PDB-8ozu: Fucosidase crystal structure

ID or keywords:

Entry

Database: PDB / ID: 8ozu

Title

Fucosidase crystal structure

Components

Alpha-L-fucosidase

Keywords

SUGAR BINDING PROTEIN / Fucosidase

Function / homology

Function and homology information

alpha-L-fucosidase activity / fucose metabolic process / glycoside catabolic process / lysosome
Similarity search - Function

Biological species

Lacticaseibacillus casei (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2.25 Å

Authors

Gallego del Sol, F. / Marina, A.

Funding support

Spain, 1items

Citation

Journal: Int.J.Biol.Macromol. / Year: 2025
Title: Unveiling the structural bases of alpha-L-fucosidase B activity through mutants boosting transfucosylation efficiency.
Authors: Becerra, J.E. / Gallego Del Sol, F. / Rubio-Del-Campo, A. / Rodriguez-Diaz, J. / Monedero, V. / Marina, A. / Yebra, M.J.

History

Deposition	May 9, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 20, 2024	Provider: repository / Type: Initial release
Revision 1.1	Jun 4, 2025	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8ozu.cif.gz	3.1 MB	Display	PDBx/mmCIF format
PDB format	pdb8ozu.ent.gz	2 MB	Display	PDB format
PDBx/mmJSON format	8ozu.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oz/8ozu ftp://data.pdbj.org/pub/pdb/validation_reports/oz/8ozu	HTTPS FTP

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Related structure data

Related structure data	9hy7C 9hyjC 9hyxC 9hz1C C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Alpha-L-fucosidase

B: Alpha-L-fucosidase

C: Alpha-L-fucosidase

D: Alpha-L-fucosidase

E: Alpha-L-fucosidase

F: Alpha-L-fucosidase

G: Alpha-L-fucosidase

H: Alpha-L-fucosidase

hetero molecules

377 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Alpha-L-fucosidase

C: Alpha-L-fucosidase

D: Alpha-L-fucosidase

F: Alpha-L-fucosidase

hetero molecules

defined by author
189 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Alpha-L-fucosidase

E: Alpha-L-fucosidase

G: Alpha-L-fucosidase

H: Alpha-L-fucosidase

hetero molecules

defined by author
189 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	308.100, 81.169, 194.237
Angle α, β, γ (deg.)	90.000, 123.875, 90.000
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Auth asym-ID: A / Label asym-ID: A

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth seq-ID	Label seq-ID
1	1	1	THR	THR	GLU	GLU	2 - 414	2 - 414
2	1	1	THR	THR	GLU	GLU	2 - 414	2 - 414
3	2	2	THR	THR	GLU	GLU	2 - 414	2 - 414
4	2	2	THR	THR	GLU	GLU	2 - 414	2 - 414
5	3	3	GLU	GLU	TYR	TYR	3 - 413	3 - 413
6	3	3	GLU	GLU	TYR	TYR	3 - 413	3 - 413
7	4	4	GLU	GLU	GLU	GLU	3 - 414	3 - 414
8	4	4	GLU	GLU	GLU	GLU	3 - 414	3 - 414
9	5	5	GLU	GLU	GLU	GLU	3 - 414	3 - 414
10	5	5	GLU	GLU	GLU	GLU	3 - 414	3 - 414
11	6	6	GLU	GLU	GLU	GLU	3 - 414	3 - 414
12	6	6	GLU	GLU	GLU	GLU	3 - 414	3 - 414
13	7	7	THR	THR	GLU	GLU	2 - 414	2 - 414
14	7	7	THR	THR	GLU	GLU	2 - 414	2 - 414
15	8	8	THR	THR	GLU	GLU	2 - 414	2 - 414
16	8	8	THR	THR	GLU	GLU	2 - 414	2 - 414
17	9	9	GLU	GLU	GLU	GLU	3 - 414	3 - 414
18	9	9	GLU	GLU	GLU	GLU	3 - 414	3 - 414
19	10	10	GLU	GLU	TYR	TYR	3 - 413	3 - 413
20	10	10	GLU	GLU	TYR	TYR	3 - 413	3 - 413
21	11	11	GLU	GLU	TYR	TYR	3 - 413	3 - 413
22	11	11	GLU	GLU	TYR	TYR	3 - 413	3 - 413
23	12	12	GLU	GLU	GLU	GLU	3 - 414	3 - 414
24	12	12	GLU	GLU	GLU	GLU	3 - 414	3 - 414
25	13	13	THR	THR	GLU	GLU	2 - 414	2 - 414
26	13	13	THR	THR	GLU	GLU	2 - 414	2 - 414
27	14	14	GLU	GLU	GLU	GLU	3 - 414	3 - 414
28	14	14	GLU	GLU	GLU	GLU	3 - 414	3 - 414
29	15	15	GLU	GLU	GLU	GLU	3 - 414	3 - 414
30	15	15	GLU	GLU	GLU	GLU	3 - 414	3 - 414
31	16	16	GLU	GLU	GLU	GLU	3 - 414	3 - 414
32	16	16	GLU	GLU	GLU	GLU	3 - 414	3 - 414
33	17	17	GLU	GLU	GLU	GLU	3 - 414	3 - 414
34	17	17	GLU	GLU	GLU	GLU	3 - 414	3 - 414
35	18	18	THR	THR	GLU	GLU	2 - 414	2 - 414
36	18	18	THR	THR	GLU	GLU	2 - 414	2 - 414
37	19	19	GLU	GLU	GLU	GLU	3 - 414	3 - 414
38	19	19	GLU	GLU	GLU	GLU	3 - 414	3 - 414
39	20	20	GLU	GLU	GLU	GLU	3 - 414	3 - 414
40	20	20	GLU	GLU	GLU	GLU	3 - 414	3 - 414
41	21	21	GLU	GLU	GLU	GLU	3 - 414	3 - 414
42	21	21	GLU	GLU	GLU	GLU	3 - 414	3 - 414
43	22	22	GLU	GLU	GLU	GLU	3 - 414	3 - 414
44	22	22	GLU	GLU	GLU	GLU	3 - 414	3 - 414
45	23	23	GLU	GLU	GLU	GLU	3 - 414	3 - 414
46	23	23	GLU	GLU	GLU	GLU	3 - 414	3 - 414
47	24	24	GLU	GLU	GLU	GLU	3 - 414	3 - 414
48	24	24	GLU	GLU	GLU	GLU	3 - 414	3 - 414
49	25	25	GLU	GLU	TYR	TYR	3 - 413	3 - 413
50	25	25	GLU	GLU	TYR	TYR	3 - 413	3 - 413
51	26	26	GLU	GLU	GLU	GLU	3 - 414	3 - 414
52	26	26	GLU	GLU	GLU	GLU	3 - 414	3 - 414
53	27	27	GLU	GLU	TYR	TYR	3 - 413	3 - 413
54	27	27	GLU	GLU	TYR	TYR	3 - 413	3 - 413
55	28	28	GLU	GLU	GLU	GLU	3 - 414	3 - 414
56	28	28	GLU	GLU	GLU	GLU	3 - 414	3 - 414

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56

#1: Protein	Alpha-L-fucosidase Mass: 46862.727 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lacticaseibacillus casei (bacteria) / Gene: LCBD_2849 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A806EKD1
#2: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 23 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 939 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
Has protein modification	N

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.69 Å³/Da / Density % sol: 54.26 %
Crystal grow	Temperature: 294 K / Method: vapor diffusion, sitting drop Details: 20.00 % w/v Polyethylene glycol 4,000 10.00 % w/v Glycerol 200 mM Magnesium sulfate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.9763 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 27, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 2.25→161.27 Å / Num. obs: 189127 / % possible obs: 100 % / Redundancy: 4 % / CC_1/2: 0.996 / R_merge(I) obs: 0.103 / R_pim(I) all: 0.058 / R_rim(I) all: 0.119 / Net I/σ(I): 10.1
Reflection shell	Resolution: 2.25→2.37 Å / Mean I/σ(I) obs: 1.8 / Num. unique obs: 27416 / CC_1/2: 0.589 / R_pim(I) all: 0.492

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0411	refinement
XDS		data reduction
SCALA		data scaling
CRANK2		phasing

Refinement

Method to determine structure:

MAD / Resolution: 2.25→148.634 Å / Cor.coef. F_o:F_c: 0.951 / Cor.coef. F_o:F_c free: 0.934 / SU B: 13.603 / SU ML: 0.167 / Cross valid method: FREE R-VALUE / ESU R: 0.272 / ESU R Free: 0.199
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2239	9500	5.023 %
R_work	0.1929	179622	-
all	0.195	-	-
obs	-	189122	99.959 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 54.958 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.044 Å²	-0 Å²	0.17 Å²
2-	-	-0.188 Å²	0 Å²
3-	-	-	0.528 Å²

Refinement step

Cycle: LAST / Resolution: 2.25→148.634 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26025	0	115	939	27079

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.012	26901
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	24379
X-RAY DIFFRACTION	r_angle_refined_deg	1.741	1.652	36737
X-RAY DIFFRACTION	r_angle_other_deg	0.618	1.579	55996
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.485	5	3237
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	12.619	5	129
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.245	10	4060
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	16.615	10	1336
X-RAY DIFFRACTION	r_chiral_restr	0.099	0.2	3962
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	31489
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6375
X-RAY DIFFRACTION	r_nbd_refined	0.224	0.2	4974
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.2	0.2	22382
X-RAY DIFFRACTION	r_nbtor_refined	0.187	0.2	13187
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.085	0.2	13679
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.18	0.2	946
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.074	0.2	4
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.333	0.2	35
X-RAY DIFFRACTION	r_nbd_other	0.225	0.2	78
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.146	0.2	10
X-RAY DIFFRACTION	r_mcbond_it	4.347	2.324	12990
X-RAY DIFFRACTION	r_mcbond_other	4.346	2.324	12990
X-RAY DIFFRACTION	r_mcangle_it	6.439	4.15	16210
X-RAY DIFFRACTION	r_mcangle_other	6.439	4.15	16211
X-RAY DIFFRACTION	r_scbond_it	4.994	2.727	13911
X-RAY DIFFRACTION	r_scbond_other	4.672	2.693	13818
X-RAY DIFFRACTION	r_scangle_it	7.344	4.823	20526
X-RAY DIFFRACTION	r_scangle_other	6.996	4.763	20389
X-RAY DIFFRACTION	r_lrange_it	9.713	22.2	29848
X-RAY DIFFRACTION	r_lrange_other	9.683	22.136	29677
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.071	0.05	13626
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.076	0.05	13569
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.074	0.05	13533
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.08	0.05	13534
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.072	0.05	13564
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.087	0.05	13494
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.079	0.05	13570
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.074	0.05	13575
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.077	0.05	13498
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.084	0.05	13414
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.071	0.05	13526
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.081	0.05	13466
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.083	0.05	13459
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.079	0.05	13544
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.08	0.05	13556
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.076	0.05	13597
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.08	0.05	13632
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.078	0.05	13579
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.08	0.05	13536
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.077	0.05	13532
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.091	0.05	13467
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.076	0.05	13557
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.076	0.05	13547
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.091	0.05	13442
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.071	0.05	13519
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.082	0.05	13521
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.078	0.05	13510
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.085	0.05	13475

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.07089	0.05009
1	2	A	X-RAY DIFFRACTION	Local ncs	0.07089	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.07582	0.05009
2	4	A	X-RAY DIFFRACTION	Local ncs	0.07582	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.07448	0.05009
3	6	A	X-RAY DIFFRACTION	Local ncs	0.07448	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.07996	0.05009
4	8	A	X-RAY DIFFRACTION	Local ncs	0.07996	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.07245	0.05009
5	10	A	X-RAY DIFFRACTION	Local ncs	0.07245	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.08714	0.05009
6	12	A	X-RAY DIFFRACTION	Local ncs	0.08714	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.07944	0.05009
7	14	A	X-RAY DIFFRACTION	Local ncs	0.07944	0.05009
8	15	A	X-RAY DIFFRACTION	Local ncs	0.07431	0.05009
8	16	A	X-RAY DIFFRACTION	Local ncs	0.07431	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.07748	0.05009
9	18	A	X-RAY DIFFRACTION	Local ncs	0.07748	0.05009
10	19	A	X-RAY DIFFRACTION	Local ncs	0.08439	0.05009
10	20	A	X-RAY DIFFRACTION	Local ncs	0.08439	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.07054	0.05009
11	22	A	X-RAY DIFFRACTION	Local ncs	0.07054	0.05009
12	23	A	X-RAY DIFFRACTION	Local ncs	0.08056	0.05009
12	24	A	X-RAY DIFFRACTION	Local ncs	0.08056	0.05009
13	25	A	X-RAY DIFFRACTION	Local ncs	0.08276	0.05009
13	26	A	X-RAY DIFFRACTION	Local ncs	0.08276	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.07875	0.05009
14	28	A	X-RAY DIFFRACTION	Local ncs	0.07875	0.05009
15	29	A	X-RAY DIFFRACTION	Local ncs	0.07989	0.05009
15	30	A	X-RAY DIFFRACTION	Local ncs	0.07989	0.05009
16	31	A	X-RAY DIFFRACTION	Local ncs	0.07566	0.05009
16	32	A	X-RAY DIFFRACTION	Local ncs	0.07566	0.05009
17	33	A	X-RAY DIFFRACTION	Local ncs	0.08016	0.05009
17	34	A	X-RAY DIFFRACTION	Local ncs	0.08016	0.05009
18	35	A	X-RAY DIFFRACTION	Local ncs	0.07809	0.05009
18	36	A	X-RAY DIFFRACTION	Local ncs	0.07809	0.05009
19	37	A	X-RAY DIFFRACTION	Local ncs	0.08022	0.0501
19	38	A	X-RAY DIFFRACTION	Local ncs	0.08022	0.0501
20	39	A	X-RAY DIFFRACTION	Local ncs	0.07746	0.05009
20	40	A	X-RAY DIFFRACTION	Local ncs	0.07746	0.05009
21	41	A	X-RAY DIFFRACTION	Local ncs	0.09074	0.05009
21	42	A	X-RAY DIFFRACTION	Local ncs	0.09074	0.05009
22	43	A	X-RAY DIFFRACTION	Local ncs	0.07586	0.0501
22	44	A	X-RAY DIFFRACTION	Local ncs	0.07586	0.0501
23	45	A	X-RAY DIFFRACTION	Local ncs	0.07616	0.0501
23	46	A	X-RAY DIFFRACTION	Local ncs	0.07616	0.0501
24	47	A	X-RAY DIFFRACTION	Local ncs	0.09064	0.05009
24	48	A	X-RAY DIFFRACTION	Local ncs	0.09064	0.05009
25	49	A	X-RAY DIFFRACTION	Local ncs	0.07086	0.0501
25	50	A	X-RAY DIFFRACTION	Local ncs	0.07086	0.0501
26	51	A	X-RAY DIFFRACTION	Local ncs	0.08243	0.05009
26	52	A	X-RAY DIFFRACTION	Local ncs	0.08243	0.05009
27	53	A	X-RAY DIFFRACTION	Local ncs	0.07786	0.0501
27	54	A	X-RAY DIFFRACTION	Local ncs	0.07786	0.0501
28	55	A	X-RAY DIFFRACTION	Local ncs	0.08455	0.05009
28	56	A	X-RAY DIFFRACTION	Local ncs	0.08455	0.05009

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
2.25-2.308	0.296	709	0.286	13180	0.287	13899	0.943	0.946	99.9281	0.264
2.308-2.372	0.279	680	0.268	12841	0.268	13523	0.951	0.953	99.9852	0.243
2.372-2.44	0.294	654	0.25	12502	0.253	13175	0.947	0.96	99.8558	0.222
2.44-2.516	0.27	642	0.238	12148	0.239	12819	0.953	0.965	99.7738	0.208
2.516-2.598	0.259	619	0.225	11817	0.227	12437	0.96	0.969	99.992	0.195
2.598-2.689	0.273	619	0.216	11435	0.219	12055	0.928	0.969	99.9917	0.186
2.689-2.791	0.261	584	0.213	11036	0.215	11621	0.958	0.971	99.9914	0.185
2.791-2.905	0.248	576	0.203	10596	0.206	11173	0.963	0.974	99.9911	0.174
2.905-3.034	0.241	545	0.195	10167	0.198	10712	0.963	0.977	100	0.17
3.034-3.182	0.239	509	0.195	9765	0.197	10276	0.965	0.978	99.9805	0.177
3.182-3.354	0.224	513	0.2	9250	0.201	9763	0.969	0.979	100	0.186
3.354-3.557	0.233	447	0.2	8819	0.202	9266	0.973	0.981	100	0.191
3.557-3.802	0.225	437	0.188	8270	0.19	8707	0.973	0.982	100	0.182
3.802-4.107	0.194	436	0.163	7702	0.165	8138	0.978	0.985	100	0.16
4.107-4.498	0.166	366	0.143	7112	0.144	7478	0.983	0.987	100	0.143
4.498-5.029	0.176	328	0.145	6444	0.146	6772	0.984	0.989	100	0.146
5.029-5.806	0.176	270	0.169	5737	0.169	6007	0.983	0.985	100	0.168
5.806-7.108	0.206	251	0.186	4840	0.187	5100	0.976	0.981	99.8235	0.186
7.108-10.04	0.178	204	0.16	3806	0.161	4010	0.983	0.985	100	0.171
10.04-148.634	0.238	111	0.216	2155	0.217	2267	0.961	0.967	99.9559	0.236

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.1605	-0.0977	-0.0318	0.5205	-0.0979	0.0912	-0.1247	-0.1804	-0.021	-0.0072	0.1247	0.0931	-0.0265	-0.0065	-0	0.3181	0.0879	0.0397	0.3442	0.0546	0.4078	104.1531	18.2318	24.1906
2	0.3172	0.1307	0.0347	0.3546	-0.0904	0.064	0.0362	0.0728	-0.0384	0.0433	-0.0332	0.0377	-0.0164	-0.0433	-0.003	0.334	-0.0223	-0.0157	0.2819	-0.0026	0.4326	89.6883	13.6293	-15.696
3	0.3549	-0.0691	0.0354	0.5763	0.276	0.1581	-0.0782	-0.1292	-0.0693	-0.0288	0.1105	0.0764	-0.0152	0.0569	-0.0323	0.3321	0.0132	-0.0146	0.2807	0.0153	0.3634	132.5876	0.4727	7.1052
4	1.3521	0.059	0.1635	0.1781	-0.0015	0.2718	-0.0304	-0.246	-0.2369	0.1172	0.0807	0.0947	0.1089	0.1572	-0.0503	0.3925	0.1689	-0.0103	0.5024	0.1683	0.1572	142.7796	-16.029	50.352
5	0.7923	-0.1591	0.2192	0.5053	0.0843	0.2033	0.042	0.5745	-0.166	-0.1482	-0.0971	0.317	0.1028	0.0383	0.0551	0.3076	-0.0056	-0.197	0.7456	-0.2911	0.3584	86.3279	12.0842	-62.891
6	0.5266	0.1796	-0.1858	0.0863	-0.1566	0.9105	0.0554	-0.2754	0.1083	0.0845	-0.0074	0.0255	-0.1404	0.0412	-0.0479	0.4397	0.1367	0.023	0.6636	-0.155	0.0458	130.5414	17.198	62.9828
7	0.3888	-0.0034	0.0848	0.3967	0.2397	0.167	0.0364	0.1744	0.0589	0.0252	-0.0208	0.0002	0.0134	0.0262	-0.0156	0.3576	-0.001	-0.0143	0.3065	0.0181	0.3595	125.2418	24.1319	-21.2353
8	0.7909	-0.3794	-0.1746	0.2585	0.1105	0.8324	0.1245	0.4703	0.1217	-0.0454	-0.1599	0.0606	-0.0664	0.2031	0.0353	0.2994	0.0816	-0.0697	0.7538	0.2242	0.2551	110.1977	41.0902	-62.5086

Refinement TLS group

Selection: ALL

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