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BMRB: 25063

8Y0S

The backbone chemical shift assignments of [ZnZn]-IMP-1 metallo-beta-lactamase

Authors

Carruthers, T.J., Otting, G.

Assembly

[ZnZn]-IMP-1

Entity

1. IMP-1 (polymer, Thiol state: all other bound), 233 monomers, 25619.98 Da Detail

MASMTGESLP DLKIEKLDEG VYVHTSFEEV NGWGVVPKHG LVVLVNAEAY LIDTPFTAKD TEKLVTWFVE RGYKIKGSIS SHFHSDSTGG IEWLNSRSIP TYASELTNEL LKKDGKVQAT NSFSGVNYWL VKNKIEVFYP GPGHTPDNVV VWLPERKILF GGCFIKPYGL GNLGDANIEA WPKSAKLLKS KYGKAKLVVP SHSEVGDASL LKLTLEQAVK GLNESKKPSK PSN

2. ZINC ION (non-polymer), 65.409 × 2 Da

Total weight

25750.799 Da

Max. entity weight

25619.98 Da

Entity Connection

na 6 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:HIS82:ND1	2:ZN1:ZN
2	na	sing	1:HIS84:NE2	2:ZN1:ZN
3	na	sing	1:HIS144:NE2	2:ZN1:ZN
4	na	sing	1:ASP86:OD2	2:ZN1:ZN
5	na	sing	1:CYS163:SG	2:ZN1:ZN
6	na	sing	1:HIS202:NE2	2:ZN1:ZN

Source organism

Pseudomonas aeruginosa

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.0 %, Completeness: 43.8 %, Completeness (bb): 75.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	43.8 % (1199 of 2736)	25.9 % (367 of 1418)	58.2 % (627 of 1078)	85.4 % (205 of 240)
Backbone	75.1 % (1030 of 1372)	52.1 % (247 of 474)	85.7 % (581 of 678)	91.8 % (202 of 220)
Sidechain	22.4 % (353 of 1576)	12.7 % (120 of 944)	37.6 % (230 of 612)	15.0 % (3 of 20)
Aromatic	12.1 % (29 of 240)	15.8 % (19 of 120)	8.8 % (10 of 114)	0.0 % (0 of 6)
Methyl	21.6 % (58 of 268)	19.4 % (26 of 134)	23.9 % (32 of 134)

1. IMP-1

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.500, Details Recombinant uniformly 13C/15N-labelled protein expressed in vivo

#	Name	Isotope labeling	Concentration
1	[ZnZn]IMP-1	[U-13C; U-15N]	0.4 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.500, Details Recombinant uniformly 2H/13C/15N-labelled protein produced using cell-free protein synthesis

#	Name	Isotope labeling	Concentration
6	[ZnZn]IMP-1	[U-13C; U-15N; U-2H]	0.4 mM
7	MES	natural abundance	20 mM
8	sodium chloride	natural abundance	100 mM
9	H2O	natural abundance	90 %
10	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	H	4.615 ppm	internal	direct	1.0
¹³C	HDO	H	4.615 ppm	internal	indirect	0.2514495
¹⁵N	HDO	H	4.615 ppm	internal	indirect	0.1013291

Referencing offset: 0.26 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	H	4.615 ppm	internal	direct	1.0
¹³C	HDO	H	4.615 ppm	internal	indirect	0.2514495
¹⁵N	HDO	H	4.615 ppm	internal	indirect	0.1013291

Referencing offset: 0.26 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	H	4.615 ppm	internal	direct	1.0
¹³C	HDO	H	4.615 ppm	internal	indirect	0.2514495
¹⁵N	HDO	H	4.615 ppm	internal	indirect	0.1013291

Referencing offset: 0.12 ppm, Outliers: 5 Detail

Release date

2014-08-25

Citation

Iron(III) located in the dinuclear metallo-β-lactamase IMP-1 by pseudocontact shifts
Carruthers, T.J., Carr, P.D., Loh, C., Jackson, C.J., Otting, G.
Angew. Chem Int Ed Engl. (2014), 53, 14269-14272, PubMed 25320022 , DOI 10.1002/anie.201408693 , Abstract