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- PDB-8smf: Structure of SPO1 phage Tad2 in complex with 1''-3' gcADPR -

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Open data

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Basic information

Entry

Database: PDB / ID: 8smf

Title

Structure of SPO1 phage Tad2 in complex with 1''-3' gcADPR

Components

Gp34.65

Keywords

VIRAL PROTEIN / gcADPR / Thoeris / anti-phage

Function / homology

Protein of unknown function DUF2829 / Thoeris anti-defense 2-like domain / metal ion binding / Chem-OJC / Thoeris anti-defense 2

Function and homology information

Biological species

Okubovirus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Lu, A. / Yirmiya, E. / Leavitt, A. / Avraham, C. / Osterman, I. / Garb, J. / Antine, S.P. / Mooney, S.E. / Hobbs, S.J. / Amitai, G. ...

Funding support

European Union,

Israel,

Germany,

United States, 5items

Organization	Grant number	Country
European Research Council (ERC)		European Union
Israel Science Foundation		Israel
German Research Foundation (DFG)		Germany
The Pew Charitable Trusts		United States
The G. Harold and Leila Y. Mathers Foundation		United States

Citation

Journal: Nature / Year: 2024
Title: Phages overcome bacterial immunity via diverse anti-defence proteins.
Authors: Yirmiya, E. / Leavitt, A. / Lu, A. / Ragucci, A.E. / Avraham, C. / Osterman, I. / Garb, J. / Antine, S.P. / Mooney, S.E. / Hobbs, S.J. / Kranzusch, P.J. / Amitai, G. / Sorek, R.

History

Deposition	Apr 26, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 22, 2023	Provider: repository / Type: Initial release
Revision 1.1	Dec 13, 2023	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.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Jan 24, 2024	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year / _citation_author.identifier_ORCID

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	8smf.cif.gz	342.4 KB	Display	PDBx/mmCIF format
PDB format	pdb8smf.ent.gz	231.5 KB	Display	PDB format
PDBx/mmJSON format	8smf.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/sm/8smf ftp://data.pdbj.org/pub/pdb/validation_reports/sm/8smf	HTTPS FTP

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Related structure data

Related structure data	8smdC 8smeSC 8smgC 8ttoC S: Starting model for refinement 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

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Assembly

Deposited unit

B: Gp34.65

C: Gp34.65

F: Gp34.65

A: Gp34.65

D: Gp34.65

E: Gp34.65

H: Gp34.65

G: Gp34.65

hetero molecules

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

B: Gp34.65

C: Gp34.65

A: Gp34.65

D: Gp34.65

hetero molecules

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

F: Gp34.65

E: Gp34.65

H: Gp34.65

G: Gp34.65

hetero molecules

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

Unit cell

Length a, b, c (Å)	94.389, 82.472, 90.757
Angle α, β, γ (deg.)	90.000, 107.880, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
Symmetry operation	#1: x,y,z #2: -x,y,-z #3: x+1/2,y+1/2,z #4: -x+1/2,y+1/2,-z

Components on special symmetry positions

ID	Model	Components
1	1	F-249- HOH
2	1	F-252- HOH
3	1	A-250- HOH
4	1	A-254- HOH

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Components

#1: Protein	Gp34.65 Mass: 10125.479 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Okubovirus / Gene: 34.65 / Production host: Escherichia coli (E. coli) / References: UniProt: B6V311
#2: Chemical	ChemComp-OJC / (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione Mass: 541.300 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₅H₂₁N₅O₁₃P₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 599 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.08 Å³/Da / Density % sol: 40.73 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: magnesium nitrate, PEG 3350

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Data collection

Diffraction	Mean temperature: 193 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.97911 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Feb 6, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97911 Å / Relative weight: 1
Reflection	Resolution: 1.75→46.06 Å / Num. obs: 65939 / % possible obs: 98.8 % / Redundancy: 5.2 % / B_iso Wilson estimate: 19.77 Å² / CC_1/2: 0.996 / R_pim(I) all: 0.057 / Net I/σ(I): 6.5
Reflection shell	Resolution: 1.75→1.78 Å / Redundancy: 4.7 % / Mean I/σ(I) obs: 1.1 / Num. unique obs: 3546 / CC_1/2: 0.634 / R_pim(I) all: 0.63 / % possible all: 97.1

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
Aimless		data scaling
AutoSol		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 8SME

8sme

Resolution: 1.75→46.06 Å / SU ML: 0.2375 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.1768
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2414	1995	3.04 %
R_work	0.2077	63719	-
obs	0.2088	65714	98.39 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 25.27 Å²

Refinement step

Cycle: LAST / Resolution: 1.75→46.06 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5054	0	142	599	5795

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0044	5337
X-RAY DIFFRACTION	f_angle_d	0.7926	7225
X-RAY DIFFRACTION	f_chiral_restr	0.0487	768
X-RAY DIFFRACTION	f_plane_restr	0.0045	883
X-RAY DIFFRACTION	f_dihedral_angle_d	12.5672	1807

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 (%)
1.75-1.79	0.3918	139	0.3302	4425	X-RAY DIFFRACTION	95.88
1.79-1.84	0.3121	140	0.2732	4455	X-RAY DIFFRACTION	96.76
1.84-1.9	0.2761	142	0.2543	4547	X-RAY DIFFRACTION	98.76
1.9-1.96	0.2699	144	0.2431	4569	X-RAY DIFFRACTION	99.14
1.96-2.03	0.2781	142	0.2323	4542	X-RAY DIFFRACTION	99.03
2.03-2.11	0.2844	142	0.2088	4576	X-RAY DIFFRACTION	99.12
2.11-2.2	0.2172	143	0.1939	4562	X-RAY DIFFRACTION	99.18
2.2-2.32	0.2286	145	0.1985	4595	X-RAY DIFFRACTION	99.02
2.32-2.47	0.2593	141	0.2071	4524	X-RAY DIFFRACTION	98.63
2.47-2.66	0.2429	140	0.2135	4465	X-RAY DIFFRACTION	96.38
2.66-2.92	0.2163	145	0.2057	4582	X-RAY DIFFRACTION	99.24
2.92-3.35	0.2449	145	0.1947	4621	X-RAY DIFFRACTION	99.52
3.35-4.22	0.2069	144	0.1749	4654	X-RAY DIFFRACTION	99.48
4.22-46.06	0.2242	143	0.2051	4602	X-RAY DIFFRACTION	97.39

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	0.279734351298	-0.266993625498	0.0784921229931	1.09616475481	-0.990684298003	1.63604401158	0.0618856257545	0.205632341078	0.239743860319	-0.138402735825	-0.203056625162	-0.430379362257	-0.0688397881506	0.350980296118	-0.000183409205914	0.248426338697	-0.00199674429478	0.00770137601326	0.281250525584	0.0200650268831	0.257592169519	23.1830243405	2.7559094477	39.9785701116
2	-0.0560270537979	-0.152938240826	0.123142390578	0.760875795962	0.359079272931	0.488324539434	-0.192595046624	0.293765857045	-0.0861361719708	-0.203129147818	0.317377062486	-0.168210754122	0.177859955099	1.07891293775	0.0762643011644	0.450287311341	0.0578090628952	-0.110299237148	0.275712540659	-0.0284936637263	0.28112588219	29.3692901238	-12.1870784785	61.9934640563
3	0.409614066187	0.125932608443	0.874172166701	0.492490782404	-0.471140165162	1.06914427828	-0.0532446525573	0.0957881016842	-0.0381840929208	0.0308585029954	-0.0169392337214	-0.00128425775223	-0.175593856313	0.0481520458385	-0.000846157004658	0.206964266991	0.00299624498211	-0.0336325739955	0.210194409	-0.00758964249822	0.175386910069	18.9032804125	1.1447618753	48.0948820661
4	0.434067932353	0.140067978067	-0.0358428233087	0.276641402275	-0.117213662708	0.542510517107	-0.292706095082	0.069652045091	0.531525655	-0.457111284446	0.0929852628721	0.391169086665	-0.12910232286	0.041036220379	-0.00694891341289	0.239002957401	-0.0527876896177	-0.0035287040943	0.238362963987	0.0443640983851	0.205398687949	16.3403580331	4.08693322468	33.7266634516
5	0.413091909045	0.171938406342	0.265374093054	0.211564202151	0.508349020782	0.853826345837	0.0979221094055	0.329749377917	-0.114426686634	-0.442826171513	0.104727893844	-0.0622200486031	0.108549217736	0.226277011407	0.00343621823721	0.250345225726	0.00236141737873	0.0402507098141	0.268831819643	-0.026256096813	0.183872065989	16.806910245	-9.14492054044	27.1755055956
6	1.0821211768	-0.419775584841	-0.624712163139	0.0697746744245	-0.172563094822	0.529145437379	0.0403691977281	0.126278718948	-0.219453891253	-0.399776321519	-0.00421902102885	0.00708424942671	0.721484869464	0.242296772235	-2.89468446052E-5	0.338588396963	-0.00724975467616	-0.0221541026447	0.202563795476	-0.00826307868804	0.189316515051	12.0511606764	-17.9106352673	32.1794452294
7	1.16523364068	0.226130143577	-0.559374786654	1.03692830767	-0.419572875489	0.735010257434	-0.214189180318	0.174450257891	0.243339115738	-0.275005959746	0.0229823231439	0.0284797035071	-0.484819565205	-0.388328121732	-0.415762123406	0.291886136188	0.113270134692	-0.121425557751	0.288448092144	-0.0123169642534	0.229196032176	-1.71307285822	-2.5641113015	28.9156873578
8	1.02357697452	-0.496197433202	-0.0518932229614	0.322099103318	0.170848137102	0.462041848886	0.0230592145342	-0.0148675658063	-0.155861686151	-0.41395234295	0.0749218444708	0.486785485838	0.234282058408	-0.360749545365	-0.000872912185278	0.282378683671	-0.0378908120079	0.0125704857188	0.263760851323	0.0432204903241	0.255748142191	2.67953673348	-13.9159937482	34.5771355839
9	0.0113832532677	0.0884640261834	-0.0127742733761	0.393300226413	0.294981046245	0.413637474053	-0.151949469367	0.150131601075	0.113864785093	0.168004221839	0.139988845354	0.0328300566471	0.148258789537	0.0293042171746	-0.000131299555785	0.201282331049	0.0150387620362	0.0109580336002	0.237455558933	-0.0043736550864	0.173972601505	11.6786698399	-9.72734545644	38.9639347208
10	0.114301421118	-0.042811649472	-0.0949800696928	0.0812618575638	-0.278981342559	0.510495637195	-0.00558867917173	0.395158546759	-0.126461568421	-0.248891974598	0.162650074436	-0.0699847744883	-0.0684633474504	0.580901230564	-0.0159851594403	0.324544647081	0.0645598994236	-0.00137452575736	0.263458544044	-0.0392763828747	0.172487005605	18.1567599348	-15.7040943542	30.3383893753
11	0.203735733093	0.0288637219863	-0.263445988179	1.4607561573	0.159404538719	1.46552546117	-0.273258736754	-0.622971309525	-0.0350796300078	1.15894523448	0.109265083443	1.1189768767	1.17912327583	-0.440248223787	0.0536148997259	0.210140336871	0.0543212087794	0.0807855168717	0.314545751114	-0.0368937673727	0.291593627652	-19.1000511452	1.48637877782	95.5760341482
12	0.681298436168	0.104846579729	0.154374172889	0.188008291747	-0.233811600746	0.703319019398	0.0842130102936	-0.182401309895	0.655534836894	0.0306108079051	-0.118902329348	0.402282521567	-0.286109045824	-0.225361288474	0.0211839452493	0.149455655721	0.0480946987618	0.00716657294463	0.198487397664	-0.0140434794081	0.302614989421	-15.4319286418	10.7499998145	89.9145280707
13	0.450261464921	0.334298760281	0.414964257793	0.768252131379	-0.1899412281	1.62030274143	0.240983130513	0.152254873507	-0.087615998402	-0.041415328215	-0.464428873181	0.579038606325	-0.210523083553	-0.621031168104	-0.0956759434732	0.0751971540123	0.0139797931924	-0.00889363877205	0.227490235496	-0.0158753735047	0.276802899758	-19.6927380997	2.8014073695	83.4866079013
14	0.677925539835	-0.283874468443	0.00192219591517	0.669175815032	0.0483743028536	0.81003233601	0.0531355882966	0.34745857779	-0.661240243968	-0.250827073722	-0.226627783952	0.80960713834	0.702601121507	-0.830328914777	-0.0847333991223	0.242273066006	-0.0463346665724	-0.0230526911616	0.346973459155	-0.0654178855967	0.361188036325	-21.0161953301	-9.44710024724	75.2973888614
15	1.08893377231	0.190145652947	-0.130212422423	0.848721714306	0.991201691616	0.931918679375	-0.0046759059289	0.134090212811	0.272867833988	-0.105832962852	0.0172082672603	0.0629549357707	-0.26189118896	0.0697675887043	0.000112126852642	0.167529825588	-0.000135460333013	0.0111480819085	0.173299606559	0.0192280499039	0.223375752283	-10.5465238066	5.04667566224	84.736419049
16	0.347753452929	0.0843825167411	-0.209909954136	1.24701978137	-0.00647389304074	0.362054579871	-0.318406052954	-0.0614821484999	-0.191656961784	0.612048901495	0.0233901040835	0.538010473002	-0.529653347888	-0.402182853596	-0.611282570028	0.198291291151	0.0977854928375	0.0543634048308	0.291934271704	-0.0663520044911	0.304175084534	-16.8368155992	9.07874950432	95.6677672351
17	1.51643310164	-0.341484681643	0.307898995773	0.690547798908	0.157696541335	1.82107728776	-0.10616880442	-0.25331178763	0.205719525937	0.161827078757	0.0535627151455	0.43661125644	-0.147165395678	-0.320250433411	-0.000568506826874	0.267307635695	0.0110759864461	0.0333563324891	0.255015893879	-0.0179971123843	0.291046376416	-3.04501224181	3.87962133639	49.1880563156
18	1.86508269285	-1.15459012623	-0.970856778394	1.50727009848	0.937137209268	2.958655067	-0.104246611402	0.325429626824	-0.103584651605	-0.136410956219	-0.177013471207	0.349357308141	-0.0538963513132	-0.261148039435	-0.0597586796173	0.164789514304	-0.0148743969002	-0.0313564888905	0.23732979012	-0.0215177377599	0.232716674882	-3.05011535901	-3.44397449765	36.2341006269
19	0.461512893718	0.337588691724	0.634475849157	0.233155490229	0.432744623994	0.678313577122	-0.174382815588	-0.31631055078	0.146231581609	0.216433464133	0.00255887128118	0.0903213818663	-0.0144471597392	-0.0864554275087	-0.0144199312065	0.210114839976	0.0288797964528	0.0272463850063	0.218585482023	-0.0342273179664	0.2172877846	2.06733477024	3.25573605404	52.7680735013
20	0.401914159752	-0.428067698164	0.168177080577	0.393636478098	-0.245859736604	0.838648254173	-0.101642192544	-0.0204710924272	-0.100251313643	0.107873568978	-0.0751456768171	0.49886042669	0.0529579000924	-0.515089313744	0.000126492136156	0.289986881938	-0.0298874592244	0.0497497560725	0.30354826842	-0.020907384012	0.253936225966	1.74860319281	-10.1167554891	58.2094126623
21	0.383998719991	-0.564996812585	-0.291626189893	0.718470494915	0.420393587528	-0.0689741836952	0.0900013237426	0.0640504679472	-0.000291644500519	0.202066143434	0.0153038948406	-0.124266001977	0.13547435845	-0.105030582379	-7.39531683867E-5	0.309991167309	0.00249911173083	0.017942572104	0.221668060035	-0.00932502927002	0.204191589266	8.75401007743	-17.8072243057	54.144675539
22	0.0702114249717	0.124643863348	-0.167584239016	0.143763465531	-0.0772214274166	0.21525171921	0.0297685970303	-0.0991824701898	-0.0258030451061	0.619131091861	-0.00677333114743	0.0348916766794	0.286532298563	-0.0960641339156	0.000190502458905	0.269590085154	0.0106404830413	-0.0162092761824	0.206740461936	-0.00128795791004	0.191070013902	14.6670908573	-9.58081252407	58.3971936638
23	0.185446604646	0.194451628455	-0.196683764262	0.192530265349	-0.214045225027	0.258564465867	-0.0775898246255	0.00849866393615	0.310199985083	0.640847985357	-0.0273286277615	-0.0673514001952	-0.52052650161	-0.308677006008	0.00266718181395	0.264384948763	-0.00176187443081	-0.0657450779729	0.305363944674	-0.00255249908932	0.218383327745	22.2653614396	-1.04974569069	62.1969358976
24	2.03374787575	0.263778445902	-0.194774927828	0.399539248354	-0.58597115643	1.5567636936	0.476887440026	0.0976465230619	0.367997244391	0.831294565363	-0.388948524557	-0.537693075207	-0.693718092391	0.365670283983	0.0798633118231	0.406616897721	-0.0801595672621	-0.105448402508	0.437308416507	0.017306130349	0.341576093446	24.5353616086	1.79812277867	55.9060927644
25	0.797352774637	0.659169002954	-0.341930465478	0.929201609825	-0.280690523167	0.423628093141	-0.234056236592	0.15498179107	-0.383659699167	0.145799523063	0.0941808654	-0.310402152255	0.295713579224	0.292468719373	-0.103002879307	0.250030061095	0.0549299472019	-0.0112051406576	0.212925418956	-0.0487215571791	0.275161535782	18.3414350757	-14.1111483969	52.1108786121
26	0.206676708876	0.213776912813	-0.156057163765	0.24474345519	-0.0908984879181	0.3181724751	0.243519533834	0.144690067241	-0.000710146501757	-0.0517775279358	-0.156065548718	0.162413457184	0.296714910739	0.138719703977	-0.000145236636495	0.247687846235	0.0414417023161	-0.0356484040503	0.216051414918	0.0270992932092	0.203166256052	13.7305711901	-9.5151040331	48.721258151
27	0.643855330442	-0.0738876626309	-0.399171331441	-0.0188548135817	-0.0418892926995	0.169105138229	0.209481732792	-0.333941753103	0.153618178595	-0.512308499442	0.138960583805	0.396848386286	0.795515612047	0.0960634808337	0.0142371062285	0.279211243804	-0.0311552330809	-0.0775130115067	0.196689634713	0.00373261367276	0.200609853037	1.80038517249	-10.0877044127	45.727234574
28	0.407992835858	0.00377996972023	-0.182142178266	0.198811753846	0.131377166299	0.21952461146	0.0102559927344	-0.259803887636	-0.18995255264	0.200237290949	0.14877937501	0.426350899108	0.291966202798	-0.453569372417	0.000284571848419	0.309882470225	-0.0411906881545	0.0169207023654	0.231891934789	0.0175783034877	0.253940783346	2.23040067824	-16.7657309018	55.2936614564
29	0.593571432164	-0.424834846465	-0.482811147546	0.60372931265	0.507588583655	0.478925905105	-0.0604971265207	0.660683788502	-0.47736578132	-0.466831017172	-0.184345207303	-0.208128275546	-0.0983279128945	0.190801337045	-0.0593733546523	0.210423290031	0.00316460745273	0.0665124672127	0.208373063042	0.00270847710999	0.281371272451	10.5435073209	2.54479147323	76.5731023067
30	0.80669479311	-0.111273195878	0.180633804913	0.125308724214	-0.127543508189	0.258580856275	-0.289353726089	-0.423344773094	1.18491236091	0.534031046113	-0.179355460192	-0.608430760329	-0.346671432399	0.206812688852	-0.171387004044	0.131963996005	-0.0362336459062	-0.0175742025687	0.195122287724	-0.00730631603981	0.254173285701	9.40303721931	9.3496412847	81.5996749601
31	0.589669404604	0.135066191801	-0.380248288639	0.133253892719	0.196601895344	1.3765107109	0.119875853905	0.15995759889	0.191848398938	-0.102771147955	-0.176398622148	-0.23158124839	-0.208965443517	0.0889278561481	-2.97305753036E-5	0.14921878847	-0.00326699297379	0.00883506404551	0.132593799955	0.0108763851355	0.205240045752	5.10968111632	10.4621241719	86.0715400147
32	0.230538679825	-0.0617259043964	-0.160039409256	0.279528285656	-0.171703060419	0.12869018428	0.000502759232424	0.221564813472	-0.188437317837	0.0128912349139	-0.0376649525052	-0.131784240851	0.390061614797	0.890672088681	0.00353058469785	0.244100952393	0.0338928573885	-0.0207851639221	0.196227140841	-0.0110001839108	0.187185299732	17.2391010398	-6.1641937117	98.4419172103
33	1.863225823	-1.66202366284	-1.24790930075	1.50672175736	0.98688426115	0.800078179369	0.625426292959	0.622323890518	-0.244160136018	-0.44830818713	-0.0183207531349	-0.342519481112	1.45490603638	-0.0442389429454	0.313857093727	0.58921399083	-0.0208382914279	-0.137804323875	0.346546874785	0.00757956813466	0.305352331913	15.022784279	-15.6692243351	106.130955756
34	0.786411072124	0.350094713069	0.677973814902	1.08123184379	-1.07686377292	1.09401872472	-0.0480682051495	0.100640834892	0.0842113300448	0.0820895770046	-0.0894993423399	0.0160827848203	-0.101287367885	0.0275791258457	0.000103115533631	0.118867176899	0.00384338485998	-0.00339120739857	0.146110005259	0.00577429914243	0.146857055382	5.20595492583	3.42234796462	91.5599324911
35	0.342649648766	0.00437717378312	0.155773848076	0.442966923057	-0.380363933688	0.434585357232	0.0331688413457	0.205489115236	0.259427133568	-0.283978274563	-0.0466250542362	0.11263556687	0.0430918186485	0.103104011382	-0.00830203838901	0.178560008428	0.00565514172641	0.0342996707727	0.179707912036	0.0283276639773	0.204672359897	2.29545354688	7.02252689043	76.9396192143
36	0.674766373965	0.598783144957	-0.35872881072	0.289798685007	-0.0808900803608	0.503535595699	0.175899098277	0.387403494561	0.194367063957	-0.490637422257	-0.0782559971266	-0.230728955132	-0.278873302938	0.116997252546	0.00205488953452	0.262848993562	0.0437238931944	0.0279935727048	0.280089263156	0.00977714350367	0.174667895151	2.62822345785	-5.79339682879	69.7434879874
37	2.52650401967	-0.769674552639	-0.717790458209	0.0674858210259	0.190358593844	1.23327748002	0.0166128519372	0.349957341515	-0.418493386791	-0.29161112818	-0.10013078546	0.109691904353	0.332193790314	-0.214619114621	-0.2308619631	0.169935319249	-0.00265522462395	-0.0350051157559	0.239145529017	-0.0302511870952	0.215231021076	-6.36221487514	-10.7410783137	74.2676463886
38	1.22805050524	-0.234641620771	0.135065656258	0.835733790463	1.03336567201	1.21422841442	0.0435267957469	0.173087396569	-0.159133675287	0.484549183861	0.0472238033717	0.363232659816	-0.129693447859	-0.380237031017	0.0914163013122	0.180393560046	-0.00314202861659	0.0626949144832	0.198642170094	0.0506177316568	0.25392749904	-12.6831494776	-5.91306840977	76.1019345832
39	-0.0194648982988	-0.0889766297584	-0.0261449213266	0.365087145206	0.326874738664	0.404923600431	0.153802083963	-0.0658928651378	0.0830706744219	0.122695840823	-0.0571624128093	0.0607547734645	0.064392545923	-0.0289835817893	-0.000238610808774	0.157315177586	0.00613225425398	0.0045997923086	0.179735660251	-0.00639723354889	0.170039947716	-2.22419631635	-6.80468089081	82.1647538855
40	0.387900436747	0.0490068978105	-0.508513948668	0.312092450356	-0.419092878605	0.843129288672	-0.264301033091	0.310698740495	-0.62366125445	-0.338071120177	0.195173734043	-0.0263708537845	-0.192406822827	0.0356411037206	-0.0551759550288	0.255178842694	-0.000521950360825	0.0249442748088	0.234008314755	-0.0691006599069	0.22331445581	3.74629385761	-13.3492290172	72.8170780443
41	0.112840607447	-0.0582452820681	0.150160755891	0.286532404821	0.0937811831128	0.350586558909	0.061052214457	-0.15575280278	0.32652421272	0.361268103964	-0.0786467681748	0.349446416339	-0.375653681818	-0.258626651713	6.97574824462E-5	0.239049732717	0.016305660525	0.0413288098122	0.279464486253	0.00305360768748	0.224882830501	-11.3496299592	-5.99717359971	102.272346368
42	1.10043088654	-0.340052360707	0.237468246794	1.14142079961	-0.706755276067	0.294719368998	0.165332419119	-0.0832248489071	-0.0763511660449	0.220253804423	-0.0919261072596	0.00397589012113	0.142108770452	-0.16838829091	0.0052291925311	0.186098834639	-0.0501641515983	0.0120281933432	0.157787497107	-0.00928781665227	0.15048194602	-5.09942160543	-15.8424654652	96.3857624741
43	-0.0990520497438	0.0752262199391	0.100305920483	0.119083199649	-0.166211470501	0.177512887994	0.0518128664849	-0.118394289489	0.145972457149	0.669015797606	-0.159872890358	0.347138627704	0.410370959716	0.0950300911082	-0.00056405838523	0.188371769732	-0.0165764390009	-0.00511060538011	0.155510804298	-0.0122958058787	0.123007176004	0.682199573468	-6.67864471666	101.606847303
44	0.573690226688	0.435444672477	0.0187630630009	1.09188748666	-1.27841389851	2.02845577284	0.171216547475	-0.405987185535	0.400272799924	1.65475159637	0.0562836407835	-0.684197126839	-0.836344612475	0.149588785259	0.516863002876	0.329428464283	-0.0531563815814	-0.246104572087	0.225870568615	-0.0314812890587	0.12735051331	8.05179568259	2.33525073322	105.351040399
45	0.284539374118	0.0246081266798	0.449128195105	0.208390267589	0.208117809507	0.771283835845	-0.0430423208677	-0.263207743522	0.447230144616	0.091179299137	0.0419919384362	-0.0643485217014	-0.327125793523	0.272091775633	-0.000694558540251	0.166034929105	-0.0430840199212	-0.0141771558742	0.24237430295	-0.0128773765236	0.240455255591	11.4808216636	5.44415626395	98.6125960141
46	1.08866106692	0.8073088633	0.125715984129	0.420411796061	0.00631506372123	-0.0211521097799	0.108028303762	0.0847538702811	-0.152584494444	-0.0480877347518	-0.145934187483	-0.382761321814	0.128417654942	-0.0868854304058	4.02764099785E-5	0.149835715462	0.00288717141934	0.00257157664888	0.139563729519	-0.00800657809219	0.213738838739	4.24915337749	-11.2527027923	95.2142404816
47	0.0994341260193	0.0818991749382	-0.00201514650921	0.171181746274	0.116979515034	0.0684216740654	-0.180221715854	0.176612718717	-0.283536641055	0.105761273205	0.189966992761	0.0446734495335	-0.0542890900547	0.0770478294522	0.000241873182944	0.117230169572	0.00613759929167	0.00197420765692	0.162487974539	0.0241724327488	0.158640918675	-0.257321750365	-6.58003718205	91.9205956071
48	0.0097590061842	-0.375809464483	-0.18334583776	0.333544431083	-0.230542983251	0.0878068014848	-0.202267423616	0.079558074006	-0.0658613515196	-0.194468343662	0.367206697668	0.323218496207	0.33263279492	-0.465181972075	0.000273625298906	0.19271755652	-0.0410233156604	-0.00389398647962	0.258689725239	0.0315701503676	0.202696907033	-13.4205271097	-9.31208243687	90.7759655131
49	0.149314984329	-0.0889528895528	0.104665140583	0.2495592308	-0.406823454676	1.41244360416	0.0513091998333	-0.146346956439	-0.332599365498	-0.706713011086	0.272607978506	-0.345706672772	1.68071234653	-0.0776928326225	0.0984026817744	0.263966656702	-0.00627949846427	0.0384136010361	0.231031979884	0.052464233904	0.197781441474	-8.7060085396	-15.0587476283	101.889896686

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'B' and (resid 5 through 41 )	B	D	5 - 41	2 - 38
2	2	chain 'B' and (resid 42 through 56 )	B	D	42 - 56	39 - 53
3	3	chain 'B' and (resid 57 through 76 )	B	D	57 - 76	54 - 73
4	4	chain 'B' and (resid 77 through 88 )	B	D	77 - 88	74 - 85
5	5	chain 'C' and (resid 4 through 15 )	C	F	4 - 15	2 - 13
6	6	chain 'C' and (resid 16 through 30 )	C	F	16 - 30	14 - 28
7	7	chain 'C' and (resid 31 through 58 )	C	F	31 - 58	29 - 46
8	8	chain 'C' and (resid 59 through 69 )	C	F	59 - 69	47 - 57
9	9	chain 'C' and (resid 70 through 81 )	C	F	70 - 81	58 - 69
10	10	chain 'C' and (resid 82 through 88 )	C	F	82 - 88	70 - 76
11	11	chain 'F' and (resid 4 through 15 )	F	H	4 - 15	2 - 13
12	12	chain 'F' and (resid 16 through 30 )	F	H	16 - 30	14 - 28
13	13	chain 'F' and (resid 31 through 36 )	F	H	31 - 36	29 - 34
14	14	chain 'F' and (resid 37 through 59 )	F	H	37 - 59	35 - 52
15	15	chain 'F' and (resid 60 through 81 )	F	H	60 - 81	53 - 74
16	16	chain 'F' and (resid 82 through 89 )	F	H	82 - 89	75 - 82
17	17	chain 'A' and (resid 4 through 30 )	A	I	4 - 30	1 - 27
18	18	chain 'A' and (resid 31 through 76 )	A	I	31 - 76	28 - 68
19	19	chain 'A' and (resid 77 through 88 )	A	I	77 - 88	69 - 80
20	20	chain 'D' and (resid 4 through 15 )	D	J	4 - 15	1 - 12
21	21	chain 'D' and (resid 16 through 30 )	D	J	16 - 30	13 - 27
22	22	chain 'D' and (resid 31 through 36 )	D	J	31 - 36	28 - 33
23	23	chain 'D' and (resid 37 through 43 )	D	J	37 - 43	34 - 40
24	24	chain 'D' and (resid 44 through 59 )	D	J	44 - 59	41 - 50
25	25	chain 'D' and (resid 60 through 69 )	D	J	60 - 69	51 - 60
26	26	chain 'D' and (resid 70 through 76 )	D	J	70 - 76	61 - 67
27	27	chain 'D' and (resid 77 through 81 )	D	J	77 - 81	68 - 72
28	28	chain 'D' and (resid 82 through 88 )	D	J	82 - 88	73 - 79
29	29	chain 'E' and (resid 5 through 16 )	E	K	5 - 16	1 - 12
30	30	chain 'E' and (resid 17 through 22 )	E	K	17 - 22	13 - 18
31	31	chain 'E' and (resid 23 through 35 )	E	K	23 - 35	19 - 31
32	32	chain 'E' and (resid 36 through 45 )	E	K	36 - 45	32 - 41
33	33	chain 'E' and (resid 46 through 55 )	E	K	46 - 55	42 - 51
34	34	chain 'E' and (resid 56 through 76 )	E	K	56 - 76	52 - 72
35	35	chain 'E' and (resid 77 through 88 )	E	K	77 - 88	73 - 84
36	36	chain 'H' and (resid 4 through 16 )	H	L	4 - 16	1 - 13
37	37	chain 'H' and (resid 17 through 41 )	H	L	17 - 41	14 - 38
38	38	chain 'H' and (resid 42 through 69 )	H	L	42 - 69	39 - 54
39	39	chain 'H' and (resid 70 through 81 )	H	L	70 - 81	55 - 66
40	40	chain 'H' and (resid 82 through 89 )	H	L	82 - 89	67 - 74
41	41	chain 'G' and (resid 5 through 16 )	G	M	5 - 16	1 - 12
42	42	chain 'G' and (resid 17 through 30 )	G	M	17 - 30	13 - 26
43	43	chain 'G' and (resid 31 through 36 )	G	M	31 - 36	27 - 32
44	44	chain 'G' and (resid 37 through 43 )	G	M	37 - 43	33 - 39
45	45	chain 'G' and (resid 44 through 59 )	G	M	44 - 59	40 - 51
46	46	chain 'G' and (resid 60 through 69 )	G	M	60 - 69	52 - 61
47	47	chain 'G' and (resid 70 through 76 )	G	M	70 - 76	62 - 68
48	48	chain 'G' and (resid 77 through 84 )	G	M	77 - 84	69 - 76
49	49	chain 'G' and (resid 85 through 89 )	G	M	85 - 89	77 - 81

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