BMRB: 17283

Sequence-specific 1H, 13C and 15N assignments of the phosphoesterase (PE) domain of Pseudomonas aeruginosa DNA ligase D (LigD)

Authors

Dutta, K., Natarajan, A., Ghose, R.

Assembly

Pae177

Entity

1. Pae177 (polymer, Thiol state: all free), 177 monomers, 20220.62 Da Detail

MPSSKPLAEY ARKRDFRQTP EPSGRKPRKD STGLLRYCVQ KHDASRLHYD FRLELDGTLK SWAVPKGPCL DPAVKRLAVQ VEDHPLDYAD FEGSIPQGHY GAGDVIVWDR GAWTPLDDPR EGLEKGHLSF ALDGEKLSGR WHLIRTNLRG KQSQWFLVKA KDGEARSLDR FDVLKER

Formula weight

20220.62 Da

Source organism

Pseudomonas aeruginosa

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.7 %, Completeness: 69.3 %, Completeness (bb): 90.2 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	69.3 % (1452 of 2095)	64.4 % (712 of 1105)	72.2 % (587 of 813)	86.4 % (153 of 177)
Backbone	90.2 % (936 of 1038)	87.7 % (313 of 357)	92.1 % (475 of 516)	89.7 % (148 of 165)
Sidechain	54.3 % (662 of 1219)	52.7 % (394 of 748)	57.3 % (263 of 459)	41.7 % (5 of 12)
Aromatic	17.9 % (33 of 184)	33.7 % (31 of 92)	0.0 % (0 of 87)	40.0 % (2 of 5)
Methyl	70.4 % (114 of 162)	82.7 % (67 of 81)	58.0 % (47 of 81)

1. Pae177

MPSSKPLAEY ARKRDFRQTP EPSGRKPRKD STGLLRYCVQ KHDASRLHYD FRLELDGTLK SWAVPKGPCL DPAVKRLAVQ VEDHPLDYAD FEGSIPQGHY GAGDVIVWDR GAWTPLDDPR EGLEKGHLSF ALDGEKLSGR WHLIRTNLRG KQSQWFLVKA KDGEARSLDR FDVLKER

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Pae177	[U-100% 15N]		300 uM
2	D20	natural abundance		10 %
3	H20	natural abundance		90 %
4	Bis-Tris	natural abundance		50 mM
5	NaCl	natural abundance		200 mM
6	DTT	natural abundance		5 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
7	Pae177	[U-100% 13C; U-100% 15N]		300 uM
8	D20	natural abundance		10 %
9	H20	natural abundance		90 %
10	Bis-Tris	natural abundance		50 mM
11	NaCl	natural abundance		200 mM
12	DTT	natural abundance		5 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
13	Pae177	[U-13C; U-15N; U-2H]		300 uM
14	D20	natural abundance		10 %
15	H20	natural abundance		90 %
16	Bis-Tris	natural abundance		50 mM
17	NaCl	natural abundance		200 mM
18	DTT	natural abundance		5 mM

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LACS Plot; CA

Referencing offset: -0.19 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	water	protons	4.75 ppm	na	indirect	0.2514495
1H	water	protons	4.75 ppm	na	direct	1.0
15N	water	protons	4.75 ppm	na	indirect	0.101329

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LACS Plot; CB

Referencing offset: -0.19 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	water	protons	4.75 ppm	na	indirect	0.2514495
1H	water	protons	4.75 ppm	na	direct	1.0
15N	water	protons	4.75 ppm	na	indirect	0.101329

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LACS Plot; HA

Referencing offset: -0.1 ppm, Outliers: 2 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	protons	4.75 ppm	na	indirect	0.2514495
1H	water	protons	4.75 ppm	na	direct	1.0
15N	water	protons	4.75 ppm	na	indirect	0.101329

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LACS Plot; CO

Referencing offset: 0.51 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	protons	4.75 ppm	na	indirect	0.2514495
1H	water	protons	4.75 ppm	na	direct	1.0
15N	water	protons	4.75 ppm	na	indirect	0.101329

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Protein Blocks Logo

Calculated from 15 models in PDB: 2LJ6, Strand ID: A Detail

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Release date

2011-01-17

Citation

Sequence-specific 1H, 13C and 15N assignments of the phosphoesterase (PE) domain of Pseudomonas aeruginosa DNA ligase D (LigD)
Dutta, K., Natarajan, A., Nair, P.A., Shuman, S., Ghose, R.
Biomol. NMR Assign. (2011), 5, 151-155, PubMed 21213076 , DOI 10.1007/s12104-010-9289-7 , Abstract

Related entities 1. Pae177, : 1 : 1 : 2 : 6 entities Detail

Experiments performed 16 experiments Detail