BMRB Entry 6362

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PDB ID: 1xjs
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR6362
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of Iron-Sulfur cluster assembly protein IscU from Bacillus subtilis, with Zinc bound at the active site. Northeast Structural Genomics Consortium Target SR17

Deposition date:

2004-10-27

Original release date:

2005-11-07

Authors:

Kornhaber, G.; Swapna, G.; Ramelot, T.; Cort, J.; Kennedy, M.; Montelione, G.

Citation:

Citation: Ramelot, T.; Cort, J.; Goldsmith-Fischman, S.; Kornhaber, G.; Xiao, R.; Shastry, R.; Acton, T.; Honig, B.; Montelione, G.; Kennedy, M.. "Solution NMR structure of the iron-sulfur cluster assembly protein U (IscU) with zinc bound at the active site" J. Mol. Biol. 344, 567-583 (2004).
PubMed: 15522305

Assembly members:

Assembly members:
NifU-like protein, polymer, 147 residues, Formula weight is not available
ZN, non-polymer, 65.409 Da.

Natural source:

Natural source: Common Name: Bacillus subtilis Taxonomy ID: 1423 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacillus subtilis

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
NifU-like protein: MSFNANLDTLYRQVIMDHYK NPRNKGVLNDSIVVDMNNPT CGDRIRLTMKLDGDIVEDAK FEGEGCSISMASASMMTQAI KGKDIETALSMSKIFSDMMQ GKEYDDSIDLGDIEALQGVS KFPARIKCATLSWKALEKGV AKEEGGN

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1

Data type	Count
1H chemical shifts	305
13C chemical shifts	316
15N chemical shifts	144

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	NifU-like protein	1
2	ZINC ION	2

Entities:

Entity 1, NifU-like protein 147 residues - Formula weight is not available

1

MET

SER

PHE

ASN

ALA

ASN

LEU

ASP

THR

LEU

2

TYR

ARG

GLN

VAL

ILE

MET

ASP

HIS

TYR

LYS

3

ASN

PRO

ARG

ASN

LYS

GLY

VAL

LEU

ASN

ASP

4

SER

ILE

VAL

ASP

MET

ASN

PRO

THR

5

CYS

GLY

ASP

ARG

ILE

ARG

LEU

THR

MET

LYS

6

LEU

ASP

GLY

ASP

ILE

VAL

GLU

ASP

ALA

LYS

7

PHE

GLU

GLY

GLU

GLY

CYS

SER

ILE

SER

MET

8

ALA

SER

ALA

SER

MET

THR

GLN

ALA

ILE

9

LYS

GLY

LYS

ASP

ILE

GLU

THR

ALA

LEU

SER

10

MET

SER

LYS

ILE

PHE

SER

ASP

MET

GLN

11

GLY

LYS

GLU

TYR

ASP

SER

ILE

ASP

LEU

12

GLY

ASP

ILE

GLU

ALA

LEU

GLN

GLY

VAL

SER

13

LYS

PHE

PRO

ALA

ARG

ILE

LYS

CYS

ALA

THR

14

LEU

SER

TRP

LYS

ALA

LEU

GLU

LYS

GLY

VAL

15

ALA

LYS

GLU

GLY

ASN

Entity 2, ZINC ION - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: NifU-like protein, [U-13C; U-15N; U-2H; NA-V,L,I-methyl], 0.7 mM; Potassium Phosphate 100 mM; Glycerol 200 mM; DTT 1 mM; NaN3 0.02%; D2O 5%; H2O 95%

sample_2: NifU-like protein, [U-13C; NA-Y,F; U-15N; U-2H; NA-Y,F], 0.4 mM; Sodium Phosphate 20 mM; Sodium Chloride 50 mM; DTT 10 mM; NaN3 0.02%; D2O 5%; H2O 95%

sample_cond_1: pH: 6.5 na; temperature: 293 K; ionic strength: 100 mM; pressure: 1 atm

Experiments:

Name	Sample	Sample state	Sample conditions
3D-TOCSYS	not available	not available	sample_cond_1
13C,1H-HSQC	not available	not available	sample_cond_1
15N,1H-HSQC	not available	not available	sample_cond_1
2D Homonuclear NOESY	not available	not available	sample_cond_1
4D 13C-separated NOESY	not available	not available	sample_cond_1
3D 13C-separated NOESY	not available	not available	sample_cond_1
3D 15N-separated NOESY	not available	not available	sample_cond_1
H/D exchange	not available	not available	sample_cond_1

Software:

AutoAssign v1.9 - data analysis

AutoStructure v2.0.0 - structure solution

Talos v2.1 - structure solution

Hyper & PDBstat v3.2 and 3.32 - structure solution

NMRPipe v2.1 - processing

X-PLOR v2.0.6 - refinement

CNS v1.0 - refinement

Sparky v3.106 - data analysis

NMR spectrometers:

Varian INOVA 600 MHz

PDB	1XJS 2AZH
DBJ	BAI86813 BAM55339 BAM59352 GAK81939
EMBL	CAB15257 CCU60313 CEI58518 CEJ78923
GB	ADM39228 ADV94073 AEP88144 AEP92288 AFI29836
REF	NP_391147 WP_003222809 WP_003228606 WP_010329998 WP_014480785
SP	O32163
AlphaFold	O32163 O32163