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BMRB: 6838


6838
1G68
1H, 13C and 15N backbone resonance assignment for PSE-4, a 29.5 kDa class A beta-lactamase from Pseudomonas aeruginosa
Authors
Morin, S., Levesque, R.C., Gagne, S.M.
Assembly
PSE-4
Entity
1. PSE-4 (polymer, Thiol state: all disulfide bound), 271 monomers, 29526.89 Da Detail

SSSKFQQVEQ DVKAIEVSLS ARIGVSVLDT QNGEYWDYNG NQRFPLTSTF KTIACAKLLY DAEQGKVNPN STVEIKKADL VTYSPVIEKQ VGQAITLDDA CFATMTTSDN TAANIILSAV GGPKGVTDFL RQIGDKETRL DRIEPDLNEG KLGDLRDTTT PKAIASTLNK FLFGSALSEM NQKKLESWMV NNQVTGNLLR SVLPAGWNIA DRSGAGGFGA RSITAVVWSE HQAPIIVSIY LAQTQASMEE RNDAIVKIGH SIFDVYTSQS R


Formula weight
29526.89 Da
Entity Connection
disulfide 1 Detail
IDTypeValue orderAtom ID 1Atom ID 2
1disulfidesing1:CYS55:SG1:CYS101:SG

Source organism
Pseudomonas aeruginosa
Exptl. method
solution NMR
Data set
assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation, H_exch_protection_factors, H_exch_rates, order_parameters
Chem. Shift Complete
Sequence coverage: 99.6 %, Completeness: 48.9 %, Completeness (bb): 83.1 % Detail
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Polymer type: polypeptide(L)

Total1H13C15N
All48.9 % (1501 of 3071)26.5 % (419 of 1583)68.8 % (820 of 1191)88.2 % (262 of 297)
Backbone83.1 % (1338 of 1610)54.1 % (299 of 553)98.1 % (779 of 794)98.9 % (260 of 263)
Sidechain23.9 % (409 of 1713)11.7 % (120 of 1030)44.2 % (287 of 649) 5.9 % (2 of 34)
Aromatic 4.1 % (8 of 194) 4.1 % (4 of 97) 4.3 % (4 of 93) 0.0 % (0 of 4)
Methyl20.3 % (67 of 330)15.8 % (26 of 165)24.8 % (41 of 165)

1. PSE-4 mature enzyme

SSSKFQQVEQ DVKAIEVSLS ARIGVSVLDT QNGEYWDYNG NQRFPLTSTF KTIACAKLLY DAEQGKVNPN STVEIKKADL VTYSPVIEKQ VGQAITLDDA CFATMTTSDN TAANIILSAV GGPKGVTDFL RQIGDKETRL DRIEPDLNEG KLGDLRDTTT PKAIASTLNK FLFGSALSEM NQKKLESWMV NNQVTGNLLR SVLPAGWNIA DRSGAGGFGA RSITAVVWSE HQAPIIVSIY LAQTQASMEE RNDAIVKIGH SIFDVYTSQS R

Show sample condition
Sample #1

Solvent system 90% H2O/10% D2O, Temperature 303.15 (±0.1) K, pH 6.65 (±0.05), Details PSE-4 0.6 mM (U-98% 13C, U-96% 15N) DSS 0.1 mM Imidazole 3 mM Sodium azide 0.1% D2O 10% H2O 90% Protease inhibitors cocktail pH 6.65


#NameIsotope labelingTypeConcentration
1PSE-4[U-98% 13C; U-96% 15N]protein0.6 mM
2DSSnatural abundance0.1 mM
3Imidazolenatural abundance3 mM
4Sodium azidenatural abundance0.1 %
5D2Onatural abundance10 %
6H2Onatural abundance90 %
7Protease inhibitors cocktailnatural abundance0.1 mM
Sample #2

Solvent system 90% H2O/10% D2O, Temperature 303.15 (±0.1) K, pH 6.65 (±0.05), Details PSE-4 0.6 mM (U-91% 2H, U-98% 13C, U-96% 15N) DSS 0.1 mM Imidazole 3 mM Sodium azide 0.1% D2O 10% H2O 90% Protease inhibitors cocktail pH 6.65


#NameIsotope labelingTypeConcentration
8PSE-4[U-91% 2H; U-98% 13C; U-96% 15N]protein0.6 mM
9DSSnatural abundance0.1 mM
10Imidazolenatural abundance3 mM
11Sodium azidenatural abundance0.1 %
12D2Onatural abundance10 %
13H2Onatural abundance90 %
14Protease inhibitors cocktailnatural abundance0.1 mM

LACS Plot; CA
Referencing offset: -0.15 ppm, Outliers: 5 Detail
LACS Plot; CB
Referencing offset: -0.15 ppm, Outliers: 5 Detail
LACS Plot; CO
Referencing offset: -0.02 ppm, Outliers: 2 Detail
Heteronucl. T1
703 T1 values in 3 lists
Coherence Sz, Field strength (1H) 500 MHz, 600 MHz, 800 MHz, Temperature 304.65 (±0.1) K, pH 6.65 (±0.05) Detail
Heteronucl. T2
701 T2 values in 3 lists
Coherence S(+,-), Field strength (1H) 500 MHz, 600 MHz, 800 MHz, Temperature 304.65 (±0.1) K, pH 6.65 (±0.05) Detail
Heteronucl. NOE
703 NOE values in 3 lists
Value type relative intensities, Field strength (1H) 500 MHz, 600 MHz, 800 MHz, Temperature 304.65 (±0.1) K, pH 6.65 (±0.05) Detail
Heteronucl. T1/T2
701 T1/T2 values in 3 lists
Field strength (1H) 500 MHz, 600 MHz, 800 MHz, Temperature 304.65 (±0.1) K, pH 6.65 (±0.05) Detail
Order parameters
230 S2 values in 1 lists
Temperature 304.65 (±0.1) K, pH 6.65 (±0.05) Detail
1H exch. protect.
262 values in 1 lists
Temperature 304.65 (±0.1) K, pH 6.65 (±0.05) Detail
1H exchange rate
420 kex values in 2 lists
Temperature 304.65 (±0.1) K, pH 6.65 (±0.05), 7.85 (±0.05) Detail
Release date
2006-05-01
Citation 1
NMR dynamics of PSE-4 beta-lactamase: an interplay of ps-ns order and mus-ms motions in the active site
Morin, S., Gagne, S.M.
Biophys. J. (2009), 96, 4681-4691, PubMed 19486690 , DOI 10.1016/j.bpj.2009.02.068 ,
Show more 6 citaions
Citation 2
Smartnotebook: a semi-automated approach to protein sequential NMR resonance assignments
Slupsky, C.M., Boyko, R.F., Booth, V.K., Sykes, B.D.
J. Biomol. NMR (2003), 27, 313-321, PubMed 14512729 ,
Citation 3
NMRView: A computer program for the visualization and analysis of NMR data
Johnson, B.A., Blevins, R.A.
J. Biomol. NMR (1994), 4, 603-614
Citation 4
NMRPipe: a multidimensional spectral processing system based on UNIX pipes
Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A.
J. Biomol. NMR (1995), 6, 277-293, PubMed 8520220 ,
Citation 5
Carbenicillin-resistant pseudomonas
Newsom, S.W.B.
Lancet (1969), 2, 1141-1141, PubMed 4188085 ,
Citation 6
Insights into the molecular basis for the carbenicillinase activity of PSE-4 beta-lactamase from crystallographic and kinetic studies
Lim, D., Sanschagrin, F., Passmore, L., De Castro, L., Levesque, R.C., Strynadka, N.C.
Biochemistry (2001), 40, 395-402, PubMed 11148033 , DOI: ,
Citation 7
1H, 13C, and 15N backbone resonance assignments for PSE-4, a 29.5 kDa class A beta-lactamase from Pseudomonas aeruginosa
Morin, S., Levesque, R.C., Gagne, S.M.
J. Biomol. NMR (2006), 36 Suppl 1, 11-11, PubMed 16642403 , DOI 10.1007/s10858-005-5343-7 ,
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Related entities 1. PSE-4, : 1 : 1 : 1 : 2 : 165 entities Detail
More details for 170 related entities
Experiments performed 12 experiments Detail
Chemical shift validation 3 contents Detail
Keywords antibiotic resistance, backbone dynamics, class A beta-lactamase, liquid-state NMR, PSE-4, Pseudomonas aeruginosa, nmr chemical shift assignment, visualization and analysis of nmr data, processing nmr data, Carbenicillin-resistant pseudomonas, PSE-4 crystal structure, chemical shift assignment