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BMRB: 17104

2L1S

YP_001336205.1

Authors

Wahab, A., Serrano, P., Geralt, M., Wilson, I., Wuthrich, K.

Assembly

YP 001336205

Entity

1. YP 001336205 (polymer, Thiol state: not present), 83 monomers, 9489.493 Da Detail

GAAGIDQYAL KEFTADFTQF HIGDTVPAMY LTPEYNIKQW QQRNLPAPDA GSHWTYMGGN YVLITDTEGK ILKVYDGEIF YHR

Formula weight

9489.493 Da

Source organism

Klebsiella pneumoniae

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 90.1 %, Completeness (bb): 83.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.1 % (885 of 982)	97.2 % (491 of 505)	79.1 % (307 of 388)	97.8 % (87 of 89)
Backbone	83.7 % (410 of 490)	98.8 % (168 of 170)	68.5 % (165 of 241)	97.5 % (77 of 79)
Sidechain	96.8 % (549 of 567)	96.4 % (323 of 335)	97.3 % (216 of 222)	100.0 % (10 of 10)
Aromatic	91.7 % (121 of 132)	90.9 % (60 of 66)	92.2 % (59 of 64)	100.0 % (2 of 2)
Methyl	95.2 % (80 of 84)	95.2 % (40 of 42)	95.2 % (40 of 42)

1. YP 001336205.1

GAAGIDQYAL KEFTADFTQF HIGDTVPAMY LTPEYNIKQW QQRNLPAPDA GSHWTYMGGN YVLITDTEGK ILKVYDGEIF YHR

Show sample condition

Sample

Solvent system 20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	YP_001336205.1	[U-98% 13C; U-98% 15N]		1.4 mM
2	sodium phosphate buffer	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.005 mM
5	D2O	[U-99% 2H]		5 %

LACS Plot; CA

Referencing offset: 0.05 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: 0.05 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.09 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L1S, Strand ID: A Detail

Release date

2010-08-17

Citation

NMR structure of the Klebsiella pneumoniae protein YP_001336205
Wahab, A., Serrano, P., Geralt, M., Wuthrich, K.
Not known

Related entities 1. YP 001336205, : 1 : 3 entities Detail

Experiments performed 7 experiments Detail

1 2D 15N-1H HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	YP_001336205.1	[U-98% 13C; U-98% 15N]		1.4 mM
2	sodium phosphate buffer	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.005 mM
5	D2O	[U-99% 2H]		5 %

2 4D APSY-HACANH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	YP_001336205.1	[U-98% 13C; U-98% 15N]		1.4 mM
2	sodium phosphate buffer	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.005 mM
5	D2O	[U-99% 2H]		5 %

3 5D APSY-HACACONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	YP_001336205.1	[U-98% 13C; U-98% 15N]		1.4 mM
2	sodium phosphate buffer	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.005 mM
5	D2O	[U-99% 2H]		5 %

4 5D APSY-CBCACONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	YP_001336205.1	[U-98% 13C; U-98% 15N]		1.4 mM
2	sodium phosphate buffer	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.005 mM
5	D2O	[U-99% 2H]		5 %

5 15N-resolved [1H,1H]-NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	YP_001336205.1	[U-98% 13C; U-98% 15N]		1.4 mM
2	sodium phosphate buffer	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.005 mM
5	D2O	[U-99% 2H]		5 %

6 13C(aliphatic)-resolved [1H,1H]-NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	YP_001336205.1	[U-98% 13C; U-98% 15N]		1.4 mM
2	sodium phosphate buffer	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.005 mM
5	D2O	[U-99% 2H]		5 %

7 13C(aromatic)-resolved [1H,1H]-NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	YP_001336205.1	[U-98% 13C; U-98% 15N]		1.4 mM
2	sodium phosphate buffer	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.005 mM
5	D2O	[U-99% 2H]		5 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_17104_2l1s.nef
Input source #2: Coordindates	2l1s.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---
GAAGIDQYALKEFTADFTQFHIGDTVPAMYLTPEYNIKQWQQRNLPAPDAGSHWTYMGGNYVLITDTEGKILKVYDGEIFYHR
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GAAGIDQYALKEFTADFTQFHIGDTVPAMYLTPEYNIKQWQQRNLPAPDAGSHWTYMGGNYVLITDTEGKILKVYDGEIFYHR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	83	0	0	100.0

Content subtype: combined_17104_2l1s.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	877		100.0 (chain: A, length: 83)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	1866 (1)	noe	98.8 (chain: A, length: 83)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 491
  - ¹³C chemical shifts: 299
  - ¹⁵N chemical shifts: 87
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 98.8%
- Total number of restraints: 1866
- Weight of restraints: 1.0 (1866)
- Potential type of restraints: upper-bound-parabolic (1866)
- Range of distance target values: 2.4, 5.5 (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

Keywords DUF3315, JCSG, Klebsiella pneumoniae, Pfam PF11776