PDB-9mxi: Crystal Structure of synthetic antibody, COP-2, in complex with t...

ID or keywords:

Entry

Database: PDB / ID: 9mxi

Title

Crystal Structure of synthetic antibody, COP-2, in complex with the C-terminal domain of Clostridium perfringens Enterotoxin

Components

COP-2 antibody heavy chain
COP-2 antibody light chain
Heat-labile enterotoxin B chain

Keywords

IMMUNE SYSTEM/TOXIN / ENTEROTOXIN / SYNTHETIC ANTIBODY / TOXIN / IMMUNE SYSTEM-TOXIN complex

Function / homology

Clostridium enterotoxin / Clostridium enterotoxin / toxin activity / extracellular region / Heat-labile enterotoxin B chain

Function and homology information

Biological species

synthetic construct (others)

Clostridium perfringens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Ogbu, C.P. / Kapoor, S. / Vecchio, A.J.

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	R35GM138368	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	R01GM117372	United States

Citation

Journal: To Be Published
Title: Crystal Structure of synthetic antibody, COP-2, in complex with the C-terminal domain of Clostridium perfringens Enterotoxin
Authors: Ogbu, C.P. / Kapoor, S. / Vecchio, A.J.

History

Deposition	Jan 20, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 12, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9mxi.cif.gz	666.4 KB	Display	PDBx/mmCIF format
PDB format	pdb9mxi.ent.gz	550.1 KB	Display	PDB format
PDBx/mmJSON format	9mxi.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/mx/9mxi ftp://data.pdbj.org/pub/pdb/validation_reports/mx/9mxi	HTTPS FTP

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Related structure data

Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	SASBDB: SASDSJ9associated SAS data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

B: COP-2 antibody light chain

D: COP-2 antibody light chain

G: Heat-labile enterotoxin B chain

H: Heat-labile enterotoxin B chain

I: Heat-labile enterotoxin B chain

A: COP-2 antibody heavy chain

C: COP-2 antibody heavy chain

E: COP-2 antibody heavy chain

F: COP-2 antibody light chain

hetero molecules

208 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

B: COP-2 antibody light chain

A: COP-2 antibody heavy chain

hetero molecules

H: Heat-labile enterotoxin B chain

defined by author&software
Evidence: electron microscopy, gel filtration
69.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: COP-2 antibody light chain

C: COP-2 antibody heavy chain

hetero molecules

I: Heat-labile enterotoxin B chain

hetero molecules

defined by author&software
69.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: Heat-labile enterotoxin B chain

E: COP-2 antibody heavy chain

F: COP-2 antibody light chain

hetero molecules

defined by author&software
69.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	110.929, 197.434, 115.056
Angle α, β, γ (deg.)	90.00, 109.54, 90.00
Int Tables number	5
Space group name H-M	I121

#1: Antibody	COP-2 antibody light chain Mass: 26053.135 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Plasmid: pRH2.2 / Production host: Escherichia coli BL21 (bacteria)
#2: Protein	Heat-labile enterotoxin B chain Mass: 15114.945 Da / Num. of mol.: 3 / Fragment: C-terminal domain (UNP residues 192-319) Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium perfringens (bacteria) / Gene: cpe / Plasmid: pFastBac1 / Cell line (production host): Tn5 Expression Systems / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P01558
#3: Antibody	COP-2 antibody heavy chain Mass: 27799.080 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Plasmid: pRH2.2 / Production host: Escherichia coli BL21 (bacteria)
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 596 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
Has protein modification	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: 2.87 Å³/Da / Density % sol: 57.13 %
Crystal grow	Temperature: 277.15 K / Method: vapor diffusion, sitting drop / pH: 6.6 Details: 200 mM sodium chloride, 1.75 M ammonium sulfate, and 100 mM sodium cacodylate pH 6.6

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033167 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 22, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.033167 Å / Relative weight: 1
Reflection	Resolution: 2.2→30 Å / Num. obs: 116945 / % possible obs: 96.82 % / Redundancy: 2 % / B_iso Wilson estimate: 27.05 Å² / CC_1/2: 0.989 / CC star: 0.997 / R_merge(I) obs: 0.09232 / R_pim(I) all: 0.09232 / R_rim(I) all: 0.1306 / Net I/σ(I): 5.15
Reflection shell	Resolution: 2.2→2.279 Å / Redundancy: 2 % / R_merge(I) obs: 1.449 / Mean I/σ(I) obs: 0.85 / Num. unique obs: 23320 / CC_1/2: 0.378 / CC star: 0.741 / % possible all: 94.8

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Processing

Software

Name	Version	Classification
PHENIX	(1.13_2998: ???)	refinement
DIALS	0.82	data reduction
Aimless		data scaling
pointless		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.2→29.662 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.26 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2328	5910	5.18 %
R_work	0.1818	-	-
obs	0.1845	114047	96.87 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.2→29.662 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12695	0	72	598	13365

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	13160
X-RAY DIFFRACTION	f_angle_d	0.712	17900
X-RAY DIFFRACTION	f_dihedral_angle_d	12.126	7783
X-RAY DIFFRACTION	f_chiral_restr	0.047	1996
X-RAY DIFFRACTION	f_plane_restr	0.005	2263

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 (%)
2.2-2.225	0.3313	174	0.2776	3563	X-RAY DIFFRACTION	95
2.225-2.2512	0.3096	185	0.2653	3546	X-RAY DIFFRACTION	95
2.2512-2.2786	0.327	180	0.2726	3492	X-RAY DIFFRACTION	94
2.2786-2.3074	0.3126	183	0.2834	3408	X-RAY DIFFRACTION	92
2.3074-2.3378	0.3076	216	0.2477	3528	X-RAY DIFFRACTION	96
2.3378-2.3698	0.2838	193	0.2402	3740	X-RAY DIFFRACTION	99
2.3698-2.4036	0.313	202	0.2435	3642	X-RAY DIFFRACTION	99
2.4036-2.4395	0.2952	224	0.2387	3636	X-RAY DIFFRACTION	99
2.4395-2.4776	0.2677	190	0.2336	3648	X-RAY DIFFRACTION	99
2.4776-2.5182	0.3152	217	0.2246	3679	X-RAY DIFFRACTION	98
2.5182-2.5616	0.2518	188	0.2163	3615	X-RAY DIFFRACTION	98
2.5616-2.6081	0.2801	200	0.2164	3622	X-RAY DIFFRACTION	97
2.6081-2.6583	0.2813	133	0.2189	3624	X-RAY DIFFRACTION	97
2.6583-2.7125	0.2815	185	0.2095	3610	X-RAY DIFFRACTION	96
2.7125-2.7714	0.2605	169	0.2089	3528	X-RAY DIFFRACTION	94
2.7714-2.8359	0.26	194	0.2034	3423	X-RAY DIFFRACTION	92
2.8359-2.9067	0.2721	201	0.1991	3651	X-RAY DIFFRACTION	99
2.9067-2.9852	0.2494	199	0.1936	3657	X-RAY DIFFRACTION	99
2.9852-3.073	0.2473	200	0.1826	3690	X-RAY DIFFRACTION	98
3.073-3.1721	0.2305	203	0.1728	3646	X-RAY DIFFRACTION	98
3.1721-3.2853	0.223	188	0.173	3679	X-RAY DIFFRACTION	98
3.2853-3.4167	0.227	218	0.1628	3605	X-RAY DIFFRACTION	98
3.4167-3.5719	0.1979	222	0.1507	3547	X-RAY DIFFRACTION	95
3.5719-3.7599	0.2017	209	0.1535	3432	X-RAY DIFFRACTION	93
3.7599-3.9949	0.1853	194	0.1508	3698	X-RAY DIFFRACTION	99
3.9949-4.3026	0.1914	207	0.1371	3686	X-RAY DIFFRACTION	99
4.3026-4.734	0.17	187	0.1226	3698	X-RAY DIFFRACTION	98
4.734-5.4154	0.1745	198	0.1349	3547	X-RAY DIFFRACTION	95
5.4154-6.8092	0.2166	256	0.1768	3617	X-RAY DIFFRACTION	98
6.8092-29.66	0.2172	195	0.1758	3680	X-RAY DIFFRACTION	97

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	6.4775	-0.9725	1.9181	2.4364	-0.5537	3.2045	0.0322	0.2691	-0.1267	-0.4131	-0.2321	-0.3738	0.1011	0.3061	0.1334	0.2499	0.0297	0.078	0.2599	0.0607	0.1756	7.561	14.3	14.134
2	2.3152	-0.7001	-0.6709	2.2079	-0.4964	0.9637	0.017	-0.1634	-0.0155	-0.0943	-0.1439	-0.3355	-0.0026	0.3264	0.0993	0.1882	-0.0122	0.0241	0.2636	0.0336	0.1507	6.292	18.303	19.511
3	5.4446	-2.2926	3.9396	7.4126	3.2855	7.9309	0.2309	0.3718	-1.9081	0.1934	-0.4269	-0.3365	1.2876	-0.4113	0.2496	0.4883	-0.0155	0.0899	0.6178	-0.0586	0.8353	16.518	-21.19	27.19
4	3.4629	4.8645	2.0883	6.9339	3.0447	1.3974	0.3152	0.2979	-0.0234	-0.3846	-0.3261	-0.0877	0.0993	-0.4629	-0.0016	0.3956	0.1243	0.071	0.6183	0.2525	0.5258	17.905	-4.702	21.494
5	7.8056	5.9635	0.2008	8.1852	-0.4053	5.0172	-0.2003	0.9023	-0.4459	-0.5652	0.217	-0.3002	0.4032	-0.4278	-0.0563	0.3365	0.0836	0.0552	0.5772	0.029	0.4815	13.004	-13.919	24.469
6	4.9597	0.0376	0.2349	9.8869	-0.8633	3.2547	-0.6046	1.8724	-0.7273	-2.5813	0.3617	-1.212	1.003	0.1299	0.2187	0.7442	0.0644	0.3209	1.156	-0.1589	0.5865	18.805	-11.009	15.335
7	4.2285	2.5056	0.3973	2.76	-1.8087	3.8737	0.0363	-0.3955	-0.0955	0.0777	0.0038	0.078	-0.1387	0.1264	-0.0096	0.1995	0.0339	0.0338	0.3397	-0.0006	0.1692	-5.106	12.048	39.706
8	5.9959	0.2685	0.3241	4.0538	-1.6934	2.9153	0.0103	-0.1352	-0.2305	0.0379	-0.0719	0.1772	-0.0501	0.0289	0.0333	0.133	0.0175	-0.0023	0.1831	0.0108	0.0817	-9.604	12.739	30.417
9	1.7731	-0.8104	-0.1329	5.2534	-1.6612	1.6421	0.0458	-0.3131	-0.0859	0.0915	-0.0888	0.1779	-0.0581	0.1161	0.0439	0.1469	-0.0031	0.0164	0.2332	0.0096	0.112	-4.276	13.273	31.394
10	1.6159	-3.4455	2.4101	8.7659	-5.1872	3.6258	0.0185	-0.1396	-0.2431	0.502	0.1451	-0.234	-0.1215	-0.1299	-0.1578	0.172	-0.0018	0.033	0.2189	0.0509	0.2466	-0.835	-6.282	41.252
11	3.7402	3.8657	0.23	6.4961	-2.87	3.8469	-0.7087	0.3611	-0.8857	-0.2768	0.0299	-0.5687	0.9108	0.9035	0.533	0.4951	0.268	0.1908	0.4309	0.0941	0.8166	24.041	-19.663	29.222
12	3.6542	-3.3198	-3.4111	3.0338	3.0425	3.1562	0.3134	-0.2475	-0.1004	-0.1081	-0.3351	-0.5265	-0.1299	0.5809	-0.0828	0.2787	-0.0159	0.0549	0.3891	0.1678	0.5828	15.261	-13.745	39.992
13	6.1401	-3.7724	4.148	3.6777	-0.2589	6.783	0.1035	-1.0771	-0.6304	0.3949	0.3164	-0.5314	0.5073	0.1561	-0.4086	0.3696	-0.0066	-0.0165	0.5566	0.291	0.773	24.354	-12.398	41.935
14	5.9662	-2.806	-1.988	2.0683	1.207	0.8914	0.2881	1.0164	0.0143	-0.2474	-0.4655	-0.5087	0.0927	0.2569	0.0373	0.2638	0.1175	0.0977	0.537	0.2328	0.6661	17.017	-12.68	34.827
15	8.1575	-4.0509	-3.2025	2.0881	1.6564	1.3872	-0.3946	-0.5395	-0.9604	0.1226	-0.1947	-0.618	0.7427	0.5427	0.3061	0.3014	0.1799	0.1277	0.5685	0.3537	0.9799	18.879	-21.575	43.196
16	4.7459	2.5181	1.8316	1.894	0.6212	0.9328	0.2699	-0.8444	0.8448	0.4832	0.1743	-0.7309	0.2119	0.3575	-0.3657	0.3037	0.0685	-0.2115	0.2393	-0.1197	0.7892	12.259	-37.601	66.25
17	2.9846	-0.0606	0.0726	0.2159	0.6553	2.7903	-0.0397	-0.0733	-0.222	0.3318	0.151	-0.7897	0.156	0.1821	-0.0896	0.2249	0.0179	-0.0881	0.1903	-0.0377	0.4787	4.668	-38.626	59.901
18	7.923	1.8568	0.3871	3.8729	0.2155	3.9669	0.0431	0.4302	-0.1452	-0.0909	0.2549	-1.0366	0.1861	0.323	-0.2336	0.2224	0.0212	-0.0155	0.1817	-0.1105	0.5256	8.078	-44.002	52.339
19	3.0393	-2.1617	0.3847	2.9765	1.3548	1.9031	-0.0283	-0.1436	-0.1339	0.1235	0.3474	-1.2265	-0.0453	0.0474	-0.242	0.2795	0.0924	-0.1227	0.2451	-0.1278	0.766	13.479	-40.931	59.621
20	3.3917	-0.5738	0.6931	2.3292	0.7929	2.1502	-0.0025	-0.2795	-0.0396	0.082	0.0501	-0.3952	0.0324	0.0034	-0.0536	0.201	0.0205	-0.0399	0.0795	0.0061	0.4073	1.399	-34.873	59.787
21	4.3061	-4.7886	-4.9519	6.3483	4.3694	7.3589	-0.0722	-1.798	0.1716	0.4739	0.7675	-0.7587	-0.1025	0.7973	-0.6718	0.4968	0.1653	-0.1452	0.861	-0.0634	0.7001	16.152	-13.94	87.139
22	4.5538	-4.2394	0.4426	4.9365	0.7808	1.4369	-0.036	-0.4365	-0.8867	0.7811	0.3601	-0.5285	0.0998	0.2152	-0.1469	0.3318	0.0698	-0.1254	0.4082	-0.065	0.8681	15.213	-21.374	77.153
23	8.6942	-6.3322	-3.1714	8.7739	4.1994	8.334	-0.7333	-1.5349	-1.5453	1.5392	0.6011	0.7274	1.1848	0.3934	0.192	0.596	0.1565	0.0402	0.6964	0.2061	0.7736	12.933	-21.766	88.056
24	5.909	-2.0251	-2.9519	7.2055	6.2136	8.9909	0.1185	0.2332	0.5259	-0.0853	-0.0494	-0.3873	-0.0739	-0.0261	-0.0577	0.2353	-0.0034	-0.0251	0.1022	0.0728	0.2881	-5.232	-16.935	52.413
25	3.0534	-0.0793	-0.0992	4.7275	1.549	3.2043	0.0225	-0.0701	0.129	-0.1282	-0.0791	-0.1627	-0.016	-0.0537	0.0697	0.1394	-0.0005	-0.0379	0.0868	0.0265	0.2105	-7.858	-25.043	56.206
26	1.3438	2.8098	2.4771	6.2388	5.9708	6.0617	0.0478	-0.208	0.126	-0.1103	0.2055	-0.3459	0.2429	0.4867	-0.3257	0.2332	0.0039	-0.0203	0.1655	-0.026	0.2903	-1.121	-6.662	67.844
27	5.1869	-1.1613	1.1702	0.6306	-0.3117	1.7685	0.0636	-0.5744	0.0616	0.2322	0.2145	-0.6543	-0.0378	0.49	-0.1483	0.2917	0.0171	-0.1262	0.5018	-0.2308	0.6293	18.027	-5.148	78.805
28	7.6721	-3.9581	-1.7516	6.0714	0.9637	3.2119	0.0015	0.7975	0.5444	0.1669	-0.1101	-0.2129	-0.5227	0.1963	0.1187	0.3553	-0.1467	0.0441	0.2513	-0.0549	0.1658	11.572	30.891	82.004
29	3.7999	0.4774	-1.0941	2.1567	0.4726	4.8711	0.1379	-0.0866	0.0942	0.1284	0.0791	-0.0778	-0.2812	0.3528	-0.1921	0.1873	-0.0501	0.0119	0.2215	-0.0835	0.2179	5.852	24.543	89.435
30	5.2614	0.8945	1.708	1.1262	-0.5337	4.7698	-0.2296	-0.5106	-0.1333	0.4493	0.5103	-0.1953	-0.0836	0.7755	-0.2255	0.2862	-0.1169	0.0498	0.2783	-0.1144	0.206	13.505	26.396	88.372
31	1.1138	-0.0447	0.9771	0.9597	0.7866	2.3578	-0.263	0.6203	0.498	-0.271	0.4231	-0.1127	-0.5624	0.6321	0.0393	0.335	-0.2626	-0.0233	0.4304	-0.0102	0.2469	7.479	27.753	72.784
32	5.3498	3.2047	3.6621	2.2862	1.0856	5.9196	-0.8908	0.0274	1.0618	0.4727	-0.0414	0.4624	-2.638	0.1452	0.8632	1.0692	-0.1562	-0.1616	0.5251	0.0241	0.4143	8.055	35.395	59.363
33	4.3164	1.0385	-0.92	0.997	-0.5103	4.0639	-0.4483	0.4988	1.1265	-0.1993	0.9246	0.4324	-2.1787	1.4196	0.3473	1.2501	-0.5101	-0.2236	0.972	0.0186	0.411	15.692	36.25	59.865
34	6.4666	3.7802	3.6938	7.6213	5.29	4.1114	-0.0089	-0.2783	0.1176	0.126	-0.1443	0.5131	0.0338	-0.3496	0.2653	0.2374	0.0037	0.0646	0.164	0.0466	0.1519	-19.245	20.414	107.086
35	8.3778	1.5855	4.5132	7.8894	6.7366	7.7434	0.0635	-0.2835	0.1045	1.026	-0.1679	0.3472	0.2373	-0.2521	0.066	0.4009	-0.1088	0.0527	0.2558	0.0331	0.1331	-15.082	21.535	118.959
36	2.8463	0.0812	0.4991	3.3856	0.0907	3.7337	0.0234	-0.0329	-0.1737	0.0597	0.0071	-0.0071	0.2422	0.1262	-0.0204	0.1422	-0.0066	0.0162	0.1502	-0.0261	0.1155	-9.701	18.635	105.086
37	3.767	0.3659	-0.4122	6.0583	1.0371	3.413	0.3021	-0.1387	-0.5261	0.7101	-0.1368	-0.3315	0.8011	0.0642	-0.1443	0.3386	-0.0386	-0.0357	0.2119	0.0593	0.1642	-10.857	13.135	112.653
38	2.8067	-1.9545	-2.304	8.9269	7.7829	7.0171	0.297	0.0035	0.1728	-0.0567	0.205	-0.1912	-0.3597	0.2371	-0.4945	0.2952	-0.0475	0.0916	0.128	0.0347	0.3598	-20.535	39.033	93.453
39	9.3686	-4.967	-4.8466	4.4517	2.5601	4.5552	0.1393	-0.3482	1.002	0.3536	0.5543	0.086	-1.5153	0.4886	-0.6911	0.5191	-0.0799	0.2126	0.2814	0.0079	0.5061	-25.667	49.542	100.373
40	1.8642	0.0953	-0.5006	2.9872	-0.1796	2.1287	0.1549	0.1368	0.3748	-0.0407	0.0194	0.0659	-0.5158	-0.1326	-0.1268	0.292	0.0232	0.0698	0.1503	0.0366	0.2116	-30.212	37.925	92.275
41	4.6717	2.0119	3.8235	1.0903	2.4451	6.1054	-0.2282	0.9097	0.892	-0.7874	-0.0906	-0.0515	-1.1924	0.1618	0.2674	0.6494	0.037	0.2066	0.3864	0.1765	0.4998	-25.407	47.248	78.971
42	4.8226	-1.4806	-1.7647	3.3984	2.4518	4.975	0.3534	0.0882	0.5414	0.5532	-0.0512	-0.0475	-0.7362	-0.285	-0.3062	0.404	-0.0472	0.1279	0.1097	-0.025	0.3286	-32.68	46.204	101.128
43	4.5354	-3.9606	0.6699	6.6298	-1.4202	3.2574	-0.0158	0.1853	-0.0161	-0.1266	-0.2352	0.1464	-0.0757	-0.2026	0.2227	0.2309	-0.0186	-0.0685	0.2354	-0.0618	0.1754	21.02	41.231	93.498
44	3.1912	-1.1817	-0.3928	4.7912	-0.458	2.5243	0.1013	0.3634	0.2344	-0.4041	-0.1683	0.022	-0.2221	-0.1813	0.0594	0.2912	0.0412	-0.0221	0.1817	-0.0423	0.1472	24.484	47.129	93.703
45	4.2485	0.2953	-3.2584	5.2088	0.6559	3.0271	0.0236	0.2271	-0.0032	-0.4513	-0.1762	-0.5017	-0.3468	-0.208	0.1199	0.2125	0.042	-0.0123	0.1604	-0.015	0.3066	30.48	51.578	98.787
46	3.619	-0.0156	-0.168	2.3358	0.2235	2.7824	0.1274	0.3188	0.2084	-0.5691	-0.1832	-0.1068	-0.119	-0.0879	0.0504	0.3452	0.0475	0.008	0.1397	-0.0363	0.1939	27.759	46.223	92.81
47	2.2014	0.16	-1.0645	3.9995	0.0801	4.6098	-0.0881	0.1796	-0.1832	0.1054	0.1349	-0.0056	0.4534	-0.1168	-0.0643	0.1721	-0.0326	-0.0103	0.1855	-0.0647	0.1717	-6.288	9.948	74.683
48	3.0898	-0.3442	0.0945	1.0959	0.4477	5.7941	0.0759	0.2695	-0.1007	-0.0116	0.0753	0.0834	-0.1031	-0.0244	-0.1301	0.1542	-0.0284	0.0241	0.128	-0.0481	0.1501	-8.108	16.447	75.485
49	1.5702	1.3958	-3.5555	2.0139	-3.4552	8.0737	0.0663	0.1413	0.0766	0.1311	-0.2937	-0.0001	-0.1366	0.9593	0.2713	0.1743	-0.0206	0.0159	0.3727	-0.0406	0.1497	-0.742	15.844	54.795
50	2.0846	0.7344	0.013	0.3109	0.0121	0.0383	0.0716	0.8085	0.0472	-0.1727	0.0477	-0.2462	-0.4979	1.8795	-0.0055	0.4618	-0.4941	0.0627	1.4734	0.1077	0.2534	17.069	27.043	49.392
51	1.6874	-0.6501	0.6377	0.5169	0.0253	0.5076	-0.0619	0.3889	-0.1129	-0.3839	-0.0896	-0.1211	0.0395	0.5135	-0.1651	-0.0747	-0.2639	-0.2354	2.319	-0.2534	0.3105	26.7	20.13	45.292
52	1.5895	0.4734	-0.4387	0.6876	-0.0992	0.9731	-0.1241	0.5419	0.196	-0.1645	0.0539	-0.1582	-0.8603	1.8863	-0.0606	0.3213	-0.3813	0.1035	1.4333	0.0127	0.243	15.426	22.496	48.037

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 4:42 )	A	4 - 42
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 43:135 )	A	43 - 135
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 136:159 )	A	136 - 159
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 160:170 )	A	160 - 170
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 171:212 )	A	171 - 212
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 213:229 )	A	213 - 229
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 1:26 )	B	1 - 26
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 27:76 )	B	27 - 76
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 77:103 )	B	77 - 103
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 104:115 )	B	104 - 115
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 116:130 )	B	116 - 130
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 131:152 )	B	131 - 152
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 153:165 )	B	153 - 165
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 166:190 )	B	166 - 190
15	X-RAY DIFFRACTION	15	( CHAIN B AND RESID 191:213 )	B	191 - 213
16	X-RAY DIFFRACTION	16	( CHAIN C AND RESID 4:20 )	C	4 - 20
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 21:55 )	C	21 - 55
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 56:76 )	C	56 - 76
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 77:94 )	C	77 - 94
20	X-RAY DIFFRACTION	20	( CHAIN C AND RESID 95:135 )	C	95 - 135
21	X-RAY DIFFRACTION	21	( CHAIN C AND RESID 136:159 )	C	136 - 159
22	X-RAY DIFFRACTION	22	( CHAIN C AND RESID 160:193 )	C	160 - 193
23	X-RAY DIFFRACTION	23	( CHAIN C AND RESID 194:229 )	C	194 - 229
24	X-RAY DIFFRACTION	24	( CHAIN D AND RESID 2:26 )	D	2 - 26
25	X-RAY DIFFRACTION	25	( CHAIN D AND RESID 27:103 )	D	27 - 103
26	X-RAY DIFFRACTION	26	( CHAIN D AND RESID 104:115 )	D	104 - 115
27	X-RAY DIFFRACTION	27	( CHAIN D AND RESID 116:211 )	D	116 - 211
28	X-RAY DIFFRACTION	28	( CHAIN E AND RESID 3:20 )	E	3 - 20
29	X-RAY DIFFRACTION	29	( CHAIN E AND RESID 21:76 )	E	21 - 76
30	X-RAY DIFFRACTION	30	( CHAIN E AND RESID 77:94 )	E	77 - 94
31	X-RAY DIFFRACTION	31	( CHAIN E AND RESID 95:166 )	E	95 - 166
32	X-RAY DIFFRACTION	32	( CHAIN E AND RESID 167:183 )	E	167 - 183
33	X-RAY DIFFRACTION	33	( CHAIN E AND RESID 184:224 )	E	184 - 224
34	X-RAY DIFFRACTION	34	( CHAIN G AND RESID 201:216 )	G	201 - 216
35	X-RAY DIFFRACTION	35	( CHAIN G AND RESID 217:227 )	G	217 - 227
36	X-RAY DIFFRACTION	36	( CHAIN G AND RESID 228:302 )	G	228 - 302
37	X-RAY DIFFRACTION	37	( CHAIN G AND RESID 303:322 )	G	303 - 322
38	X-RAY DIFFRACTION	38	( CHAIN H AND RESID 200:217 )	H	200 - 217
39	X-RAY DIFFRACTION	39	( CHAIN H AND RESID 218:227 )	H	218 - 227
40	X-RAY DIFFRACTION	40	( CHAIN H AND RESID 228:302 )	H	228 - 302
41	X-RAY DIFFRACTION	41	( CHAIN H AND RESID 303:312 )	H	303 - 312
42	X-RAY DIFFRACTION	42	( CHAIN H AND RESID 313:321 )	H	313 - 321
43	X-RAY DIFFRACTION	43	( CHAIN I AND RESID 201:227 )	I	201 - 227
44	X-RAY DIFFRACTION	44	( CHAIN I AND RESID 228:258 )	I	228 - 258
45	X-RAY DIFFRACTION	45	( CHAIN I AND RESID 259:284 )	I	259 - 284
46	X-RAY DIFFRACTION	46	( CHAIN I AND RESID 285:321 )	I	285 - 321
47	X-RAY DIFFRACTION	47	( CHAIN F AND RESID 2:39 )	F	2 - 39
48	X-RAY DIFFRACTION	48	( CHAIN F AND RESID 40:103 )	F	40 - 103
49	X-RAY DIFFRACTION	49	( CHAIN F AND RESID 104:115 )	F	104 - 115
50	X-RAY DIFFRACTION	50	( CHAIN F AND RESID 116:149 )	F	116 - 149
51	X-RAY DIFFRACTION	51	( CHAIN F AND RESID 150:161 )	F	150 - 161
52	X-RAY DIFFRACTION	52	( CHAIN F AND RESID 162:209 )	F	162 - 209

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