BMRB Entry 16382

Name: Solution NMR structure of the Rhodanese-like domain from Anabaena sp Alr3790 protein. Northeast Structural Genomics Consortium Target NsR437A
Published: 2009-09-15

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PDB ID: 2kl3
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/BMR16382
MolProbity Validation Chart

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

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Title: Solution NMR structure of the Rhodanese-like domain from Anabaena sp Alr3790 protein. Northeast Structural Genomics Consortium Target NsR437A

Deposition date: 2009-06-30 Original release date: 2009-09-15

Authors: Eletsky, Alexander; Belote, Rachel; Ciccosanti, Colleen; Janjua, Haleema; Nair, Rajesh; Rost, Burkhard; Swapna, G.; Acton, Thomas; Xiao, Rong; Everett, John; Lee, Hsiau-Wei; Prestegard, James; Montelione, Gaetano; Szyperski, Thomas

Citation: Eletsky, Alexander; Belote, Rachel; Ciccosanti, Colleen; Janjua, Haleema; Nair, Rajesh; Rost, Burkhard; Swapna, G.; Acton, Thomas; Xiao, Rong; Everett, John; Lee, Hsiau-Wei; Prestegard, James; Montelione, Gaetano; Szyperski, Thomas. "Solution NMR structure of the Rhodanese-like domain from Anabaena sp Alr3790 protein. Northeast Structural Genomics Consortium Target NsR437A" Proteins: Struct. Funct. Genet. ., .-..

Assembly members:
Alr3790, polymer, 132 residues, 14539.188 Da.

Natural source: Common Name: Anabaena sp. Taxonomy ID: 1167 Superkingdom: Bacteria Kingdom: not available Genus/species: Anabaena sp.

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

Entity Sequences (FASTA):
Alr3790: MEPQSDAHVLKSRLEWGEPA FTILDVRDRSTYNDGHIMGA MAMPIEDLVDRASSSLEKSR DIYVYGAGDEQTSQAVNLLR SAGFEHVSELKGGLAAWKAI GGPTEGIIESRTPAGADDYN VVSRLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
spectral_peak_list
- n
- ali
- aro

Data type	Count
13C chemical shifts	534
15N chemical shifts	143
1H chemical shifts	857

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Alr3790	1

Entities:

Entity 1, Alr3790 132 residues - 14539.188 Da.

Residues 2-124 correspond to the native residues 17-139. Residue 1 corresponds to the new start codon. Residues 125-132 represent a non-native affinity tag.

1

MET

GLU

PRO

GLN

SER

ASP

ALA

HIS

VAL

LEU

2

LYS

SER

ARG

LEU

GLU

TRP

GLY

GLU

PRO

ALA

3

PHE

THR

ILE

LEU

ASP

VAL

ARG

ASP

ARG

SER

4

THR

TYR

ASN

ASP

GLY

HIS

ILE

MET

GLY

ALA

5

MET

ALA

MET

PRO

ILE

GLU

ASP

LEU

VAL

ASP

6

ARG

ALA

SER

LEU

GLU

LYS

SER

ARG

7

ASP

ILE

TYR

VAL

TYR

GLY

ALA

GLY

ASP

GLU

8

GLN

THR

SER

GLN

ALA

VAL

ASN

LEU

ARG

9

SER

ALA

GLY

PHE

GLU

HIS

VAL

SER

GLU

LEU

10

LYS

GLY

LEU

ALA

TRP

LYS

ALA

ILE

11

GLY

PRO

THR

GLU

GLY

ILE

GLU

SER

12

ARG

THR

PRO

ALA

GLY

ALA

ASP

TYR

ASN

13

VAL

SER

ARG

LEU

GLU

HIS

14

HIS

Samples:

NC5_peg: nsr437a, [U-2% 13C; U-100% 15N], 0.7 mM; MES 16 mM; sodium chloride 160 mM; calcium chloride 4 mM; DSS 40 uM; sodium azide 0.016%; PEG 4.2%; H2O 88%; D2O 12%

NC: nsr437a, [U-100% 13C; U-100% 15N], 1 mM; MES 20 mM; sodium chloride 200 mM; calcium chloride 5 mM; DSS 50 uM; sodium azide 0.02%; H2O 90%; D2O 10%

NC5: nsr437a, [U-2% 13C; U-100% 15N], 1 mM; MES 20 mM; sodium chloride 200 mM; calcium chloride 5 mM; DSS 50 uM; sodium azide 0.02%; H2O 90%; D2O 10%

NC5_phage: nsr437a, [U-2% 13C; U-100% 15N], 0.7 mM; MES 14.4 mM; sodium chloride 144 mM; calcium chloride 3.6 mM; DSS 36 uM; sodium azide 0.014%; Pf1 phage 13.25 g/l; H2O 87%; D2O 13%

iso: ionic strength: 200 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

phage: ionic strength: 150 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

peg: ionic strength: 160 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 15N T1	NC	isotropic	iso
1D 15N T2	NC	isotropic	iso
2D 1H-15N HSQC	NC	isotropic	iso
2D 1H-13C HSQC aliphatic	NC	isotropic	iso
2D 1H-13C CT-HSQC aliphatic	NC	isotropic	iso
2D 1H-13C CT-HSQC aromatic	NC	isotropic	iso
3D HNCO	NC	isotropic	iso
3D HN(CA)CO	NC	isotropic	iso
3D CBCA(CO)NH	NC	isotropic	iso
3D HNCACB	NC	isotropic	iso
3D HBHA(CO)NH	NC	isotropic	iso
3D (H)CCH-TOCSY aliphatic	NC	isotropic	iso
3D (H)CCH-COSY aliphatic	NC	isotropic	iso
3D (H)CCH-COSY aromatic	NC	isotropic	iso
3D 1H-15N/13C NOESY	NC	isotropic	iso
2D 1H-15N HSQC long-range (His)	NC5	isotropic	iso
2D 1H-13C CT-HSQC methyl	NC5	isotropic	iso
2D 1H-15N HSQC	NC5	isotropic	iso
2D 1H-15N TROSY	NC5	isotropic	iso
2D 1H-15N HSQC	NC5_phage	anisotropic	phage
2D 1H-15N TROSY	NC5_phage	anisotropic	phage
2D 1H-15N HSQC	NC5_peg	anisotropic	peg
2D 1H-15N TROSY	NC5_peg	anisotropic	peg
2D CLEANEX	NC	isotropic	iso

Software:

VNMRJ v2.1B, Varian - collection

PROSA v6.4, Guntert - processing

CARA v1.8.4, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking

ANALYSIS v2.0.7, CCPN - chemical shift assignment, data analysis, peak picking

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

AutoStruct, Huang, Tejero, Powers and Montelione - structure solution

TALOS v2007.068.09.07, Cornilescu, Delaglio and Bax - data analysis

CNS v1.2.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

PSVS v1.3, Bhattacharya and Montelione - validation

NMR spectrometers:

Varian INOVA 750 MHz
Varian INOVA 600 MHz
Varian INOVA 600 MHz

Biological Magnetic Resonance Data Bank