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BMRB: 17701

3ZQD

20 NMR solution structures of Bacillus subtilis L,D-transpeptidase refined in water

Authors

Lecoq, L., Simorre, J., Bougault, C., Arthur, M., Hugonnet, J., Veckerle, C., Pessey, O.

Assembly

ykud no mutations

Entity

1. ykud no mutations (polymer, Thiol state: all free), 175 monomers, 18933.49 Da Detail

GRKLLTYQVK QGDTLNSIAA DFRISTAALL QANPSLQAGL TAGQSIVIPG LPDPYTIPYH IAVSIGAKTL TLSLNNRVMK TYPIAVGKIL TQTPTGEFYI INRQRNPGGP FGAYWLSLSK QHYGIHGTNN PASIGKAVSK GCIRMHNKDV IELASIVPNG TRVTINRGSH HHHHH

Formula weight

18933.49 Da

Source organism

Bacillus subtilis subsp. subtilis

Exptl. method

solution NMR

Refine. method

ARIA

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.9 %, Completeness: 92.9 %, Completeness (bb): 96.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.9 % (1858 of 2001)	91.2 % (943 of 1034)	93.9 % (735 of 783)	97.8 % (180 of 184)
Backbone	96.8 % (995 of 1028)	95.8 % (341 of 356)	97.2 % (494 of 508)	97.6 % (160 of 164)
Sidechain	89.8 % (1016 of 1131)	88.8 % (602 of 678)	91.0 % (394 of 433)	100.0 % (20 of 20)
Aromatic	76.8 % (106 of 138)	78.3 % (54 of 69)	75.0 % (51 of 68)	100.0 % (1 of 1)
Methyl	99.1 % (218 of 220)	99.1 % (109 of 110)	99.1 % (109 of 110)

1. ykud no mutations

GRKLLTYQVK QGDTLNSIAA DFRISTAALL QANPSLQAGL TAGQSIVIPG LPDPYTIPYH IAVSIGAKTL TLSLNNRVMK TYPIAVGKIL TQTPTGEFYI INRQRNPGGP FGAYWLSLSK QHYGIHGTNN PASIGKAVSK GCIRMHNKDV IELASIVPNG TRVTINRGSH HHHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.000 K, pH 6.500, Details 12.5mM MES 150mM NaCl pH6.5

#	Name	Isotope labeling	Concentration
1	ykud_no_mutations	[U-100% 13C; U-100% 15N]	0.7 mM
2	MES	natural abundance	12.5 mM
3	NaCl	natural abundance	150 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

LACS Plot; CA

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

Referencing offset: -0.23 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.23 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.09 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.33 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 3ZQD, Strand ID: A Detail

Heteronucl. T₁

145 T₁ values in 1 lists
Coherence Sz, Field strength (¹H) 599.667 MHz, Pressure 1 atm, Temperature 298.000 K, pH 6.500 Detail

Heteronucl. T₂

143 T₂ values in 1 lists
Coherence S(+,-), Field strength (¹H) 599.667 MHz, Pressure 1 atm, Temperature 298.000 K, pH 6.500 Detail

Heteronucl. NOE

149 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 599.667 MHz, Pressure 1 atm, Temperature 298.000 K, pH 6.500 Detail

Heteronucl. T₁/T₂

143 T₁/T₂ values in 1 lists
Field strength (¹H) 599.667 MHz, Pressure 1 atm, Temperature 298.000 K, pH 6.500 Detail

Release date

2012-05-21

Citation

Dynamics induced by β-lactam antibiotics in the active site of Bacillus subtilis L,D-transpeptidase
Lecoq, L., Bougault, C., Hugonnet, J., Veckerle, C., Pessey, O., Arthur, M., Simorre, J.
Structure (2012), 20, 850-861, PubMed 22579252 , DOI 10.1016/j.str.2012.03.015 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 18037 released on 2012-05-21
Title NMR STRUCTURE OF THE IMIPENEM-ACYLATED L,D-TRANSPEPTIDASE FROM BACILLUS SUBTILIS

Related entities 1. ykud no mutations, : 1 : 2 : 1 : 18 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC/HMQC