SAXSdb — 3hch

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Peptide methionine sulfoxide reductase msrA/msrB

Neisseria meningitidis serogroup A

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein monomer	Monomer	Protein 1	(2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]butanamide × 2 CITRIC ACID × 1 HEXAETHYLENE GLYCOL × 1 water × 1	Consistent with protein count
2	Protein monomer	Monomer	Protein 1	(2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]butanamide × 1 HEXAETHYLENE GLYCOL × 4 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 water × 1	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	MSRAB_NEIMA
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–146； UniProt 377–522 Author chain B； PDBConstruct 1–146； UniProt 377–522

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	3hch
Deposition date deposition_date	2009-05-06
Structure title title	Structure of the C-terminal domain (MsrB) of Neisseria meningitidis PilB (complex with substrate)
Keywords keywords	;PilB, Methionine sulfoxide reductase B, complex with substrate, Disulfide bond, Electron transport, Multifunctional enzyme, Oxidoreductase, Redox-active center, Transport ;; OXIDOREDUCTASE
Experimental Method method	X-RAY DIFFRACTION

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3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

3hch__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

3hch__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

3hch__assembly_1__model_1 | P(r) · Pending

P(r) will be calculated and displayed separately for the same assembly/model.

Rg（Guinier）	15.76 Å
Rg (electron density)	14.68 Å
Total Rg	15.83 Å
Atom count	1209
Residues	145
Excluded volume	21241 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`3hch__assembly_1__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`3hch__assembly_2__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download

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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (6)

Entity 1 Entity 1 polymer

Description description	Peptide methionine sulfoxide reductase msrA/msrB
Molecular weight formula_weight	16366.0 kDa
EC 编号 ec_number	1.8.4.12
Mutation mutation	C440S, C495S
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	2687

TYKKPSDAELKRTLTEEQYQVTQNSATEYAFSHEYDHLFKPGIYVDVVSGEPLFSSADKYDSGSGWPSFTRPIDAKSVTEHDDFSYNMRRTEVRSHAADSHLGHVFPDGPRDKGGLRYSINGASLKFIPLEQMDAAGYGALKSKVK

Source Source

Source organism organism	Neisseria meningitidis serogroup A
NCBI taxonomy ID ncbi_taxonomy_id	65699
Host organism host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	(2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]butanamide
Molecular weight formula_weight	220.3 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 3 Entity 3 non-polymer

Description description	CITRIC ACID
Molecular weight formula_weight	192.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 non-polymer

Description description	HEXAETHYLENE GLYCOL
Molecular weight formula_weight	282.3 kDa
Source method src_method	syn
Copy count entity_count	5

Entity 5 Entity 5 non-polymer

Description description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Molecular weight formula_weight	122.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 6 Entity 6 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	166

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6. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d3hcha_
Class class	b — All beta proteins
Fold Fold fold	b.88 — Mss4-like
Superfamily Superfamily superfamily	b.88.1 — Mss4-like
Family Family family	b.88.1.3 — SelR domain

Domain ID domain_id	d3hchb_
Class class	b — All beta proteins
Fold Fold fold	b.88 — Mss4-like
Superfamily Superfamily superfamily	b.88.1 — Mss4-like
Family Family family	b.88.1.3 — SelR domain

CATH v4.4 (2 domains)

Domain ID domain_id	3hchA00
Class class	2 — Mainly Beta
Architecture architecture	170 — Beta Complex
Topology topology	150 — Metal Binding Protein, Guanine Nucleotide Exchange Factor; Chain A
Homologous superfamily homologous superfamily	20 — Peptide methionine sulfoxide reductase.

Domain ID domain_id	3hchB00
Class class	2 — Mainly Beta
Architecture architecture	170 — Beta Complex
Topology topology	150 — Metal Binding Protein, Guanine Nucleotide Exchange Factor; Chain A
Homologous superfamily homologous superfamily	20 — Peptide methionine sulfoxide reductase.

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Unit-cell length a length_a	154.879 Å
Unit-cell length b length_b	154.879 Å
Unit-cell length c length_c	154.879 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	48

Space group space_group	P 43 3 2
Space-group number int_tables_number	212
Crystal system crystal_system	—

Resolution resolution	2.100 Å
Low-resolution limit resolution_low	14.830 Å
R factor r_factor	0.1978
R_work r_work	0.1964
R_free r_free	0.2258

Structure of the C-terminal domain (MsrB) of Neisseria meningitidis PilB (complex with substrate)

1. Protein Identity and Related Structures Protein Identity & Related Structures

Peptide methionine sulfoxide reductase msrA/msrB

State in the Current Structure

Other States of the Same Protein in the Database

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

3hch__assembly_1__model_1

3hch__assembly_1__model_1 | I(q)

3hch__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (6)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 water

6. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

7. Citations (1)

Structure of the C-terminal domain (MsrB) of Neisseria meningitidis PilB (complex with substrate)

1. Protein Identity and Related Structures Protein Identity & Related Structures

Peptide methionine sulfoxide reductase msrA/msrB

State in the Current Structure

Other States of the Same Protein in the Database

Monomer

Homodimer

Homotetramer

Other homooligomers

Heteromeric or nucleic-acid complex

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

3hch__assembly_1__model_1

3hch__assembly_1__model_1 | I(q)

3hch__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (6)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 water

6. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

7. Citations (1)