BMRB Entry 17414

Name: Structure of an engineered splicing intein mutant based on Mycobacterium tuberculosis RecA
Published: 2012-01-04

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PDB ID: 2l8l
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/BMR17414
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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:

Structure of an engineered splicing intein mutant based on Mycobacterium tuberculosis RecA

Deposition date:

2011-01-19

Original release date:

2012-01-04

Authors:

Du, Zhenming; Wang, Chunyu

Citation:

Citation: Du, Zhenming; Zheng, Yuchuan; Liu, Yangzhong; Belfort, Marlene; Wang, Chunyu. "pK(a) coupling at the intein active site: implications for the coordination mechanism of protein splicing with a conserved aspartate" J. Am. Chem. Soc. 133, 10275-10282 (2011).
PubMed: 21604815

Assembly members:

Assembly members:
RecA, polymer, 139 residues, 15365.621 Da.

Natural source:

Natural source: Common Name: high GC Gram+ Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pETM41

Entity Sequences (FASTA):

Entity Sequences (FASTA):
RecA: CLAEGTRIFDPVTGTTHRIE DVVGGRKPIHVVAAAKDGTL HARPVVSWFDQGTRDVIGLR IAGGAILWATPDHKVLTEYG WRAAGELRKGDRVAVRDVET GELRYSVIREVLPTRRARTF DLEVEELHTLVAEGVVVHN

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	288
15N chemical shifts	137
1H chemical shifts	904

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	RecA	1

Entities:

Entity 1, RecA 139 residues - 15365.621 Da.

1

CYS

LEU

ALA

GLU

GLY

THR

ARG

ILE

PHE

ASP

2

PRO

VAL

THR

GLY

THR

HIS

ARG

ILE

GLU

3

ASP

VAL

GLY

ARG

LYS

PRO

ILE

HIS

4

VAL

ALA

LYS

ASP

GLY

THR

LEU

5

HIS

ALA

ARG

PRO

VAL

SER

TRP

PHE

ASP

6

GLN

GLY

THR

ARG

ASP

VAL

ILE

GLY

LEU

ARG

7

ILE

ALA

GLY

ALA

ILE

LEU

TRP

ALA

THR

8

PRO

ASP

HIS

LYS

VAL

LEU

THR

GLU

TYR

GLY

9

TRP

ARG

ALA

GLY

GLU

LEU

ARG

LYS

GLY

10

ASP

ARG

VAL

ALA

VAL

ARG

ASP

VAL

GLU

THR

11

GLY

GLU

LEU

ARG

TYR

SER

VAL

ILE

ARG

GLU

12

VAL

LEU

PRO

THR

ARG

ALA

ARG

THR

PHE

13

ASP

LEU

GLU

VAL

GLU

LEU

HIS

THR

LEU

14

VAL

ALA

GLU

GLY

VAL

HIS

ASN

Samples:

sample_1: sodium phosphate 50 mM; sodium chloride 100 mM; sodium azide 1 mM; entity, [U-98% 13C; U-98% 15N], 0.15 – 0.2 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 150 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HCCH-COSY	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution

NMR spectrometers:

Bruker ARX 800 MHz
Bruker ARX 600 MHz

BMRB	15560 16634
PDB	2IN0 2IN8 2IN9 2L8L 3IFJ 3IGD
EMBL	CFR77613 CMM98736
GB	EPZ65824 KAM73204
REF	WP_049963343