PDB-6xlq: Crystal Structure of the Human BTN3A1 Ectodomain in Complex with ...

ID or keywords:

Entry

Database: PDB / ID: 6xlq

Title

Crystal Structure of the Human BTN3A1 Ectodomain in Complex with the CTX-2026 Fab

Components

Butyrophilin subfamily 3 member A1
CTX-2026 Heavy Chain
CTX-2026 Light Chain

Keywords

IMMUNE SYSTEM / Gamma/Delta T cell Activation Alpha/Beta T cell Suppression

Function / homology

Function and homology information

Butyrophilin (BTN) family interactions / activated T cell proliferation / regulation of cytokine production / positive regulation of cytokine production / positive regulation of type II interferon production / T cell receptor signaling pathway / adaptive immune response / external side of plasma membrane / signaling receptor binding / plasma membrane
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3 Å

Authors

Payne, K.K. / Mine, J.A. / Biswas, S. / Chaurio, R.A. / Perales-Puchalt, A. / Anadon, C.M. / Costich, T.L. / Harro, C.M. / Walrath, J. / Ming, Q. ...

Funding support

United States, 5items

Organization	Grant number	Country
National Institutes of Health/National Cancer Institute (NIH/NCI)	R01CA157664	United States
National Institutes of Health/National Cancer Institute (NIH/NCI)	R01CA124515	United States
National Institutes of Health/National Cancer Institute (NIH/NCI)	R01CA178687	United States
National Institutes of Health/National Cancer Institute (NIH/NCI)	R01CA211913	United States
National Institutes of Health/National Cancer Institute (NIH/NCI)	U01CA232758	United States

Citation

Journal: Science / Year: 2020
Title: BTN3A1 governs antitumor responses by coordinating alpha beta and gamma delta T cells.
Authors: Payne, K.K. / Mine, J.A. / Biswas, S. / Chaurio, R.A. / Perales-Puchalt, A. / Anadon, C.M. / Costich, T.L. / Harro, C.M. / Walrath, J. / Ming, Q. / Tcyganov, E. / Buras, A.L. / Rigolizzo, K. ...

History

Deposition	Jun 29, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 2, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6xlq.cif.gz	984.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6xlq.ent.gz	827.2 KB	Display	PDB format
PDBx/mmJSON format	6xlq.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6xlq_validation.pdf.gz	519.1 KB	Display	wwPDB validaton report
Full document	6xlq_full_validation.pdf.gz	553.8 KB	Display
Data in XML	6xlq_validation.xml.gz	86.6 KB	Display
Data in CIF	6xlq_validation.cif.gz	116.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xl/6xlq ftp://data.pdbj.org/pub/pdb/validation_reports/xl/6xlq	HTTPS FTP

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Related structure data

Related structure data	4f80S S: Starting model for refinement
Similar structure data	6z2m-2 6z2m-1 6yz7-1 6zh9-d 6gje-d 3kj4-2 2194 809 3dgg-d 3kj4-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

4f80S

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #21 - Sep 2001 Antibodies similarity (1) #163 - Jul 2013 HIV Capsid similarity (7)

Deposited unit

A: Butyrophilin subfamily 3 member A1

B: CTX-2026 Heavy Chain

C: CTX-2026 Light Chain

D: Butyrophilin subfamily 3 member A1

E: CTX-2026 Heavy Chain

F: CTX-2026 Light Chain

G: Butyrophilin subfamily 3 member A1

H: CTX-2026 Heavy Chain

I: CTX-2026 Light Chain

J: Butyrophilin subfamily 3 member A1

K: CTX-2026 Heavy Chain

L: CTX-2026 Light Chain

285 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Butyrophilin subfamily 3 member A1

B: CTX-2026 Heavy Chain

C: CTX-2026 Light Chain

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

2

D: Butyrophilin subfamily 3 member A1

E: CTX-2026 Heavy Chain

F: CTX-2026 Light Chain

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

3

G: Butyrophilin subfamily 3 member A1

H: CTX-2026 Heavy Chain

I: CTX-2026 Light Chain

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

4

J: Butyrophilin subfamily 3 member A1

K: CTX-2026 Heavy Chain

L: CTX-2026 Light Chain

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

Unit cell

Length a, b, c (Å)	111.309, 159.850, 188.500
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain D
3	1	chain G
4	1	chain J
1	2	chain B
2	2	chain E
3	2	chain H
4	2	chain K
1	3	chain C
2	3	chain F
3	3	chain I
4	3	chain L

NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLN	GLN	PHE	PHE	chain A	A	A	1 - 213	1 - 213
2	1	GLN	GLN	PHE	PHE	chain D	D	D	1 - 213	1 - 213
3	1	GLN	GLN	PHE	PHE	chain G	G	G	1 - 213	1 - 213
4	1	GLN	GLN	PHE	PHE	chain J	J	J	1 - 213	1 - 213
1	2	PCA	PCA	PRO	PRO	chain B	B	B	1 - 223	1 - 223
2	2	PCA	PCA	PRO	PRO	chain E	E	E	1 - 223	1 - 223
3	2	PCA	PCA	PRO	PRO	chain H	H	H	1 - 223	1 - 223
4	2	PCA	PCA	PRO	PRO	chain K	K	K	1 - 223	1 - 223
1	3	ASP	ASP	GLY	GLY	chain C	C	C	1 - 212	1 - 212
2	3	ASP	ASP	GLY	GLY	chain F	F	F	1 - 212	1 - 212
3	3	ASP	ASP	GLY	GLY	chain I	I	I	1 - 212	1 - 212
4	3	ASP	ASP	GLY	GLY	chain L	L	L	1 - 212	1 - 212

NCS ensembles :

ID
1
2
3

#1: Protein	Butyrophilin subfamily 3 member A1 Mass: 24282.447 Da / Num. of mol.: 4 / Fragment: ectodomain Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: BTN3A1, BTF5 / Production host: Homo sapiens (human) / References: UniProt: O00481
#2: Antibody	CTX-2026 Heavy Chain Mass: 23979.969 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#3: Antibody	CTX-2026 Light Chain Mass: 22912.400 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 27 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 3.04 Å³/Da / Density % sol: 59.56 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.1 / Details: 100 mM Bis-Tris pH 7.1, 0.2 M NaBr, 17% PEG 3350 / PH range: 7.1

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 17-ID / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 13, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 3→38.2 Å / Num. obs: 67082 / % possible obs: 98.9 % / Redundancy: 4.5 % / R_merge(I) obs: 0.21 / Net I/σ(I): 5.4
Reflection shell	Resolution: 3→3.11 Å / R_merge(I) obs: 0.124 / Num. unique obs: 6381 / R_pim(I) all: 0.124 / R_rim(I) all: 0.176 / % possible all: 98.7

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Processing

Software

Name	Version	Classification
PHENIX	1.14_3260	refinement
PDB_EXTRACT	3.25	data extraction
MOSFLM		data reduction
MOSFLM		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4F80

4f80

Resolution: 3→38.174 Å / SU ML: 0.49 / Cross valid method: THROUGHOUT / σ(F): 1.97 / Phase error: 32.78 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2957	3329	4.98 %
R_work	0.246	63551	-
obs	0.2485	66880	98.43 %

Solvent computation

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

Displacement parameters

B_iso max: 183.04 Å² / B_iso mean: 77.094 Å² / B_iso min: 8.94 Å²

Refinement step

Cycle: final / Resolution: 3→38.174 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19360	0	0	27	19387
B_iso mean	-	-	-	29.04	-
Num. residues	-	-	-	-	2552

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	2524	X-RAY DIFFRACTION	8.253	TORSIONAL
1	2	D	2524	X-RAY DIFFRACTION	8.253	TORSIONAL
1	3	G	2524	X-RAY DIFFRACTION	8.253	TORSIONAL
1	4	J	2524	X-RAY DIFFRACTION	8.253	TORSIONAL
2	1	B	2604	X-RAY DIFFRACTION	8.253	TORSIONAL
2	2	E	2604	X-RAY DIFFRACTION	8.253	TORSIONAL
2	3	H	2604	X-RAY DIFFRACTION	8.253	TORSIONAL
2	4	K	2604	X-RAY DIFFRACTION	8.253	TORSIONAL
3	1	C	2556	X-RAY DIFFRACTION	8.253	TORSIONAL
3	2	F	2556	X-RAY DIFFRACTION	8.253	TORSIONAL
3	3	I	2556	X-RAY DIFFRACTION	8.253	TORSIONAL
3	4	L	2556	X-RAY DIFFRACTION	8.253	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
3-3.0429	0.4061	120	0.3695	2528	95
3.0429-3.0883	0.3958	116	0.3565	2555	96
3.0883-3.1365	0.4	140	0.3369	2555	97
3.1365-3.1879	0.3822	130	0.3321	2607	98
3.1879-3.2429	0.3465	152	0.3219	2582	98
3.2429-3.3018	0.3869	134	0.3125	2628	98
3.3018-3.3653	0.3804	128	0.3065	2650	99
3.3653-3.4339	0.3274	134	0.3079	2653	99
3.4339-3.5085	0.3314	133	0.2828	2624	99
3.5085-3.5901	0.3255	133	0.2616	2688	100
3.5901-3.6798	0.3653	134	0.2738	2635	99
3.6798-3.7792	0.3066	131	0.2742	2661	99
3.7792-3.8903	0.3453	155	0.2669	2640	99
3.8903-4.0157	0.3127	160	0.2532	2593	98
4.0157-4.1591	0.2949	143	0.216	2674	99
4.1591-4.3254	0.2871	109	0.1997	2713	100
4.3254-4.522	0.2333	137	0.1845	2690	100
4.522-4.76	0.2236	149	0.1758	2682	100
4.76-5.0576	0.2399	141	0.1753	2671	99
5.0576-5.447	0.2629	134	0.1893	2695	99
5.447-5.9933	0.2255	138	0.2117	2689	99
5.9933-6.8562	0.2496	154	0.2247	2681	98
6.8562-8.6216	0.2469	180	0.2267	2712	99

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	3.9877	2.6893	-0.3816	4.2251	-1.8179	1.6053	0.1908	0.7052	-0.3655	0.1073	-0.389	-0.9384	0.8541	0.2779	0.1264	0.8383	0.9555	-0.163	1.7038	-0.2429	1.248	71.2277	-17.3676	27.8437
2	3.1825	-0.4063	0.9621	0.0538	-0.1014	0.664	0.2169	0.9396	-0.6163	-0.1467	0.1422	-0.2744	1.1935	0.4219	-0.2119	0.6442	0.9747	-0.1585	2.294	-0.5273	1.2208	65.8751	-19.632	24.4846
3	3.3563	1.4968	0.4519	4.2611	-0.7463	1.948	0.3051	0.8607	-0.5409	-0.3099	0.1748	-0.3465	0.3931	0.4008	-0.4867	1.0199	0.6677	-0.1531	1.4192	-0.4277	0.913	62.5973	-16.4321	28.3577
4	3.3113	1.0437	0.8519	4.3617	-1.4849	3.021	0.1744	1.272	-1.7848	-0.8383	0.0556	-1.5785	1.6389	1.0873	-0.1724	1.1575	0.6475	-0.1591	1.5348	-0.5499	1.4888	67.3448	-27.588	24.0932
5	3.0165	0.161	1.1235	8.5423	-2.3248	4.185	0.0761	0.1921	-0.5532	0.2051	0.225	0.7932	0.362	0.5894	-0.3224	0.3864	0.05	0.0738	0.774	-0.0598	0.6032	35.6136	-4.2223	30.0225
6	5.8141	0.1132	-1.443	4.49	-1.9722	1.1568	0.7707	0.6315	-1.3996	0.3891	-0.315	-0.2341	0.1489	0.3699	-0.4957	1.1805	0.4405	-0.3077	1.1972	-0.2763	0.9233	64.1551	-20.0414	41.9771
7	7.8739	0.6106	-1.2085	1.6437	-0.3802	0.9582	0.3575	-0.7001	-0.6225	0.2487	-0.3707	-0.208	-0.018	0.0109	0.0173	0.3076	0.0086	-0.0443	0.826	0.0545	0.3035	-5.3144	-24.8978	-9.6613
8	2.0075	0.4591	1.5888	5.3766	1.391	3.5645	0.4264	0.4738	1.0894	-0.6161	0.2451	0.5925	-0.2301	-0.3619	-0.417	0.4274	-0.0042	0.0212	0.8578	0.1846	0.4921	-9.0852	-12.1554	-14.7702
9	8.9922	0.0306	-1.5762	2.018	-0.3085	1.0529	0.0751	-0.0662	0.3625	-0.0448	-0.1595	0.1047	0.0009	-0.2793	-0.0164	0.3316	-0.0345	-0.0643	0.6301	-0.0059	0.249	-9.9259	-19.064	-10.2026
10	5.3312	1.7694	-2.2668	1.3056	-1.0861	1.1698	0.1794	0.4772	0.0049	-0.2922	0.0786	0.1447	0.1636	-0.168	-0.2535	0.4394	-0.0728	-0.1117	0.7986	-0.0265	0.315	-23.3099	-28.8169	-11.4642
11	3.5919	0.1333	0.0917	0.8541	-0.227	0.1996	0.2229	0.6756	-0.0188	-1.1256	0.0083	0.511	0.9485	-1.01	-0.1646	0.8231	-0.3176	-0.3149	1.9081	0.1729	0.3242	-53.8314	-36.7739	-13.6776
12	3.5972	0.6183	0.7249	1.5319	0.1833	1.8791	0.2652	0.8504	-0.5049	-0.1192	0.103	0.0012	0.8415	-0.3423	-0.3055	0.4997	-0.1416	-0.159	0.9701	0.1459	0.4993	-37.2333	-36.268	-11.66
13	8.1758	0.4241	0.0174	8.5897	-3.1227	4.1907	0.1068	0.8248	-0.9781	-0.8242	0.3184	0.3889	0.2604	-0.4328	-0.4476	1.0379	-0.3685	-0.1091	1.3342	0.1015	0.5245	-44.5183	-46.5506	-13.4029
14	7.7647	0.1399	-0.8585	3.7144	-2.7501	4.864	0.3373	0.6875	0.7499	-0.7834	0.6195	0.5929	-0.3404	-0.6221	-0.5842	0.4838	-0.0615	0.0833	1.3398	0.3713	0.5418	-36.1266	-25.1489	-15.2377
15	4.9043	-0.1551	-1.3642	3.6077	-0.6209	3.7601	0.1455	0.5286	-0.8872	-0.5457	0.0624	0.4051	1.2843	-0.9953	-0.1385	0.665	-0.2125	-0.1255	1.2754	0.0957	0.5223	-45.7299	-41.3851	-10.7885
16	8.5703	1.5555	-1.4037	3.2083	-0.1438	1.7079	0.5375	0.2316	-0.9544	-0.332	-0.0502	0.5715	1.0991	-0.6346	-0.2067	0.6175	-0.4287	-0.217	1.1637	0.2877	0.5358	-45.9746	-41.1792	-5.3008
17	3.0328	0.8923	0.4358	3.0712	-0.4595	0.356	-0.0363	-0.7202	0.0448	0.2416	-0.3537	-0.5914	-0.0549	0.8483	0.3116	0.3275	-0.0874	-0.0876	1.0396	0.0815	0.3983	22.9586	-7.3316	-16.0985
18	2.1441	0.9708	-0.9703	2.123	-0.4941	1.1575	0.0835	-0.0811	0.0987	0.535	-0.0313	-0.2944	-0.3568	0.4627	-0.0869	0.3302	-0.1452	-0.1073	1.077	0.0715	0.4557	24.0935	3.7082	-22.5556
19	3.4094	-1.2883	0.1792	2.9679	-1.4585	2.5551	0.4495	-1.1034	1.0583	0.5654	-0.4101	-0.6833	-1.6218	0.9444	-0.0016	1.0325	-0.5051	0.0702	1.0899	-0.2309	0.9881	37.2614	23.2447	-26.126
20	4.1249	-0.049	-0.0167	7.4056	-1.6677	3.3742	-0.0314	0.4512	0.3928	-0.2159	0.0496	0.7549	-0.2182	-0.6468	-0.0048	0.23	-0.023	-0.0383	0.6357	0.0314	0.4487	6.8549	2.2041	-29.9993
21	2.411	3.5453	-3.9022	5.6605	-6.0018	6.4701	0.7571	0.2174	0.5107	-0.3278	0.2452	0.6209	-0.4804	0.109	-0.971	0.8324	-0.0328	0.0592	0.6405	0.0667	0.5981	14.6299	21.1645	-38.9022
22	7.3251	-1.2888	1.4467	5.2659	-1.0814	2.6264	0.3568	0.1591	0.1547	-0.1365	-0.0998	-0.5406	-0.691	1.1753	-0.1035	0.7092	-0.3187	0.1155	0.802	-0.152	0.6335	36.4821	21.1833	-40.7381
23	6.392	-2.381	1.5068	5.838	-0.991	1.3355	-0.0872	0.0997	-0.189	-0.4112	0.2065	0.161	-0.2625	0.4659	-0.1561	0.6817	-0.0869	-0.0006	0.6407	0.0124	0.3466	29.2092	17.6958	-39.4116
24	2.8788	-0.6369	0.9768	3.7412	-1.3095	1.8223	0.4491	1.3797	0.8969	-0.5208	-0.3486	-0.7404	-0.1666	0.6083	-0.1537	0.8242	-0.308	0.2157	1.1441	0.1409	0.7535	39.647	21.2039	-46.9287
25	2.2538	-1.002	2.7734	4.929	-1.3536	5.7826	-0.0825	-0.0314	0.1159	0.1177	0.0651	-0.4156	-0.3003	0.0792	0.0477	0.3591	-0.0524	-0.0809	0.8546	0.0447	0.4216	-18.1556	-47.0035	29.9618
26	3.5834	-0.2326	2.2604	2.3797	-0.647	4.4069	-0.4623	-0.2074	0.449	0.0405	0.404	0.2196	-0.2208	-0.3317	0.0119	0.2729	-0.0102	-0.1412	0.9001	0.1352	0.5887	-22.3201	-44.2908	30.2444
27	4.3417	0.8136	1.8882	5.1673	-1.6393	3.0577	0.0909	-0.6703	0.8355	0.4147	0.2753	0.6222	-0.5954	-1.6348	-0.2709	0.3989	-0.0052	0.1209	1.2796	0.2168	0.5765	-50.0679	-35.5402	6.8394
28	0.8491	-0.3216	-0.257	1.0693	-0.5727	1.4725	-0.0714	-0.1634	0.3147	-0.2709	-0.5729	-0.4418	-0.16	0.2083	0.1914	0.2597	0.0578	0.1511	1.2403	0.2042	0.4055	6.0844	-58.5161	50.3453
29	4.6881	-0.789	1.9667	3.5799	0.1696	0.88	0.2931	-0.0009	0.2617	0.3383	-0.2068	0.1802	-0.226	0.0149	0.0819	0.3477	-0.0319	0.032	0.9593	-0.0116	0.35	-3.1767	-57.3113	56.893
30	1.2565	-0.2923	0.4465	1.9827	-1.277	4.4082	-0.1373	-0.0167	0.9904	-0.0166	-0.1148	-0.1084	-0.6259	-0.0564	0.4284	0.3918	-0.0527	-0.1008	0.9703	-0.1778	0.3799	-1.4421	-47.0901	55.7551
31	2.0876	0.2661	0.6943	1.8392	-0.6821	1.1165	0.0911	-0.111	0.7094	-0.3068	-0.4611	0.0848	0.1132	0.3294	0.2755	0.3225	-0.002	0.0672	1.0659	0.0473	0.2584	0.2427	-56.5124	53.019
32	1.714	0.9369	0.3816	3.9284	0.4736	1.2084	0.4636	0.4552	-0.2675	0.1853	-0.3641	-1.0186	0.4274	0.3734	-0.0683	0.4374	0.1981	-0.136	1.0577	0.027	0.5218	14.7148	-80.0951	74.8782
33	2.0058	0.7067	-0.9448	4.5226	-1.0482	2.511	-0.372	0.6224	-0.3154	-0.3393	-0.1623	-0.573	0.9937	0.6846	0.267	0.5123	0.4228	-0.0103	1.3696	-0.0606	0.3549	11.1309	-84.3105	67.6828
34	1.5064	2.8983	1.0654	5.8038	2.4083	1.2129	0.1651	0.1217	0.0567	0.3454	-0.1027	-0.2284	0.2354	0.7631	-0.1864	0.3758	0.1933	0.1421	0.8266	0.0283	0.2974	8.0325	-73.0115	74.3378
35	5.0834	1.6885	-0.4485	2.004	-0.8858	4.8182	0.247	0.0585	-0.9127	-0.1834	-0.084	-1.2088	1.6554	1.0574	-0.0991	1.0142	0.4101	-0.0992	1.0792	0.0561	0.7213	10.2944	-96.8303	70.3692
36	1.6053	0.5415	-0.5202	2.2844	0.0911	0.1688	0.2904	0.5154	-0.5457	-0.1586	0.2653	-1.131	0.8147	0.5635	0.0928	-0.1723	1.0912	0.2175	1.6525	0.147	0.7355	19.1028	-84.1495	67.8242
37	2.1086	0.3802	0.6578	4.9863	-1.3644	1.7486	0.0641	-0.3697	0.0804	-0.3339	-0.1	0.5173	0.2534	-0.5074	0.0646	0.337	0.0078	-0.0092	0.9228	-0.0827	0.3571	-16.3644	-69.9323	55.497
38	4.6275	0.2758	4.8392	4.3235	-0.3989	6.2031	-0.1253	-0.0912	-0.0067	0.1785	0.0777	0.0685	0.0423	0.097	0.0644	0.4368	0.1612	0.08	0.8835	0.0871	0.3297	1.5343	-85.2213	82.0519
39	4.4098	1.5263	-4.5131	3.0831	-1.4186	7.2202	-0.3531	-0.8155	-0.8691	0.0181	0.3974	-0.3573	0.8713	-0.0482	0.1049	0.767	0.1762	0.2583	1.3172	0.2007	0.5633	8.0257	38.4934	-27.2551
40	5.0427	1.2371	-4.9342	5.3781	-0.5949	7.2361	-0.0892	-0.3387	0.0438	0.5461	0.4801	0.1588	-0.1023	0.0492	-0.4718	0.4797	0.1815	0.0664	1.0881	0.1008	0.4489	10.2791	49.8155	-30.4951
41	3.3383	1.1192	-2.8823	1.673	-1.1962	4.787	-0.1645	0.1003	-0.1497	0.306	0.9786	0.5859	0.1458	-0.6104	-0.4158	0.6631	-0.0219	0.2716	1.3048	0.4548	0.7668	4.3557	43.5449	-31.4637
42	4.535	1.4052	-0.5921	8.1562	-1.5974	4.8207	-0.0948	1.2932	0.1615	-0.1376	0.3876	0.4807	0.2614	-1.4371	-0.3512	0.624	0.1336	0.1097	0.876	0.1902	0.396	-23.4278	36.7337	-7.6177
43	6.9543	3.4216	-2.8569	9.0312	-1.0429	2.1308	-0.2558	1.4817	0.1841	-0.7573	0.8578	0.4458	0.0104	-1.0421	-0.5662	0.6816	0.0325	0.0607	1.3922	0.1372	0.6066	-21.6566	36.0775	-13.1571
44	7.4274	-0.262	-1.5076	7.0042	-0.3323	4.7163	0.1717	0.7353	-0.8351	0.4039	0.071	0.7767	0.6656	-1.0294	0.0502	0.5816	0.1009	0.1695	0.9506	0.1045	0.4674	-23.3729	30.8764	-4.4695
45	1.4482	0.082	0.0988	0.4354	-0.4407	0.5179	-0.6257	-0.5584	-0.2195	-0.1909	0.1327	-0.642	0.3204	-0.0011	0.0779	0.2081	-0.0327	-0.2306	1.2999	-0.1218	0.0898	32.4743	58.5312	-50.9665
46	4.776	0.72	-1.0632	1.3074	0.3786	0.4634	-0.1546	0.7072	-0.5862	-0.3924	-0.1767	-0.1919	-0.1302	-0.1653	0.302	0.2911	-0.1655	0.0071	0.9465	-0.1134	0.3321	23.7222	57.1326	-58.0646
47	2.3935	-0.42	1.0754	2.1252	-0.757	3.4952	-0.3915	-0.6618	-0.801	0.3416	-0.0807	-0.0528	-0.0914	0.0154	0.4977	0.4998	0.0303	0.0458	0.9148	0.027	0.3307	31.1615	49.3786	-51.6266
48	2.3477	-1.8196	-1.7749	2.1599	1.9439	1.8452	-0.2763	0.076	-0.0102	0.0372	0.1002	0.3053	0.6968	-0.3334	0.0927	0.4008	-0.0596	0.0115	0.8761	-0.1577	0.2989	31.2165	57.8307	-61.1186
49	3.7323	0.4114	-1.5036	2.0852	-0.9689	1.7425	0.1307	-0.4556	-0.3045	1.6091	0.4772	0.3396	-0.3527	0.7093	-0.3128	0.0315	-0.051	-0.2626	1.2885	-0.1484	0.0666	21.4608	58.7622	-49.1458
50	0.9313	-0.718	1.1293	6.6135	0.638	2.5659	-0.0999	0.3267	0.3546	-0.6361	-0.2249	-1.0485	-1.3162	0.1489	0.2048	0.4167	-0.1414	0.0135	1.6228	0.1755	0.7021	42.2534	80.1495	-74.7556
51	2.6988	-0.712	0.6594	8.5301	0.1586	1.635	0.1635	0.0573	0.7274	-0.0534	-0.1579	-0.4865	-0.2821	0.6229	-0.0616	0.5235	-0.208	0.0115	0.938	0.0059	0.6317	37.916	81.0146	-69.3608
52	3.19	-0.4411	0.4943	7.8743	0.6985	2.1315	-0.039	0.0178	1.4722	-0.2438	-0.1839	-1.5327	-0.8106	0.7582	0.0434	0.714	-0.2438	0.0661	1.0663	0.0853	1.0918	42.8407	89.8862	-68.874
53	3.6549	0.1721	-0.03	4.8403	-1.3876	1.0419	-0.2072	0.0288	0.1987	0.1021	0.1423	0.4369	-0.1216	-0.5562	0.019	0.3595	0.0152	-0.0288	1.0518	-0.1227	0.3016	11.2075	67.7841	-53.6399
54	0.9013	-0.041	-0.0335	4.1768	-1.4266	1.9118	0.0681	0.9173	0.4183	-1.1282	-0.1667	-0.3341	-0.2902	0.5606	0.0608	0.8902	-0.1061	-0.0236	1.1875	0.2271	0.5523	29.1049	86.741	-75.9901
55	3.1616	-1.4502	-1.8043	4.0431	-0.429	3.2592	0.2537	1.7404	0.7818	-1.5273	-0.3723	-0.1849	-0.1021	-0.4116	0.1157	1.0967	0.0957	-0.0238	1.5647	0.267	0.6018	26.2995	84.4881	-81.9391
56	7.117	-0.7645	2.916	1.8633	-1.2198	2.6954	-0.4549	0.4304	0.305	0.1104	0.0085	-0.3116	-0.6271	0.7182	0.4307	0.5511	0.0462	-0.0481	1.0854	0.0696	0.4303	22.1142	24.9472	9.3563
57	9.8346	-1.3285	2.1778	6.3495	-0.6544	4.6665	0.2967	-0.981	-1.8551	0.5681	0.1853	0.3289	-0.0179	-0.2068	-0.3993	0.4061	-0.0701	-0.1085	0.7931	0.1936	0.7984	18.8578	11.9984	13.9282
58	6.597	0.441	2.3357	2.2959	0.3998	1.2002	-0.0481	0.7185	-0.5881	-0.1018	-0.385	-0.277	0.0086	0.3706	0.2854	0.4895	-0.0941	0.0762	1.1951	-0.0115	0.5642	18.4097	17.3326	6.4092
59	6.8145	-0.8384	3.084	1.7423	-0.7757	2.9509	-0.159	-0.7952	-0.1363	0.1873	-0.204	-0.0528	-0.1278	0.3008	0.326	0.5011	0.1104	0.0185	0.7425	0.0951	0.3831	16.9042	20.7913	13.2107
60	2.0149	-2.028	1.9399	0.5968	-0.6524	0.8054	0.1627	-0.1558	0.0176	0.1092	0.0683	-0.0536	-0.3832	0.2225	-0.1129	0.6249	0.1863	0.0453	0.7934	0.2927	0.4926	3.8498	28.1634	10.8482
61	4.9197	-0.5788	-0.5454	1.669	1.0003	1.0918	0.0493	-1.3031	0.4144	0.411	-0.0699	0.0026	-0.5659	-0.8244	0.1486	0.8849	0.3296	0.293	1.3239	0.1119	0.531	-18.48	34.8561	11.7791
62	6.794	-0.6397	1.4664	5.8445	-0.1339	5.1031	-0.3192	-1.2042	0.9334	0.2318	0.0924	0.0794	-0.1202	-0.1972	0.1092	1.6679	0.5997	0.4809	1.0923	0.1455	1.0253	-17.6157	44.937	12.9657
63	6.6431	-3.738	0.176	3.2335	0.3604	1.8978	-0.5515	-1.2818	-1.001	0.8917	0.5349	0.5289	0.3463	-0.2914	0.0621	0.9708	0.3057	0.1145	1.3143	0.3812	0.6266	-13.7214	28.6848	13.8182
64	1.0704	-0.5474	-0.2579	4.3915	1.3297	4.3948	-0.2729	-0.7315	0.8158	0.6571	-0.2994	-0.0472	-0.3754	-0.7233	0.5493	0.7978	0.1124	0.1264	0.6229	-0.0198	0.492	-17.3404	41.5774	8.1899
65	8.897	-1.7826	3.0063	1.9794	0.4854	1.7961	-0.1392	-0.1516	1.0798	0.4987	-0.0607	0.0967	-0.6252	-0.3164	0.0879	0.7453	0.0982	0.219	0.9676	0.175	0.5852	-19.0723	40.0026	4.6647
66	4.8044	-0.2403	1.5375	3.1412	-0.7646	0.6112	-0.0476	0.9638	0.1033	-0.7437	-0.1875	-0.7045	0.4147	1.0409	0.1574	0.6788	-0.0141	0.2164	1.8408	-0.1033	0.8022	55.4053	2.7449	12.4228
67	5.3515	-0.7921	0.8501	2.4007	-0.4108	0.1487	-0.264	1.2498	-0.1447	-0.2579	-0.3842	-0.1223	0.0227	0.409	0.5283	0.4802	0.0011	-0.009	1.5052	0.0689	0.6192	43.4971	7.0365	13.4544
68	5.0629	-1.31	2.092	3.2622	-1.2339	3.4731	-0.8369	0.6572	0.606	0.05	0.1675	-0.6212	-0.2924	0.6769	0.7643	0.5241	-0.0997	-0.1076	1.474	0.2676	0.689	47.5241	11.9716	20.4442
69	2.3689	-1.0554	0.3732	3.5162	-1.6217	1.2485	-0.3267	1.5385	-0.0785	-0.1523	-0.1011	-0.4414	0.0437	0.8416	0.4193	0.5146	-0.0336	0.0382	1.7241	0.1491	0.6318	48.4692	7.6271	16.8619

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'E' and (resid 122 through 145 )	E	122 - 145
2	X-RAY DIFFRACTION	2	chain 'E' and (resid 146 through 167 )	E	146 - 167
3	X-RAY DIFFRACTION	3	chain 'E' and (resid 168 through 187 )	E	168 - 187
4	X-RAY DIFFRACTION	4	chain 'E' and (resid 188 through 223 )	E	188 - 223
5	X-RAY DIFFRACTION	5	chain 'F' and (resid 1 through 113 )	F	1 - 113
6	X-RAY DIFFRACTION	6	chain 'F' and (resid 114 through 212 )	F	114 - 212
7	X-RAY DIFFRACTION	7	chain 'G' and (resid 1 through 40 )	G	1 - 40
8	X-RAY DIFFRACTION	8	chain 'G' and (resid 41 through 60 )	G	41 - 60
9	X-RAY DIFFRACTION	9	chain 'G' and (resid 61 through 103 )	G	61 - 103
10	X-RAY DIFFRACTION	10	chain 'G' and (resid 104 through 125 )	G	104 - 125
11	X-RAY DIFFRACTION	11	chain 'G' and (resid 126 through 139 )	G	126 - 139
12	X-RAY DIFFRACTION	12	chain 'G' and (resid 140 through 152 )	G	140 - 152
13	X-RAY DIFFRACTION	13	chain 'G' and (resid 153 through 162 )	G	153 - 162
14	X-RAY DIFFRACTION	14	chain 'G' and (resid 163 through 174 )	G	163 - 174
15	X-RAY DIFFRACTION	15	chain 'G' and (resid 175 through 195 )	G	175 - 195
16	X-RAY DIFFRACTION	16	chain 'G' and (resid 196 through 213 )	G	196 - 213
17	X-RAY DIFFRACTION	17	chain 'H' and (resid 2 through 98 )	H	2 - 98
18	X-RAY DIFFRACTION	18	chain 'H' and (resid 99 through 145 )	H	99 - 145
19	X-RAY DIFFRACTION	19	chain 'H' and (resid 146 through 223 )	H	146 - 223
20	X-RAY DIFFRACTION	20	chain 'I' and (resid 1 through 102 )	I	1 - 102
21	X-RAY DIFFRACTION	21	chain 'I' and (resid 103 through 113 )	I	103 - 113
22	X-RAY DIFFRACTION	22	chain 'I' and (resid 114 through 150 )	I	114 - 150
23	X-RAY DIFFRACTION	23	chain 'I' and (resid 151 through 174 )	I	151 - 174
24	X-RAY DIFFRACTION	24	chain 'I' and (resid 175 through 212 )	I	175 - 212
25	X-RAY DIFFRACTION	25	chain 'J' and (resid 1 through 78 )	J	1 - 78
26	X-RAY DIFFRACTION	26	chain 'J' and (resid 79 through 115 )	J	79 - 115
27	X-RAY DIFFRACTION	27	chain 'J' and (resid 116 through 213 )	J	116 - 213
28	X-RAY DIFFRACTION	28	chain 'K' and (resid 2 through 33 )	K	2 - 33
29	X-RAY DIFFRACTION	29	chain 'K' and (resid 34 through 52 )	K	34 - 52
30	X-RAY DIFFRACTION	30	chain 'K' and (resid 53 through 67 )	K	53 - 67
31	X-RAY DIFFRACTION	31	chain 'K' and (resid 68 through 121 )	K	68 - 121
32	X-RAY DIFFRACTION	32	chain 'K' and (resid 122 through 145 )	K	122 - 145
33	X-RAY DIFFRACTION	33	chain 'K' and (resid 146 through 175 )	K	146 - 175
34	X-RAY DIFFRACTION	34	chain 'K' and (resid 176 through 187 )	K	176 - 187
35	X-RAY DIFFRACTION	35	chain 'K' and (resid 188 through 204 )	K	188 - 204
36	X-RAY DIFFRACTION	36	chain 'K' and (resid 205 through 223 )	K	205 - 223
37	X-RAY DIFFRACTION	37	chain 'L' and (resid 1 through 113 )	L	1 - 113
38	X-RAY DIFFRACTION	38	chain 'L' and (resid 114 through 212 )	L	114 - 212
39	X-RAY DIFFRACTION	39	chain 'A' and (resid 1 through 26 )	A	1 - 26
40	X-RAY DIFFRACTION	40	chain 'A' and (resid 27 through 84 )	A	27 - 84
41	X-RAY DIFFRACTION	41	chain 'A' and (resid 85 through 115 )	A	85 - 115
42	X-RAY DIFFRACTION	42	chain 'A' and (resid 116 through 152 )	A	116 - 152
43	X-RAY DIFFRACTION	43	chain 'A' and (resid 153 through 174 )	A	153 - 174
44	X-RAY DIFFRACTION	44	chain 'A' and (resid 175 through 213 )	A	175 - 213
45	X-RAY DIFFRACTION	45	chain 'B' and (resid 2 through 40 )	B	2 - 40
46	X-RAY DIFFRACTION	46	chain 'B' and (resid 41 through 51 )	B	41 - 51
47	X-RAY DIFFRACTION	47	chain 'B' and (resid 52 through 83 )	B	52 - 83
48	X-RAY DIFFRACTION	48	chain 'B' and (resid 84 through 98 )	B	84 - 98
49	X-RAY DIFFRACTION	49	chain 'B' and (resid 99 through 121 )	B	99 - 121
50	X-RAY DIFFRACTION	50	chain 'B' and (resid 122 through 145 )	B	122 - 145
51	X-RAY DIFFRACTION	51	chain 'B' and (resid 146 through 187 )	B	146 - 187
52	X-RAY DIFFRACTION	52	chain 'B' and (resid 188 through 223 )	B	188 - 223
53	X-RAY DIFFRACTION	53	chain 'C' and (resid 1 through 102 )	C	1 - 102
54	X-RAY DIFFRACTION	54	chain 'C' and (resid 103 through 139 )	C	103 - 139
55	X-RAY DIFFRACTION	55	chain 'C' and (resid 140 through 212 )	C	140 - 212
56	X-RAY DIFFRACTION	56	chain 'D' and (resid 1 through 40 )	D	1 - 40
57	X-RAY DIFFRACTION	57	chain 'D' and (resid 41 through 60 )	D	41 - 60
58	X-RAY DIFFRACTION	58	chain 'D' and (resid 61 through 84 )	D	61 - 84
59	X-RAY DIFFRACTION	59	chain 'D' and (resid 85 through 103 )	D	85 - 103
60	X-RAY DIFFRACTION	60	chain 'D' and (resid 104 through 125 )	D	104 - 125
61	X-RAY DIFFRACTION	61	chain 'D' and (resid 126 through 152 )	D	126 - 152
62	X-RAY DIFFRACTION	62	chain 'D' and (resid 153 through 162 )	D	153 - 162
63	X-RAY DIFFRACTION	63	chain 'D' and (resid 163 through 181 )	D	163 - 181
64	X-RAY DIFFRACTION	64	chain 'D' and (resid 182 through 195 )	D	182 - 195
65	X-RAY DIFFRACTION	65	chain 'D' and (resid 196 through 213 )	D	196 - 213
66	X-RAY DIFFRACTION	66	chain 'E' and (resid 2 through 25 )	E	2 - 25
67	X-RAY DIFFRACTION	67	chain 'E' and (resid 26 through 40 )	E	26 - 40
68	X-RAY DIFFRACTION	68	chain 'E' and (resid 41 through 64 )	E	41 - 64
69	X-RAY DIFFRACTION	69	chain 'E' and (resid 65 through 121 )	E	65 - 121

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News

-
Feb 9, 2022. New format data for meta-information of EMDB entries

New format data for meta-information of EMDB entries

Version 3 of the EMDB header file is now the official format.
The previous official version 1.9 will be removed from the archive.

Related info.:EMDB header

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