BMRB Entry 25476

Name: Solution NMR structure of Salmonella typhimurium transcriptional regulator protein Crl
Published: 2015-12-21

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PDB ID: 2mz8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25476
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR structure of Salmonella typhimurium transcriptional regulator protein Crl

Deposition date:

2015-02-07

Original release date:

2015-12-21

Authors:

Cavaliere, Paola; Levi-Acobas, Fabienne; Monteil, Veronique; Bellalou, Jacques; Mayer, Claudine; Norel, Francoise; Sizun, Christina

Citation:

Citation: Cavaliere, Paola; Sizun, Christina; Levi-Acobas, Fabienne; Nowakowski, Mireille; Monteil, Veronique; Bontems, Francois; Bellalou, Jacques; Mayer, Claudine; Norel, Francoise. "Binding interface between the Salmonella sigma (S)/RpoS subunit of RNA polymerase and Crl: hints from bacterial species lacking crl" Sci. Rep. 5, 13564-13564 (2015).
PubMed: 26338235

Assembly members:

Assembly members:
His_ST-Crl, polymer, 154 residues, 18144.396 Da.

Natural source:

Natural source: Common Name: Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Taxonomy ID: 99287 Superkingdom: Bacteria Kingdom: not available Genus/species: Salmonella enterica

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pETM11

Entity Sequences (FASTA):

Entity Sequences (FASTA):
His_ST-Crl: HHHHHHSSGTGSGENLYFQG HMTLPSGHPKSRLIKKFTAL GPYIREGQCEDNRFFFDCLA VCVNVKPAPEKREFWGWWME LEAQEKRFTYRYQFGLFDKE GNWTVVPINETEVVERLEYT LREFHEKLRDLLISMELALE PSDDFNDEPVKLSA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list

Data type	Count
13C chemical shifts	570
15N chemical shifts	131
1H chemical shifts	925

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Salmonella typhimurium Crl	1

Entities:

Entity 1, Salmonella typhimurium Crl 154 residues - 18144.396 Da.

1

HIS

SER

GLY

THR

2

GLY

SER

GLY

GLU

ASN

LEU

TYR

PHE

GLN

GLY

3

HIS

MET

THR

LEU

PRO

SER

GLY

HIS

PRO

LYS

4

SER

ARG

LEU

ILE

LYS

PHE

THR

ALA

LEU

5

GLY

PRO

TYR

ILE

ARG

GLU

GLY

GLN

CYS

GLU

6

ASP

ASN

ARG

PHE

ASP

CYS

LEU

ALA

7

VAL

CYS

VAL

ASN

VAL

LYS

PRO

ALA

PRO

GLU

8

LYS

ARG

GLU

PHE

TRP

GLY

TRP

MET

GLU

9

LEU

GLU

ALA

GLN

GLU

LYS

ARG

PHE

THR

TYR

10

ARG

TYR

GLN

PHE

GLY

LEU

PHE

ASP

LYS

GLU

11

GLY

ASN

TRP

THR

VAL

PRO

ILE

ASN

GLU

12

THR

GLU

VAL

GLU

ARG

LEU

GLU

TYR

THR

13

LEU

ARG

GLU

PHE

HIS

GLU

LYS

LEU

ARG

ASP

14

LEU

ILE

SER

MET

GLU

LEU

ALA

LEU

GLU

15

PRO

SER

ASP

PHE

ASN

ASP

GLU

PRO

VAL

16

LYS

LEU

SER

ALA

Samples:

15N-Crl: His_ST-Crl, [U-98% 15N], 0.3 ± 0.03 mM; Sodium phosphate 50.0 ± 5.0 mM; Sodium chloride 300.0 ± 30.0 mM; Dithiotreitol 2.0 ± 0.2 mM; D2O 7%; H2O 93%

15N13C-Crl: His_ST-Crl, [U-98% 13C; U-98% 15N], 0.25 ± 0.25 mM; Sodium phosphate 50.0 ± 5.0 mM; Sodium chloride 300.0 ± 30.0 mM; Dithiotreitol 2.0 ± 0.2 mM; D2O 7%; H2O 93%

15N13C-Crl-D2O: His_ST-Crl, [U-98% 13C; U-98% 15N], 0.35 ± 0.04 mM; Sodium phosphate 50.0 ± 5.0 mM; Sodium chloride 300.0 ± 30.0 mM; Dithiotreitol 2.0 ± 0.2 mM; D2O 100%

15N13C2H-Crl: His_ST-Crl, [U-100% 13C; U-100% 15N; U-80% 2H], 0.300 ± 0.03 mM; Sodium phosphate 50.000 ± 5.0 mM; Sodium chloride 300.000 ± 30.0 mM; Dithiotreitol 2.0 ± 0.2 mM; D2O 7%; H2O 93%

pH8: ionic strength: 0.300 M; pH: 8.000; pressure: 1.000 atm; temperature: 293.000 K

pH6-5: ionic strength: 0.300 M; pH: 6.500; pressure: 1.000 atm; temperature: 293.000 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	15N-Crl	isotropic	pH8
3D 1H-15N NOESY	15N-Crl	isotropic	pH8
2D 1H-15N HSQC	15N-Crl	isotropic	pH6-5
2D 1H-15N HSQC	15N13C-Crl	isotropic	pH6-5
3D HNCACB	15N13C-Crl	isotropic	pH6-5
2D 1H-15N HSQC	15N13C-Crl	isotropic	pH8
3D HNCA	15N13C-Crl	isotropic	pH8
3D HN(CO)CA	15N13C-Crl	isotropic	pH8
3D CBCA(CO)NH	15N13C-Crl	isotropic	pH8
3D HNCO	15N13C-Crl	isotropic	pH8
2D 1H-15N HSQC	15N13C2H-Crl	isotropic	pH8
3D HNCO	15N13C2H-Crl	isotropic	pH8
3D HN(CA)CO	15N13C2H-Crl	isotropic	pH8
3D HNCA	15N13C2H-Crl	isotropic	pH8
3D HN(CO)CA	15N13C2H-Crl	isotropic	pH8
2D 1H-13C HSQC	15N13C-Crl-D2O	isotropic	pH8
3D hCCH-TOCSY	15N13C-Crl-D2O	isotropic	pH8
3D 1H-13C NOESY	15N13C-Crl-D2O	isotropic	pH8
2D 1H-1H NOESY	15N13C-Crl-D2O	isotropic	pH8

Software:

CcpNmr_Analysis v2.2, CCPN - NMR data analysis

Cyana v2.2, L.A. Systems - NMR structure calculation

NMRPipe v1.0, NIDDKD NIH - NMR data processing

Talos-N v1.0, NIDDKD NIH - Dihedral Angles

NMR spectrometers:

Bruker Avance 800 MHz

UniProt	Q7CR52
AlphaFold	Q7CR52