BMRB Entry 25153

Name: holo_FldB
Published: 2016-03-07

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PDB ID: 2mt9
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25153
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: holo_FldB PubMed: 25380767

Deposition date: 2014-08-15 Original release date: 2016-03-07

Authors: Jin, Changwen; Fu, Wenyu; Ye, Qian

Citation: Ye, Qian; Fu, Wenyu; Hu, Yunfei; Jin, Changwen. "Long-chain flavodoxin FldB from Escherichia coli" J. Biomol. NMR. 60, 283-288 (2014).

Assembly members:
entity_1, polymer, 173 residues, 19713.229 Da.
entity_FMN, non-polymer, 456.344 Da.

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
entity_1: MNMGLFYGSSTCYTEMAAEK IRDIIGPELVTLHNLKDDSP KLMEQYDVLILGIPTWDFGE IQEDWEAVWDQLDDLNLEGK IVALYGLGDQLGYGEWFLDA LGMLHDKLSTKGVKFVGYWP TEGYEFTSPKPVIADGQLFV GLALDETNQYDLSDERIQSW CEQILNEMAEHYA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	750
15N chemical shifts	185
1H chemical shifts	1159

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	FLAVIN MONONUCLEOTIDE	2

Entities:

Entity 1, entity_1 173 residues - 19713.229 Da.

1

MET

ASN

MET

GLY

LEU

PHE

TYR

GLY

SER

2

THR

CYS

TYR

THR

GLU

MET

ALA

GLU

LYS

3

ILE

ARG

ASP

ILE

GLY

PRO

GLU

LEU

VAL

4

THR

LEU

HIS

ASN

LEU

LYS

ASP

SER

PRO

5

LYS

LEU

MET

GLU

GLN

TYR

ASP

VAL

LEU

ILE

6

LEU

GLY

ILE

PRO

THR

TRP

ASP

PHE

GLY

GLU

7

ILE

GLN

GLU

ASP

TRP

GLU

ALA

VAL

TRP

ASP

8

GLN

LEU

ASP

LEU

ASN

LEU

GLU

GLY

LYS

9

ILE

VAL

ALA

LEU

TYR

GLY

LEU

GLY

ASP

GLN

10

LEU

GLY

TYR

GLY

GLU

TRP

PHE

LEU

ASP

ALA

11

LEU

GLY

MET

LEU

HIS

ASP

LYS

LEU

SER

THR

12

LYS

GLY

VAL

LYS

PHE

VAL

GLY

TYR

TRP

PRO

13

THR

GLU

GLY

TYR

GLU

PHE

THR

SER

PRO

LYS

14

PRO

VAL

ILE

ALA

ASP

GLY

GLN

LEU

PHE

VAL

15

GLY

LEU

ALA

LEU

ASP

GLU

THR

ASN

GLN

TYR

16

ASP

LEU

SER

ASP

GLU

ARG

ILE

GLN

SER

TRP

17

CYS

GLU

GLN

ILE

LEU

ASN

GLU

MET

ALA

GLU

18

HIS

TYR

ALA

Entity 2, FLAVIN MONONUCLEOTIDE - C17 H21 N4 O9 P - 456.344 Da.

1

FMN

Samples:

sample_1: entity_1, [U-15N], 1 mM; sodium phosphate 30 mM; FLAVIN MONONUCLEOTIDE 2 mM

sample_2: entity_1, [U-13C; U-15N], 1 mM; sodium phosphate 30 mM; FLAVIN MONONUCLEOTIDE 2 mM

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D HNCA	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 800 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts