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BMRB: 5237

Assignment of 1H, 13C, and 15N resonances of Type II R67 Dihydrofolate Reductase

Authors

Pitcher, W.H., DeRose, E.F., Mueller, G.A., Howell, E.E., London, R.E.

Assembly

Type II R67 Dihydrofolate Reductase

Entity

1. Type II R67 Dihydrofolate Reductase (polymer, Thiol state: all free), 78 monomers, 8446.308 × 4 Da Detail

MERSSNEVSN PVAGNFVFPS NATFGMGDRV RKKSGAAWQG QIVGWYCTNL TPEGYAVESE AHPGSVQIYP VAALERIN

Total weight

33785.23 Da

Max. entity weight

8446.308 Da

Source organism

Escherichia coli

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 76.9 %, Completeness: 60.9 %, Completeness (bb): 64.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	60.9 % (529 of 869)	66.8 % (300 of 449)	50.0 % (168 of 336)	72.6 % (61 of 84)
Backbone	64.4 % (295 of 458)	75.5 % (120 of 159)	52.7 % (119 of 226)	76.7 % (56 of 73)
Sidechain	59.7 % (287 of 481)	62.1 % (180 of 290)	56.7 % (102 of 180)	45.5 % (5 of 11)
Aromatic	28.0 % (23 of 82)	51.2 % (21 of 41)	0.0 % (0 of 39)	100.0 % (2 of 2)
Methyl	70.3 % (52 of 74)	67.6 % (25 of 37)	73.0 % (27 of 37)

1. Dihydrofolate reductase

MERSSNEVSN PVAGNFVFPS NATFGMGDRV RKKSGAAWQG QIVGWYCTNL TPEGYAVESE AHPGSVQIYP VAALERIN

Show sample condition

Sample

Temperature 298 (±0.1) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Dihydrofolate reductase	[U-13C; U-15N]	0.7 mM
2	sodium azide		6.0 mM
3	sodium phosphate		25 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹³C	water	protons	34.996 ppm	external	indirect	0.2515
¹⁵N	water	protons	120.002 ppm	external	indirect	0.1014

Referencing offset: -0.07 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹³C	water	protons	34.996 ppm	external	indirect	0.2515
¹⁵N	water	protons	120.002 ppm	external	indirect	0.1014

Referencing offset: -0.07 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹³C	water	protons	34.996 ppm	external	indirect	0.2515
¹⁵N	water	protons	120.002 ppm	external	indirect	0.1014

Referencing offset: -0.04 ppm, Outliers: 1 Detail

Release date

2003-12-07

Citation 1

NMR studies of the interaction of a type II dihydrofolate reductase with pyridine nucleotides reveal unexpected phosphatase and reductase activity
Pitcher, W.H., DeRose, E.F., Mueller, G.A., Howell, E.E., London, R.E.
Biochemistry (2003), 42, 11150-11160, PubMed 14503865 , DOI 10.1021/bi0349874 , Abstract

Show more 1 citaion

Citation 2

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 , Abstract

Hide non-primary 1 citaion

Related entities 1. Type II R67 Dihydrofolate Reductase, : 1 : 4 entities Detail

Experiments performed 7 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5237_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: bmr5237_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	577		76.9 (chain: 1, length: 78)
1	Chemical shift references	chemical_shift_reference	OK	3		No information

Assigned chemical shifts

Saveframe: shift_set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 78, Sequence coverage: 76.9%
- Total number of assignments
  - ¹³C chemical shifts: 161
  - ¹H chemical shifts: 350
  - ¹⁵N chemical shifts: 66
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
62	HIS	NE2	166.88
62	HIS	HE2	11.8
62	HIS	ND1	219.418
62	HIS	HD1	6.866

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	336	161	47.9
¹H chemical shifts	449	298	66.4
¹⁵N chemical shifts	88	64	72.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	156	60	38.5
¹H chemical shifts	159	120	75.5
¹⁵N chemical shifts	73	56	76.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	180	101	56.1
¹H chemical shifts	290	178	61.4
¹⁵N chemical shifts	15	8	53.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	39	26	66.7
¹H chemical shifts	39	25	64.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	39	0	0.0
¹H chemical shifts	41	21	51.2
¹⁵N chemical shifts	2	2	100.0

Keywords assignment, R67 dihydrofolate reductase

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Found 1 Document (0.476 seconds)

BMRB: 5237

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Type II R67 Dihydrofolate Reductase, : 1 : 4 entities Detail

Experiments performed 7 experiments Detail

Instrument

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Chemical shift validation 3 contents Detail