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BMRB: 16037

2KB2

BlrP1 BLUF

Authors

Wu, Q., Gardner, K.H.

Assembly

BlrP1 BLUF

Entity

1. BlrP1 BLUF (polymer, Thiol state: unknown), 148 monomers, 16905.12 Da Detail

GEFMLTTLIY RSQVHPDRPP VDLDALVHRA SSKNLPLGIT GILLFNGLQF FQVLEGTEEA LESLFSEIQS DPRHRDVVEL MRDYSAYRRF HGTGMRILDL RLFETDGALE EILRFSTFGV TEPVNDRMFR LLSAFIADGG RYCLPEPL

2. FMN (non-polymer), 456.344 Da

Total weight

17361.463 Da

Max. entity weight

16905.12 Da

Source organism

Klebsiella pneumoniae

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.3 %, Completeness: 96.4 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.4 % (1684 of 1747)	96.7 % (876 of 906)	95.5 % (663 of 694)	98.6 % (145 of 147)
Backbone	96.7 % (843 of 872)	96.7 % (289 of 299)	96.1 % (416 of 433)	98.6 % (138 of 140)
Sidechain	96.4 % (976 of 1012)	96.7 % (587 of 607)	96.0 % (382 of 398)	100.0 % (7 of 7)
Aromatic	87.3 % (138 of 158)	89.9 % (71 of 79)	84.8 % (67 of 79)
Methyl	98.9 % (176 of 178)	98.9 % (88 of 89)	98.9 % (88 of 89)

1. BlrP1 BLUF

GEFMLTTLIY RSQVHPDRPP VDLDALVHRA SSKNLPLGIT GILLFNGLQF FQVLEGTEEA LESLFSEIQS DPRHRDVVEL MRDYSAYRRF HGTGMRILDL RLFETDGALE EILRFSTFGV TEPVNDRMFR LLSAFIADGG RYCLPEPL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 2KB2, Strand ID: A Detail

Release date

2009-03-30

Citation

Structure and insight into blue light-induced changes in the BlrP1 BLUF domain
Wu, Q., Gardner, K.
Biochemistry (2009), 48, 2620-2629, PubMed 19191473 , DOI 10.1021/bi802237r , Abstract

Related entities 1. BlrP1 BLUF, : 1 : 5 : 10 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

3 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

5 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

6 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

7 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

8 3D 1H-15N NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

9 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	BlrP1 BLUF	[U-99% 13C; U-99% 15N]		0.1-0.7 mM
2	FLAVIN MONONUCLEOTIDE	[U-99% 13C; U-99% 15N]		0.2-0.7 mM
3	Tris	natural abundance		50 mM
4	NaCl	natural abundance		30 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16037_2kb2.nef
Input source #2: Coordindates	2kb2.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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	FMN	FLAVIN MONONUCLEOTIDE	Distance restraints

Sequence alignments

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

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

-------110-------120-------130-------140--------
RLFETDGALEEILRFSTFGVTEPVNDRMFRLLSAFIADGGRYCLPEPL
||||||||||||||||||||||||||||||||||||||||||||||||
RLFETDGALEEILRFSTFGVTEPVNDRMFRLLSAFIADGGRYCLPEPL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	148	0	0	100.0

Content subtype: combined_16037_2kb2.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1713		99.3 (chain: A, length: 148)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	7035 (1)	noe	99.3 (chain: A, length: 148), 100.0 (chain: B, length: 1)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	76 (1)	hbond	39.9 (chain: A, length: 148)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	168 (168)	.	78.4 (chain: A, length: 148)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 99.3%
- Total number of assignments
  - ¹H chemical shifts: 890
  - ¹³C chemical shifts: 670
  - ¹⁵N chemical shifts: 153
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 99.3%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of restraints: 7032
- Weight of restraints: 1.0 (7032)
- Potential type of restraints: square-well-parabolic (7032)
- Range of distance target values: 1.58, 8.67 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 39.9%
  - Total number of restraints: 76
  - Weight of restraints: 1.0 (76)
  - Potential type of restraints: square-well-parabolic (76)
  - Range of distance target values: 2.05, 3.05 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
  - 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: 148, Sequence coverage: 78.4%
- Total number of restraints: 168
- Total number of restraints per polymer type: 168
- Weight of restraints: 1.0 (168)
- Potential type of restraints: square-well-parabolic (168)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords BLUF, Photoreceptor