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BMRB: 18474

2M1H

the pwwp domain of TFIIS2-1 from Trypanosoma brucei

Authors

Wang, R., Fan, K., Liao, S., Zhang, J., Tu, X.

Assembly

pwwp domain of TFIIS2-1

Entity

1. pwwp domain of TFIIS2-1 (polymer, Thiol state: not present), 118 monomers, 13228.33 Da Detail

MLQERVFHIN DRVWLKTGAN TWWPAKVTSV TGVEGVDGRS SETGTSTVTV LTYPGTQNKA TYKNVDSHSS AITFFEPSSE KAVTANEDLL QAIRNAEEDK ESNALRFEPT LEHHHHHH

Formula weight

13228.33 Da

Source organism

Trypanosoma brucei

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.9 %, Completeness: 68.9 %, Completeness (bb): 78.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	68.9 % (919 of 1333)	73.2 % (500 of 683)	59.5 % (311 of 523)	85.0 % (108 of 127)
Backbone	78.6 % (550 of 700)	91.2 % (217 of 238)	64.9 % (226 of 348)	93.9 % (107 of 114)
Sidechain	63.6 % (474 of 745)	63.6 % (283 of 445)	66.2 % (190 of 287)	7.7 % (1 of 13)
Aromatic	0.0 % (0 of 124)	0.0 % (0 of 62)	0.0 % (0 of 59)	0.0 % (0 of 3)
Methyl	87.3 % (110 of 126)	95.2 % (60 of 63)	79.4 % (50 of 63)

1. entity

MLQERVFHIN DRVWLKTGAN TWWPAKVTSV TGVEGVDGRS SETGTSTVTV LTYPGTQNKA TYKNVDSHSS AITFFEPSSE KAVTANEDLL QAIRNAEEDK ESNALRFEPT LEHHHHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

LACS Plot; CA

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.01 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2M1H, Strand ID: A Detail

Release date

2012-08-28

Citation

¹H, ¹³C and ¹³N resonance assignments of TbTFIIS2-2 PWWP domain from Trypanosoma brucei
Zhang, J., Dai, K., Liao, S., Tu, X.
Biomol. NMR Assign. (2013), 7, 207-209, PubMed 22836947 , DOI 10.1007/s12104-012-9411-0 , Abstract

Related entities 1. pwwp domain of TFIIS2-1, : 1 : 17 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

2 3D CBCA(CO)NH

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

3 3D HNCACB

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

4 3D HBHA(CO)NH

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

5 3D H(CCO)NH

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

6 3D C(CO)NH

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

7 3D 1H-15N NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

8 3D 1H-13C NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	Tbpwwp	[U-100% 13C; U-100% 15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %
4	Na2HPO4	natural abundance		25 mM
5	NaCl	natural abundance		150 mM
6	EDTA	natural abundance		2 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18474_2m1h.nef
Input source #2: Coordindates	2m1h.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MLQERVFHINDRVWLKTGANTWWPAKVTSVTGVEGVDGRSSETGTSTVTVLTYPGTQNKATYKNVDSHSSAITFFEPSSEKAVTANEDLLQAIRNAEEDK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MLQERVFHINDRVWLKTGANTWWPAKVTSVTGVEGVDGRSSETGTSTVTVLTYPGTQNKATYKNVDSHSSAITFFEPSSEKAVTANEDLLQAIRNAEEDK

-------110--------
ESNALRFEPTLEHHHHHH
||||||||||||||||||
ESNALRFEPTLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	118	0	0	100.0

Content subtype: combined_18474_2m1h.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	897		94.9 (chain: A, length: 118)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	790 (1)	noe	91.5 (chain: A, length: 118)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	109 (109)	.	70.3 (chain: A, length: 118)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 94.9%
- Total number of assignments
  - ¹H chemical shifts: 495
  - ¹³C chemical shifts: 295
  - ¹⁵N chemical shifts: 107
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- 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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 91.5%
- Total number of restraints: 790
- Weight of restraints: 1.0 (790)
- Potential type of restraints: square-well-parabolic (790)
- Range of distance target values: 2.0, 4.15 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 70.3%
- Total number of restraints: 109
- Total number of restraints per polymer type: 109
- Weight of restraints: 1.0 (109)
- Potential type of restraints: square-well-parabolic (109)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A