BMRBj - BMREntryMaster

Found 1 Document (0.502 seconds)

BMRB: 16406

2KO7

Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei. Seattle Structure Genomics Center for Infectious Disease (SSGCID)

Authors

Zheng, S., Leeper, T., Varani, G.

Assembly

peptidyl-prolyl cis-trans isomerase

Entity

1. peptidyl-prolyl cis-trans isomerase (polymer, Thiol state: not present), 117 monomers, 12228.61 Da Detail

GPGSMTVVTT ESGLKYEDLT EGSGAEARAG QTVSVHYTGW LTDGQKFDSS KDRNDPFAFV LGGGMVIKGW DEGVQGMKVG GVRRLTIPPQ LGYGARGAGG VIPPNATLVF EVELLDV

Formula weight

12228.61 Da

Source organism

Burkholderia pseudomallei

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.3 %, Completeness: 82.9 %, Completeness (bb): 82.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.9 % (1052 of 1269)	93.2 % (607 of 651)	66.9 % (334 of 499)	93.3 % (111 of 119)
Backbone	82.3 % (568 of 690)	96.4 % (240 of 249)	66.1 % (218 of 330)	99.1 % (110 of 111)
Sidechain	85.8 % (579 of 675)	91.3 % (367 of 402)	79.6 % (211 of 265)	12.5 % (1 of 8)
Aromatic	45.7 % (42 of 92)	91.3 % (42 of 46)	0.0 % (0 of 44)	0.0 % (0 of 2)
Methyl	96.2 % (127 of 132)	100.0 % (66 of 66)	92.4 % (61 of 66)

1. peptidyl-prolyl cis-trans isomerase

GPGSMTVVTT ESGLKYEDLT EGSGAEARAG QTVSVHYTGW LTDGQKFDSS KDRNDPFAFV LGGGMVIKGW DEGVQGMKVG GVRRLTIPPQ LGYGARGAGG VIPPNATLVF EVELLDV

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.5 mM
2	potassium phosphate	natural abundance	20 mM
3	potassium chloride	natural abundance	100 mM
4	H2O	natural abundance	95 %
5	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
6	entity	[U-100% 15N]	0.5 mM
7	potassium phosphate	natural abundance	20 mM
8	potassium chloride	natural abundance	100 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
11	entity	[U-100% 15N]	0.5 mM
12	potassium phosphate	natural abundance	20 mM
13	potassium chloride	natural abundance	100 mM
14	D2O	natural abundance	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	water	protons	4.71 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: -0.29 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	water	protons	4.71 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: -0.29 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	water	protons	4.71 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 1 Detail

Release date

2009-07-22

Related entities 1. peptidyl-prolyl cis-trans isomerase, : 1 : 2 : 14 : 291 entities Detail

Experiments performed 12 experiments Detail

1 3D CBCA(CO)NH

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.5 mM
2	potassium phosphate	natural abundance	20 mM
3	potassium chloride	natural abundance	100 mM
4	H2O	natural abundance	95 %
5	D2O	natural abundance	5 %

2 3D HNCACB

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.5 mM
2	potassium phosphate	natural abundance	20 mM
3	potassium chloride	natural abundance	100 mM
4	H2O	natural abundance	95 %
5	D2O	natural abundance	5 %

3 3D HNCA

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.5 mM
2	potassium phosphate	natural abundance	20 mM
3	potassium chloride	natural abundance	100 mM
4	H2O	natural abundance	95 %
5	D2O	natural abundance	5 %

4 3D HN(CO)CA

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.5 mM
2	potassium phosphate	natural abundance	20 mM
3	potassium chloride	natural abundance	100 mM
4	H2O	natural abundance	95 %
5	D2O	natural abundance	5 %

5 3D HCCH-TOCSY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.5 mM
2	potassium phosphate	natural abundance	20 mM
3	potassium chloride	natural abundance	100 mM
4	H2O	natural abundance	95 %
5	D2O	natural abundance	5 %

6 3D 1H-13C NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.5 mM
2	potassium phosphate	natural abundance	20 mM
3	potassium chloride	natural abundance	100 mM
4	H2O	natural abundance	95 %
5	D2O	natural abundance	5 %

7 2D 1H-15N HSQC

Instrument

Bruker AMX - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
6	entity	[U-100% 15N]	0.5 mM
7	potassium phosphate	natural abundance	20 mM
8	potassium chloride	natural abundance	100 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

8 3D 1H-15N NOESY

Instrument

Bruker AMX - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
6	entity	[U-100% 15N]	0.5 mM
7	potassium phosphate	natural abundance	20 mM
8	potassium chloride	natural abundance	100 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

9 2D 1H-15N HSQC

Instrument

Bruker AMX - 750 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
11	entity	[U-100% 15N]	0.5 mM
12	potassium phosphate	natural abundance	20 mM
13	potassium chloride	natural abundance	100 mM
14	D2O	natural abundance	100 %

10 2D 1H-1H TOCSY

Instrument

Bruker AMX - 750 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
11	entity	[U-100% 15N]	0.5 mM
12	potassium phosphate	natural abundance	20 mM
13	potassium chloride	natural abundance	100 mM
14	D2O	natural abundance	100 %

11 2D 1H-1H NOESY

Instrument

Bruker AMX - 750 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
11	entity	[U-100% 15N]	0.5 mM
12	potassium phosphate	natural abundance	20 mM
13	potassium chloride	natural abundance	100 mM
14	D2O	natural abundance	100 %

12 3D 1H-15N TOCSY

Instrument

Bruker AMX - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
6	entity	[U-100% 15N]	0.5 mM
7	potassium phosphate	natural abundance	20 mM
8	potassium chloride	natural abundance	100 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr16406_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: bmr16406_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1179		97.4 (chain: 1, length: 117)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 117, Sequence coverage: 97.4%
- Total number of assignments
  - ¹H chemical shifts: 748
  - ¹³C chemical shifts: 322
  - ¹⁵N chemical shifts: 109
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	651	610	93.7
¹³C chemical shifts	499	322	64.5
¹⁵N chemical shifts	124	109	87.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	249	243	97.6
¹³C chemical shifts	234	113	48.3
¹⁵N chemical shifts	111	109	98.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	402	367	91.3
¹³C chemical shifts	265	209	78.9
¹⁵N chemical shifts	13	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	69	100.0
¹³C chemical shifts	69	63	91.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	46	42	91.3
¹³C chemical shifts	44	0	0.0
¹⁵N chemical shifts	2	0	0.0

Keywords BupsA.00130.a, peptidyl-prolyl cis-trans isomerase

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.502 seconds)

BMRB: 16406

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. peptidyl-prolyl cis-trans isomerase, : 1 : 2 : 14 : 291 entities Detail

Experiments performed 12 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail