O., Ramachandran, R., Guhrs, K., Wellenreuther, G., Meyer-Klaucke, W., Heinemann, S.H., Gorlach, M.
Mol. Microbiol. (2011), 79, 342-358, PubMed 21219456 , DOI 10.1111/j.1365-2958.2010.07447.x , Abstract

Related entities 1. msrb, : 1 : 1 : 126 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC