BMRBj - BMREntryMaster

Found 1 Document (1.099 seconds)

BMRB: 7191

2HFV

1H, 13C, and 15N Chemical Shift Assignments for Pseudomonas aeruginosa Hypothetical Protein RPA1041: Northeast Structural Genomics Consortium target Pat90

Authors

Eletsky, A., Atreya, H.S., Liu, G., Sukumaran, D., Garcia, M., Yee, A., Arrowsmith, C., Szyperski, T.

Assembly

pat90 monomer

Entity

1. pat90 monomer (polymer, Thiol state: not present), 97 monomers, 10597.73 Da Detail

MGSSHHHHHH SSGRENLYFQ GHLRELLRTN DAVLLSAVGA LLDGADIGHL VLDQNMSILE GSLGVIPRRV LVHEDDLAGA RRLLTDAGLA HELRSDD

Formula weight

10597.73 Da

Source organism

Pseudomonas aeruginosa

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 87.6 %, Completeness: 83.5 %, Completeness (bb): 84.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.5 % (883 of 1058)	84.3 % (456 of 541)	81.7 % (340 of 416)	86.1 % (87 of 101)
Backbone	84.5 % (490 of 580)	85.7 % (174 of 203)	83.3 % (234 of 281)	85.4 % (82 of 96)
Sidechain	82.7 % (467 of 565)	83.4 % (282 of 338)	81.1 % (180 of 222)	100.0 % (5 of 5)
Aromatic	20.7 % (12 of 58)	31.0 % (9 of 29)	10.3 % (3 of 29)
Methyl	100.0 % (128 of 128)	100.0 % (64 of 64)	100.0 % (64 of 64)

1. pat90

MGSSHHHHHH SSGRENLYFQ GHLRELLRTN DAVLLSAVGA LLDGADIGHL VLDQNMSILE GSLGVIPRRV LVHEDDLAGA RRLLTDAGLA HELRSDD

Show sample condition

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.1), Details One equivalent was used for the unit of the component 'inhibitor cocktail' in the sample

#	Name	Isotope labeling	Type	Concentration
9	pat90	[U-7% 13C; U-100% 15N]	protein	0.5 mM
10	MOPS		buffer	10 mM
11	NaCl		salt	450 mM
12	NaN3			0.01 % w/w
13	ZnSO4			10 mM
14	DTT			10 mM
15	benzamidine			1 mM
16	inhibitor cocktail

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: 0.02 ppm, Outliers: 2 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: 0.02 ppm, Outliers: 2 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: -0.02 ppm, Outliers: 3 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: -0.06 ppm, Outliers: 2 Detail

Release date

2006-06-25

Citation

Solution NMR Structure of Pseudomonas aeruginosa Hypothetical Protein RPA1041
Eletsky, A., Atreya, H.S., Liu, G., Sukumaran, D., Garcia, M., Yee, A., Arrowsmith, C., Szyperski, T.
Proteins: Struct. Funct. Genet.

Related entities 1. pat90 monomer, : 1 : 5 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H15N_HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

2 2D 1H13C_HSQC (ali)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

3 2D 1H13C_HSQC (aro)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

4 2D CT-1H13C_HSQC (ali)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

5 null

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

7 (4,3)D GFT CABCA(CO)NHN

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

8 3D HAB(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

9 (4,3)D GFT HNNCABCA

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

10 (4,3)D GFT HCCH-COSY (ali)

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

11 3D (H)CCH-COSY (ali)

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

12 3D 15N-, 13Cali-, 13Caro-resolved NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

13 null

14 null

15 3D (H)CCH-TOCSY (ali)

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Temperature 298 (±0.1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	pat90	[U-100% 13C; U-100% 15N]	protein	0.5 mM
2	MOPS		buffer	10 mM
3	NaCl		salt	450 mM
4	NaN3			0.01 % w/w
5	ZnSO4			10 mM
6	DTT			10 mM
7	benzamidine			1 mM
8	inhibitor cocktail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr7191_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr7191_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chem_shift_list_1	Warning	993		85.6 (chain: 1, length: 97)
1	Chemical shift references	chemical_shift_referencing	OK	3		No information

Assigned chemical shifts

Saveframe: chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 97, Sequence coverage: 85.6%
- Total number of assignments
  - ¹H chemical shifts: 570
  - ¹³C chemical shifts: 337
  - ¹⁵N chemical shifts: 86
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	203	170	83.7
¹³C chemical shifts	194	159	82.0
¹⁵N chemical shifts	96	81	84.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	338	272	80.5
¹³C chemical shifts	222	178	80.2
¹⁵N chemical shifts	13	5	38.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	66	64	97.0
¹³C chemical shifts	66	63	95.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	541	442	81.7
¹³C chemical shifts	416	337	81.0
¹⁵N chemical shifts	109	86	78.9

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Found 1 Document (1.099 seconds)

BMRB: 7191

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. pat90 monomer, : 1 : 5 entities Detail

Experiments performed 15 experiments Detail

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Chemical shift validation 3 contents Detail