PDB-8ajv: Crystal structure of the Q65N mutant of S-adenosyl-L-homocysteine...

ID or keywords:

Entry

Database: PDB / ID: 8ajv

Title

Crystal structure of the Q65N mutant of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa crystallized in the presence of K+ cations

Components

Adenosylhomocysteinase

Keywords

HYDROLASE / REGULATION OF SAM-DEPENDENT METHYLATION REACTIONS

Function / homology

Function and homology information

L-homocysteine biosynthetic process / adenosylhomocysteinase / adenosylhomocysteinase activity / S-adenosylmethionine cycle / one-carbon metabolic process / cytosol
Similarity search - Function

Biological species

Pseudomonas aeruginosa PAO1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Drozdzal, P. / Wozniak, K. / Malecki, P. / Gawel, M. / Komorowska, M. / Brzezinski, K.

Funding support

Poland, 1items

Citation

Journal: To Be Published
Title: Crystal structure of the Q65N mutant of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa crystallized in the presence of K+ cations
Authors: Drozdzal, P. / Wozniak, K. / Malecki, P. / Gawel, M. / Komorowska, M. / Brzezinski, K.

History

Deposition	Jul 28, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 16, 2023	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8ajv.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb8ajv.ent.gz		Display	PDB format
PDBx/mmJSON format	8ajv.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8ajv_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	8ajv_full_validation.pdf.gz	3.1 MB	Display
Data in XML	8ajv_validation.xml.gz	160.9 KB	Display
Data in CIF	8ajv_validation.cif.gz	231.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/aj/8ajv ftp://data.pdbj.org/pub/pdb/validation_reports/aj/8ajv	HTTPS FTP

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Related structure data

Related structure data	6f3mS S: Starting model for refinement
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

AAA: Adenosylhomocysteinase

BBB: Adenosylhomocysteinase

CCC: Adenosylhomocysteinase

DDD: Adenosylhomocysteinase

FFF: Adenosylhomocysteinase

GGG: Adenosylhomocysteinase

HHH: Adenosylhomocysteinase

III: Adenosylhomocysteinase

hetero molecules

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

1

AAA: Adenosylhomocysteinase

BBB: Adenosylhomocysteinase

CCC: Adenosylhomocysteinase

DDD: Adenosylhomocysteinase

hetero molecules

defined by author&software
Evidence: gel filtration
212 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

FFF: Adenosylhomocysteinase

GGG: Adenosylhomocysteinase

HHH: Adenosylhomocysteinase

III: Adenosylhomocysteinase

hetero molecules

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

Unit cell

Length a, b, c (Å)	111.481, 211.877, 111.351
Angle α, β, γ (deg.)	90.000, 105.325, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Beg auth comp-ID: GLY / Beg label comp-ID: GLY / End auth comp-ID: TYR / End label comp-ID: TYR / Auth seq-ID: 9 - 469 / Label seq-ID: 12 - 472

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

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Protein , 1 types, 8 molecules AAABBBCCCDDDFFFGGGHHHIII

#1: Protein	Adenosylhomocysteinase / S-adenosyl-L-homocysteine hydrolase / AdoHcyase Mass: 51721.008 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1 Gene: ahcY, sahH, PA0432 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9I685, adenosylhomocysteinase

#1: Protein

Adenosylhomocysteinase / S-adenosyl-L-homocysteine hydrolase / AdoHcyase

Mass: 51721.008 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas aeruginosa PAO1 (bacteria)
Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1
Gene: ahcY, sahH, PA0432 / Production host:

Escherichia coli (E. coli) / References: UniProt: Q9I685, adenosylhomocysteinase

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Non-polymers , 6 types, 2867 molecules

#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: NAD*YM
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	... ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: PO₄
#5: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: K / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2820 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.07 Å³/Da / Density % sol: 59.87 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 50 mM KH2PO4, 20% (w/v) PEG8000, 20% (v/v) glycerol

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, EMBL c/o DESY

/ Beamline: P13 (MX1) / Wavelength: 0.9762 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 21, 2021

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9762 Å / Relative weight: 1

Reflection twin

Type	Crystal-ID	ID	Operator	Domain-ID	Fraction
pseudo-merohedral	1	1	H, K, L	1	0.8608
pseudo-merohedral	2	2	-L, -K, -H	2	0.1392

Reflection

Resolution: 1.9→95.879 Å / Num. obs: 453838 / % possible obs: 99 % / Redundancy: 6.622 % / CC_1/2: 0.997 / Net I/σ(I): 9.72

Reflection shell

Resolution: 1.9→1.95 Å / Num. unique obs: 71143 / CC_1/2: 0.593

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6F3M

6f3m

Resolution: 1.9→95.879 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.941 / SU B: 2.65 / SU ML: 0.049 / Cross valid method: FREE R-VALUE / ESU R: 0.023 / ESU R Free: 0.023 / Details: HYDROGEN ATOMS WERE ADDED AT RIDING POSITIONS

	R_factor	Num. reflection	% reflection
R_free	0.1938	1163	0.301 %
R_work	0.1604	385531	-
all	0.16	-	-
obs	-	386694	99.214 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL PLUS MASK

Displacement parameters

B_iso mean: 36.115 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-7.686 Å²	-0 Å²	-0.554 Å²
2-	-	17.862 Å²	0 Å²
3-	-	-	-10.176 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→95.879 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28408	0	559	2820	31787

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.013	29881
X-RAY DIFFRACTION	r_bond_other_d	0	0.016	28325
X-RAY DIFFRACTION	r_angle_refined_deg	1.53	1.636	40607
X-RAY DIFFRACTION	r_angle_other_deg	1.325	1.583	65288
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.822	5	3833
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.917	23.756	1419
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.256	15	5121
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.942	15	137
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	3965
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.02	34262
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	6464
X-RAY DIFFRACTION	r_nbd_refined	0.204	0.2	6357
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.181	0.2	26784
X-RAY DIFFRACTION	r_nbtor_refined	0.154	0.2	14231
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.079	0.2	13060
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.225	0.2	2315
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.15	0.2	12
X-RAY DIFFRACTION	r_metal_ion_refined	0.084	0.2	2
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.203	0.2	27
X-RAY DIFFRACTION	r_nbd_other	0.192	0.2	83
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.206	0.2	30
X-RAY DIFFRACTION	r_mcbond_it	2.422	2.609	15062
X-RAY DIFFRACTION	r_mcbond_other	2.422	2.609	15061
X-RAY DIFFRACTION	r_mcangle_it	2.717	3.91	18908
X-RAY DIFFRACTION	r_mcangle_other	2.717	3.91	18909
X-RAY DIFFRACTION	r_scbond_it	2.761	2.788	14819
X-RAY DIFFRACTION	r_scbond_other	2.761	2.788	14820
X-RAY DIFFRACTION	r_scangle_it	3.35	4.123	21674
X-RAY DIFFRACTION	r_scangle_other	3.35	4.123	21675
X-RAY DIFFRACTION	r_lrange_it	4.466	51.301	134703
X-RAY DIFFRACTION	r_lrange_other	4.466	51.302	134704
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.059	0.05	15361
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.058	0.05	15571
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.063	0.05	15459
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.054	0.05	15589
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.062	0.05	15324
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.057	0.05	15560
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.065	0.05	15429
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.054	0.05	15312
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.054	0.05	15302
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.057	0.05	15313
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.048	0.05	15328
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.057	0.05	15285
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.058	0.05	15258
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.055	0.05	15439
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.054	0.05	15534
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.061	0.05	15320
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.046	0.05	15548
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.059	0.05	15370
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.066	0.05	15547
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.068	0.05	15391
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.063	0.05	15495
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.052	0.05	15593
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.063	0.05	15447
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.058	0.05	15615
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.063	0.05	15558
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.062	0.05	15284
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.064	0.05	15275
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.064	0.05	15268

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.05918	0.05009
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.05918	0.05009
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.05791	0.05009
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.05791	0.05009
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.06276	0.05008
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.06276	0.05008
4	7	AAA	X-RAY DIFFRACTION	Local ncs	0.05388	0.05009
4	8	FFF	X-RAY DIFFRACTION	Local ncs	0.05388	0.05009
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.0624	0.05009
5	10	GGG	X-RAY DIFFRACTION	Local ncs	0.0624	0.05009
6	11	AAA	X-RAY DIFFRACTION	Local ncs	0.05723	0.05009
6	12	HHH	X-RAY DIFFRACTION	Local ncs	0.05723	0.05009
7	13	AAA	X-RAY DIFFRACTION	Local ncs	0.06505	0.05008
7	14	III	X-RAY DIFFRACTION	Local ncs	0.06505	0.05008
8	15	BBB	X-RAY DIFFRACTION	Local ncs	0.0539	0.05009
8	16	CCC	X-RAY DIFFRACTION	Local ncs	0.0539	0.05009
9	17	BBB	X-RAY DIFFRACTION	Local ncs	0.05413	0.05009
9	18	DDD	X-RAY DIFFRACTION	Local ncs	0.05413	0.05009
10	19	BBB	X-RAY DIFFRACTION	Local ncs	0.05749	0.05009
10	20	FFF	X-RAY DIFFRACTION	Local ncs	0.05749	0.05009
11	21	BBB	X-RAY DIFFRACTION	Local ncs	0.04774	0.05009
11	22	GGG	X-RAY DIFFRACTION	Local ncs	0.04774	0.05009
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.05678	0.05009
12	24	HHH	X-RAY DIFFRACTION	Local ncs	0.05678	0.05009
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.05818	0.05009
13	26	III	X-RAY DIFFRACTION	Local ncs	0.05818	0.05009
14	27	CCC	X-RAY DIFFRACTION	Local ncs	0.05524	0.05009
14	28	DDD	X-RAY DIFFRACTION	Local ncs	0.05524	0.05009
15	29	CCC	X-RAY DIFFRACTION	Local ncs	0.05435	0.05009
15	30	FFF	X-RAY DIFFRACTION	Local ncs	0.05435	0.05009
16	31	CCC	X-RAY DIFFRACTION	Local ncs	0.06095	0.05009
16	32	GGG	X-RAY DIFFRACTION	Local ncs	0.06095	0.05009
17	33	CCC	X-RAY DIFFRACTION	Local ncs	0.04633	0.05009
17	34	HHH	X-RAY DIFFRACTION	Local ncs	0.04633	0.05009
18	35	CCC	X-RAY DIFFRACTION	Local ncs	0.05917	0.05009
18	36	III	X-RAY DIFFRACTION	Local ncs	0.05917	0.05009
19	37	DDD	X-RAY DIFFRACTION	Local ncs	0.06577	0.05009
19	38	FFF	X-RAY DIFFRACTION	Local ncs	0.06577	0.05009
20	39	DDD	X-RAY DIFFRACTION	Local ncs	0.06755	0.05009
20	40	GGG	X-RAY DIFFRACTION	Local ncs	0.06755	0.05009
21	41	DDD	X-RAY DIFFRACTION	Local ncs	0.06272	0.05009
21	42	HHH	X-RAY DIFFRACTION	Local ncs	0.06272	0.05009
22	43	DDD	X-RAY DIFFRACTION	Local ncs	0.05218	0.05009
22	44	III	X-RAY DIFFRACTION	Local ncs	0.05218	0.05009
23	45	FFF	X-RAY DIFFRACTION	Local ncs	0.06335	0.05009
23	46	GGG	X-RAY DIFFRACTION	Local ncs	0.06335	0.05009
24	47	FFF	X-RAY DIFFRACTION	Local ncs	0.05798	0.05009
24	48	HHH	X-RAY DIFFRACTION	Local ncs	0.05798	0.05009
25	49	FFF	X-RAY DIFFRACTION	Local ncs	0.06301	0.05009
25	50	III	X-RAY DIFFRACTION	Local ncs	0.06301	0.05009
26	51	GGG	X-RAY DIFFRACTION	Local ncs	0.0619	0.05009
26	52	HHH	X-RAY DIFFRACTION	Local ncs	0.0619	0.05009
27	53	GGG	X-RAY DIFFRACTION	Local ncs	0.06392	0.05009
27	54	III	X-RAY DIFFRACTION	Local ncs	0.06392	0.05009
28	55	HHH	X-RAY DIFFRACTION	Local ncs	0.06361	0.05009
28	56	III	X-RAY DIFFRACTION	Local ncs	0.06361	0.05009

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.9-1.95	0.272	75	0.219	27054	X-RAY DIFFRACTION	94.0477
1.95-2.003	0.215	92	0.186	27626	X-RAY DIFFRACTION	99.0035
2.003-2.061	0.196	87	0.179	27092	X-RAY DIFFRACTION	99.2296
2.061-2.124	0.239	76	0.169	26126	X-RAY DIFFRACTION	99.3177
2.124-2.194	0.197	78	0.16	25478	X-RAY DIFFRACTION	99.374
2.194-2.271	0.224	82	0.16	24642	X-RAY DIFFRACTION	99.5731
2.271-2.357	0.197	67	0.149	23795	X-RAY DIFFRACTION	99.4706
2.357-2.453	0.201	74	0.157	22868	X-RAY DIFFRACTION	99.6309
2.453-2.562	0.186	65	0.157	22041	X-RAY DIFFRACTION	99.7923
2.562-2.687	0.251	58	0.161	21064	X-RAY DIFFRACTION	99.6885
2.687-2.832	0.182	58	0.172	20007	X-RAY DIFFRACTION	99.8656
2.832-3.004	0.192	63	0.167	19025	X-RAY DIFFRACTION	99.8901
3.004-3.211	0.188	53	0.169	17819	X-RAY DIFFRACTION	99.9217
3.211-3.468	0.205	43	0.163	16705	X-RAY DIFFRACTION	100.1495
3.468-3.798	0.148	42	0.156	15245	X-RAY DIFFRACTION	99.8954
3.798-4.246	0.18	44	0.144	13862	X-RAY DIFFRACTION	99.9497
4.246-4.901	0.141	38	0.133	12212	X-RAY DIFFRACTION	99.9347
4.901-5.999	0.185	33	0.157	10364	X-RAY DIFFRACTION	100.0674
5.999-8.467	0.229	23	0.171	8036	X-RAY DIFFRACTION	99.938
8.467-95.879	0.292	12	0.183	4470	X-RAY DIFFRACTION	99.5336

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	1.102	-0.2624	-0.349	0.7531	0.1984	0.9194	0.0216	0.1932	0.0183	-0.0564	-0.0392	0.1344	0.0268	-0.1639	0.0176	0.0192	-0.0029	-0.0484	0.1084	0.0121	0.1451	18.9265	-45.5338	27.9279
2	0.8091	0.1927	-0.0856	0.3958	0.1994	0.6387	0.0765	0.0586	0.1748	-0.0195	-0.035	0.0714	-0.1348	-0.0819	-0.0415	0.0503	0.0189	-0.0164	0.0323	0.0441	0.1773	38.2317	-25.815	33.7258
3	0.651	-0.0087	-0.0105	0.3096	0.215	0.3086	0.0512	0.036	0.0861	-0.0297	-0.0378	0.0992	-0.0404	-0.1012	-0.0134	0.0263	0.0223	-0.0253	0.0443	0.018	0.1476	30.3582	-38.5582	37.3514
4	0.5071	-0.0423	-0.094	0.8939	0.0443	0.7604	-0.0007	0.303	-0.0189	-0.3143	0.0286	-0.0915	0.0287	0.0194	-0.0278	0.1983	-0.0155	0.0009	0.2474	0.0186	0.1371	59.4162	-41.75	1.7847
5	1.3694	0.0334	-0.187	0.7618	0.149	1.12	0.0051	0.1667	-0.0553	-0.1119	0.0087	-0.0846	0.0388	0.0095	-0.0138	0.0434	0.0054	-0.0281	0.0218	-0.0135	0.0799	59.7591	-52.9851	27.4878
6	0.5621	0.4029	0.0014	0.8476	0.1101	0.3905	-0.0379	0.225	-0.0108	-0.1872	0.0459	-0.1052	-0.0095	0.0324	-0.008	0.0685	0.0205	-0.0104	0.1219	0.0186	0.1016	63.1664	-42.5069	17.3943
7	1.3014	-0.0001	-0.6235	0.529	0.0603	1.239	0.0474	-0.1408	0.0455	0.0781	-0.018	-0.1079	-0.0162	0.1912	-0.0294	0.0287	-0.0081	-0.0541	0.0723	0.0006	0.1259	90.8928	-38.664	53.4069
8	0.6822	-0.0679	-0.0664	0.5441	-0.0185	0.6612	0.0742	0.0169	0.1066	-0.0223	-0.0247	-0.0204	-0.1113	0.0717	-0.0495	0.0352	-0.015	-0.0135	0.0129	0.0174	0.1202	71.163	-24.43	38.969
9	0.6075	0.0822	-0.1139	0.3877	-0.1518	0.4062	0.0468	0.0259	0.0223	0.0251	-0.026	-0.0727	-0.0466	0.1151	-0.0209	0.022	-0.0163	-0.0308	0.0421	0.0075	0.0957	79.4806	-37.1989	42.129
10	0.8547	-0.008	-0.0123	0.6578	-0.084	0.8593	0.0379	-0.1864	0.0988	0.2255	0.0085	0.1387	-0.1292	-0.0936	-0.0464	0.2007	-0.0332	0.0387	0.096	-0.0697	0.1805	50.6293	-22.6021	74.7599
11	1.391	0.0121	-0.1875	0.6074	0.1238	1.0832	0.0514	-0.1301	0.0141	0.1338	-0.0125	0.0964	-0.0254	-0.0211	-0.0389	0.0491	-0.0092	-0.0071	0.0144	0.0059	0.0801	50.1031	-45.0681	57.7638
12	0.7342	-0.3017	0.0568	0.5758	-0.209	0.5093	0.0237	-0.1976	0.0999	0.1556	0.0347	0.1306	-0.1221	-0.0621	-0.0584	0.095	-0.02	0.018	0.0691	-0.0359	0.1641	46.1253	-30.608	61.7322
13	0.8334	0.3376	-0.2809	0.6406	-0.2502	1.0574	0.0053	-0.2369	0.008	0.1576	-0.0459	-0.0392	-0.0171	0.2104	0.0406	0.1056	0.0101	-0.034	0.1297	-0.0102	0.0465	102.057	25.6091	49.6466
14	0.6317	0.1236	0.0651	0.469	0.1345	0.6936	-0.0473	-0.0734	-0.1503	0.0249	-0.0305	-0.0648	0.2155	0.1152	0.0778	0.1541	0.0651	0.0098	0.0399	0.037	0.0996	101.3647	6.1554	29.1622
15	0.3718	0.1766	-0.0514	0.4563	-0.0905	0.6709	-0.0249	-0.1081	-0.0528	0.0701	-0.0136	-0.0229	0.0732	0.0533	0.0384	0.0864	0.0163	-0.0246	0.0446	0.0098	0.0487	95.8547	19.1512	36.1098
16	0.6125	0.0463	-0.0896	0.8095	-0.0441	0.2543	-0.0393	-0.0566	-0.0478	-0.0524	0.0074	-0.2808	0.0272	0.2759	0.0319	0.1536	0.038	-0.01	0.3463	0.0276	0.2711	138.1564	21.0467	17.6171
17	0.9814	0.0962	-0.3258	0.7322	-0.0639	1.2978	-0.0363	-0.0378	0.0292	-0.0748	0.0014	-0.1257	-0.0136	0.2506	0.0349	0.0565	-0.0086	-0.0306	0.0868	-0.0037	0.0653	113.5604	33.0816	10.4173
18	0.2741	0.0339	-0.1117	0.7037	0.2784	0.6292	-0.0439	-0.0391	-0.0554	-0.1268	0.0097	-0.1904	0.0437	0.2854	0.0342	0.1177	0.0363	0.0025	0.2016	0.0194	0.1542	124.065	22.2483	9.7048
19	1.2969	-0.0986	-0.5478	0.148	0.0364	1.2287	-0.048	0.1893	-0.0565	-0.1194	0.0008	-0.0034	0.1835	-0.0612	0.0472	0.1766	-0.0266	-0.0093	0.0406	-0.0184	0.042	96.3962	19.2703	-26.4194
20	0.4841	0.0232	0.003	0.1873	-0.0768	0.592	-0.0502	0.0439	-0.1716	-0.0328	-0.0163	-0.0686	0.2007	0.1141	0.0665	0.2317	0.0394	0.0331	0.0332	-0.0181	0.1216	104.5648	4.6634	-3.4781
21	0.3097	-0.1756	-0.0472	0.1227	0.0362	0.5658	-0.0227	0.0438	-0.03	-0.0329	-0.0225	-0.0026	0.117	0.1143	0.0451	0.157	0.0114	0.0138	0.0658	-0.0159	0.073	103.9813	17.2937	-12.4082
22	0.6119	-0.3134	-0.1911	0.7389	0.3757	1.0219	-0.1076	0.0975	-0.1679	0.0419	0.0094	0.2435	0.326	-0.3535	0.0981	0.2429	-0.16	0.0143	0.1755	-0.0145	0.1775	64.4517	4.2995	7.2259
23	0.9594	0.2336	-0.4233	0.7389	-0.1204	1.6482	-0.0793	0.0471	0.0396	0.0216	0.0776	0.0725	0.0623	-0.1574	0.0017	0.0416	0.0005	-0.0327	0.0214	0.0029	0.0429	81.6248	25.9724	11.8701
24	0.43	-0.0046	-0.1345	0.4931	-0.4482	1.0334	-0.089	0.0281	-0.0694	0.0376	0.072	0.1129	0.1781	-0.2296	0.017	0.1465	-0.0492	0.0037	0.0537	-0.0142	0.09	76.4627	11.9409	14.4022

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	AAA	9 - 169
2	X-RAY DIFFRACTION	2	ALL	AAA	170 - 331
3	X-RAY DIFFRACTION	3	ALL	AAA	332 - 469
4	X-RAY DIFFRACTION	4	ALL	BBB	9 - 172
5	X-RAY DIFFRACTION	5	ALL	BBB	173 - 329
6	X-RAY DIFFRACTION	6	ALL	BBB	330 - 469
7	X-RAY DIFFRACTION	7	ALL	CCC	9 - 172
8	X-RAY DIFFRACTION	8	ALL	CCC	173 - 329
9	X-RAY DIFFRACTION	9	ALL	CCC	330 - 469
10	X-RAY DIFFRACTION	10	ALL	DDD	9 - 172
11	X-RAY DIFFRACTION	11	ALL	DDD	173 - 329
12	X-RAY DIFFRACTION	12	ALL	DDD	330 - 469
13	X-RAY DIFFRACTION	13	ALL	FFF	9 - 172
14	X-RAY DIFFRACTION	14	ALL	FFF	173 - 329
15	X-RAY DIFFRACTION	15	ALL	FFF	330 - 469
16	X-RAY DIFFRACTION	16	ALL	GGG	9 - 172
17	X-RAY DIFFRACTION	17	ALL	GGG	173 - 329
18	X-RAY DIFFRACTION	18	ALL	GGG	330 - 469
19	X-RAY DIFFRACTION	19	ALL	HHH	9 - 172
20	X-RAY DIFFRACTION	20	ALL	HHH	173 - 329
21	X-RAY DIFFRACTION	21	ALL	HHH	330 - 469
22	X-RAY DIFFRACTION	22	ALL	III	9 - 172
23	X-RAY DIFFRACTION	23	ALL	III	173 - 329
24	X-RAY DIFFRACTION	24	ALL	III	330 - 469

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