PDB-8ot5: Crystal structure of the titin domain Fn3-85

ID or keywords:

Entry

Database: PDB / ID: 8ot5

Title

Crystal structure of the titin domain Fn3-85

Components

Titin

Keywords

STRUCTURAL PROTEIN / Titin Fibronectin type III A-band STRUCTURAL PROTEIN

Function / homology

Function and homology information

sarcomerogenesis / structural molecule activity conferring elasticity /

telethonin binding / skeletal muscle myosin thick filament assembly / cardiac myofibril assembly / muscle alpha-actinin binding / detection of muscle stretch / cardiac muscle tissue morphogenesis /

regulation of catalytic activity / cardiac muscle hypertrophy ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.56 Å

Authors

Nikoopour, R. / Rees, M. / Gautel, M.

Funding support

United Kingdom, 1items

Citation

Journal: J.Struct.Biol. / Year: 2023
Title: Structure determination and analysis of titin A-band fibronectin type III domains provides insights for disease-linked variants and protein oligomerisation.
Authors: Rees, M. / Nikoopour, R. / Alexandrovich, A. / Pfuhl, M. / Lopes, L.R. / Akhtar, M.M. / Syrris, P. / Elliott, P. / Carr-White, G. / Gautel, M.

History

Deposition	Apr 20, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 23, 2023	Provider: repository / Type: Initial release
Revision 1.1	Aug 30, 2023	Group: Database references / Category: citation / Item: _citation.journal_volume

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8ot5.cif.gz	474.5 KB	Display	PDBx/mmCIF format
PDB format	pdb8ot5.ent.gz	323.9 KB	Display	PDB format
PDBx/mmJSON format	8ot5.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/ot/8ot5 ftp://data.pdbj.org/pub/pdb/validation_reports/ot/8ot5	HTTPS FTP

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Related structure data

Related structure data	8oiyC 8omwC 8oq9C 8orlC 8os3C 8osdC 8otyC 4o00 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
Related items in Molecule of the Month	#185 - May 2015 Titin similarity (11) #267 - Mar 2022 Vascular Endothelial Growth Factor (VegF similarity (2) #52 - Apr 2004 Growth Hormone similarity (1) #141 - Sep 2011 O-GlcNAc Transferase similarity (1)

Deposited unit

A: Titin

B: Titin

C: Titin

D: Titin

E: Titin

F: Titin

hetero molecules

69.8 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Titin

hetero molecules

defined by author
Evidence: gel filtration
11.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Titin

hetero molecules

defined by author
11.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Titin

hetero molecules

defined by author
11.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Titin

hetero molecules

defined by author
11.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Titin

defined by author
11.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Titin

hetero molecules

defined by author
11.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	59.358, 99.829, 62.239
Angle α, β, γ (deg.)	90.000, 105.550, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

#1: Protein	Titin / / Connectin / Rhabdomyosarcoma antigen MU-RMS-40.14 Mass: 11606.122 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: TTN / Production host: Escherichia coli (E. coli) References: UniProt: Q8WZ42, non-specific serine/threonine protein kinase
#2: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 944 / 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: 2.55 Å³/Da / Density % sol: 51.79 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 30mM HEPES pH 7.5 150mM NaCl 1mM DTT 100mM Bis-Tris propane pH 6.5 200mM sodium iodide 20% w/v PEG3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.969 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 23, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.969 Å / Relative weight: 1
Reflection	Resolution: 1.56→57.19 Å / Num. obs: 98485 / % possible obs: 99.3 % / Redundancy: 3.4 % / B_iso Wilson estimate: 18.17 Å² / CC_1/2: 0.988 / R_merge(I) obs: 0.09086 / Net I/σ(I): 10.29
Reflection shell	Resolution: 1.56→1.62 Å / R_merge(I) obs: 0.3578 / Num. unique obs: 9760 / CC_1/2: 0.831

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
xia2		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.56→57.19 Å / SU ML: 0.1454 / Cross valid method: FREE R-VALUE / σ(F): 0.7 / Phase error: 18.9873
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.1912	4904	4.98 %
R_work	0.1628	93581	-
obs	0.1642	98485	99.26 %

Solvent computation

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

Displacement parameters

B_iso mean: 24.35 Å²

Refinement step

Cycle: LAST / Resolution: 1.56→57.19 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4824	0	5	944	5773

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0078	5135
X-RAY DIFFRACTION	f_angle_d	0.9963	7013
X-RAY DIFFRACTION	f_chiral_restr	0.0568	778
X-RAY DIFFRACTION	f_plane_restr	0.009	914
X-RAY DIFFRACTION	f_dihedral_angle_d	7.2209	705

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 (%)
1.56-1.58	0.2291	159	0.2146	2973	X-RAY DIFFRACTION	96.49
1.58-1.6	0.2033	183	0.2008	3173	X-RAY DIFFRACTION	99.26
1.6-1.62	0.239	151	0.2023	3082	X-RAY DIFFRACTION	99.42
1.62-1.64	0.2522	162	0.1918	3161	X-RAY DIFFRACTION	99.19
1.64-1.66	0.2001	150	0.189	3052	X-RAY DIFFRACTION	99.26
1.66-1.68	0.2114	156	0.1802	3154	X-RAY DIFFRACTION	99.4
1.68-1.7	0.2188	169	0.1788	3100	X-RAY DIFFRACTION	99.18
1.7-1.73	0.2204	170	0.1773	3087	X-RAY DIFFRACTION	99.15
1.73-1.76	0.2272	163	0.1808	3117	X-RAY DIFFRACTION	99.15
1.76-1.79	0.2229	158	0.177	3112	X-RAY DIFFRACTION	99.18
1.79-1.82	0.2207	168	0.1909	3088	X-RAY DIFFRACTION	99.21
1.82-1.85	0.2495	147	0.1987	3140	X-RAY DIFFRACTION	99.25
1.85-1.88	0.2216	157	0.1901	3125	X-RAY DIFFRACTION	99.58
1.88-1.92	0.1886	158	0.1784	3106	X-RAY DIFFRACTION	99.45
1.92-1.96	0.1785	150	0.1643	3132	X-RAY DIFFRACTION	99.48
1.96-2.01	0.1915	154	0.1577	3138	X-RAY DIFFRACTION	99.37
2.01-2.06	0.1899	186	0.1617	3109	X-RAY DIFFRACTION	99.49
2.06-2.12	0.1965	153	0.1597	3131	X-RAY DIFFRACTION	99.55
2.12-2.18	0.1638	148	0.1559	3121	X-RAY DIFFRACTION	99.39
2.18-2.25	0.158	142	0.151	3123	X-RAY DIFFRACTION	99.15
2.25-2.33	0.1814	151	0.1533	3147	X-RAY DIFFRACTION	99.52
2.33-2.42	0.2044	173	0.1537	3144	X-RAY DIFFRACTION	99.73
2.42-2.53	0.1929	175	0.162	3107	X-RAY DIFFRACTION	99.21
2.53-2.67	0.1992	189	0.1705	3090	X-RAY DIFFRACTION	99.48
2.67-2.83	0.1958	171	0.1683	3158	X-RAY DIFFRACTION	99.14
2.83-3.05	0.232	152	0.1721	3099	X-RAY DIFFRACTION	99.27
3.05-3.36	0.192	153	0.161	3178	X-RAY DIFFRACTION	99.76
3.36-3.85	0.1717	197	0.1441	3107	X-RAY DIFFRACTION	99.4
3.85-4.84	0.1502	182	0.1295	3152	X-RAY DIFFRACTION	99.58
4.85-57.19	0.1927	177	0.1742	3175	X-RAY DIFFRACTION	99.05

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	1.1048009671	0.776386251119	-0.942292021658	3.00685502453	-3.15816479839	6.40057525752	-0.0449678852919	-0.0319509130736	0.000509941278474	-0.0397755309441	0.00185096896762	-0.0594878399985	0.155292319679	-0.00225390753541	0.0602201679761	0.10918536782	0.000809427272679	-0.00197820996505	0.113157709514	-0.00478154737439	0.125630259515	-11.7254749032	-4.80262572683	-11.0919224365
2	2.28084501153	0.665023323459	-0.697317429105	2.19751265716	-0.131668901668	8.55906718338	-0.0499572830872	0.14217419236	0.0870134159749	-0.26775472444	0.0425322045082	-0.0852038222999	0.426383241747	0.386233578223	0.0577729301096	0.176953028389	0.0414234898842	0.0240075940008	0.150439015994	0.00928705135364	0.169354963593	-5.15034164894	-4.30067588789	-23.0800916273
3	4.42372707219	-0.776155407444	-2.91658266057	3.58035262532	0.698908968178	4.53618282705	0.191918447963	0.0144491965243	0.388008486086	0.103916021491	-0.0262250949286	0.0845801360884	-0.244156603273	-0.0274121468382	-0.189488269452	0.122194170084	-0.0163938754474	0.0132339236192	0.106911076042	0.00160294975775	0.13707550451	-11.3006558967	4.3899809709	-8.49050957025
4	2.14380012005	0.587751586321	-1.66909933988	0.97506867569	-1.19147017384	4.51504612163	0.0716973674236	-0.0702541844122	0.103821021463	0.0990545506906	0.0137800394741	0.0953353652488	0.0257437666659	-0.0971423403119	-0.0802628320054	0.142609265071	-0.0202998723697	0.00314183009077	0.105738871767	-0.0230469355724	0.133759402653	-14.006314148	-2.4199936406	-7.51334538325
5	7.34770807232	-2.32573494516	-3.49806330649	4.32105387199	2.45183778401	2.57274275394	-0.0010402535492	-0.441548866149	0.367365520578	0.382428940555	0.0809986864248	0.10526788826	-0.299501066452	0.131787979702	-0.042472407838	0.214896803602	0.046605781465	0.0217400372669	0.150146012311	-0.00619353597067	0.140206019006	-41.9141134633	1.29386431901	-6.74713813645
6	5.67378969588	-0.505598147365	0.0509656262656	6.00674478893	-0.645452883216	4.66092196587	-0.0374012063559	0.15373022592	0.0358569801148	-0.168574150891	0.0569263408066	0.175115279341	0.171711835326	0.0148293535173	-0.0268205111838	0.147543027411	-0.0050494332058	-0.00836982207273	0.109544551423	0.00781650327586	0.148628247317	-37.8723781875	-9.24798164083	-27.986412905
7	2.82262924769	-1.72577529251	-1.62625378612	1.06327442166	0.694468796783	6.23931685734	-0.102695758079	-0.222217215203	0.218458691749	0.420720491726	0.043571029171	0.125285400336	0.120567136009	-0.0146635903906	0.0990242543063	0.213689213778	-0.0376430479334	0.037791775565	0.127056674697	-0.0279023128029	0.224771696247	-45.6287963519	-3.6866140891	-8.05541304902
8	4.6101937083	2.45286229159	-2.83324332186	3.76764522157	-1.94678732901	4.75756822071	0.070779166207	0.14481866526	0.245394312289	-0.113323963628	-0.0379999644463	0.00201111764495	-0.260240803974	-0.049138818019	-0.0697223629931	0.163804572358	0.010053600218	-0.00486034129167	0.128526141709	0.0216094236558	0.198120008959	-37.6641465706	4.60698288815	-24.047101625
9	6.56806423485	-1.89005703149	-4.56722170281	1.86171942219	1.76682099591	3.7687108921	-0.0187922635657	0.197221608451	0.0935674193699	-0.0156398019203	-0.125925009632	0.5485770178	0.125884967439	-0.46680243787	0.179448613434	0.137508017259	-0.00401373095057	-0.02540519505	0.148490492616	-0.0119103608186	0.255101220743	-47.7427760272	-4.04935478663	-21.6260688317
10	2.24553497907	-0.501639177521	-1.58998226175	1.19561567875	1.25655111566	3.67807342658	0.0154393501497	0.00393273442983	0.167808054775	-0.141626848424	-0.0291192876228	0.0386843997349	-0.0878116315456	0.0398877244482	-0.0114705229692	0.164929499452	0.0113707114188	-0.0114683423675	0.11528781172	0.0295938121826	0.192759817258	-39.0082409934	0.837343528907	-22.7221366782
11	6.1459012499	-5.21627780359	-5.11525637331	6.81013588926	5.62191927538	4.95622587057	0.0719337546095	-0.392392490009	0.409143748282	0.069828560076	0.353085901278	-0.537526754643	0.0580500060758	0.530437775158	-0.417069124905	0.13283267725	0.00982712440436	-0.00985716176954	0.168316332691	-0.00719731569137	0.174225565878	-32.3760661531	-0.766637380965	-17.7415287089
12	3.94901333917	-4.77166546137	1.48399917317	5.86960541892	-2.17305568868	5.09163512626	0.249750531018	0.215294120112	-0.733850130645	-0.538657579913	-0.0832933934019	0.889348944459	0.8430549951	0.021966644274	-0.16633451419	0.330363495648	0.0063463747101	-0.0212642687068	0.229432083243	0.00133387781674	0.295635887915	-30.4950235395	-13.7541829899	-34.198558223
13	6.08797167103	5.76543649677	-1.3236997311	5.58906615531	-1.29627154819	2.02880292814	-0.0308221847974	-0.0668310278745	-0.463796628239	0.118309413783	-0.0176105511604	-0.160444865015	0.48782762237	-0.0681550773511	0.0301746253558	0.267584309255	-0.0142164397972	0.0274887888445	0.161011729445	0.0297743597886	0.218900833435	-41.5111813286	-32.5309179237	-3.75737503731
14	5.11313116017	1.74556595458	1.66350801072	5.73740457596	0.512463244765	4.80728796096	0.0768886367908	-0.224828803365	0.221435768292	0.107429550321	-0.0590790526419	0.123819337743	-0.282916831301	-0.0375526440303	0.0042587121362	0.138020370245	-0.00753734770792	0.0341384539639	0.130505093889	-0.00757655711654	0.131862272052	-37.3710395899	-9.54696465704	-2.83907831901
15	4.43859421267	2.00136064448	-1.13270284348	8.82024644046	2.60766661256	3.47174466905	-0.125427676248	-0.0177136984974	-0.207813575362	-0.182704266556	-0.0513082477133	0.308276789077	0.398302291176	-0.234429914638	0.148563128793	0.194241742495	-0.00982255958957	-0.0254943614945	0.182793609753	0.00898652406099	0.124216282176	-45.4763059542	-29.6252841222	-7.28639985265
16	4.37241237076	2.01204329268	1.12473225504	2.92507342006	0.285139220029	3.69313206734	0.300181643904	-0.600376710936	-0.0280724698043	0.385136181966	-0.352581826276	-0.165792017041	-0.161963975481	0.216658623429	0.0113122540059	0.196302202621	-0.0612126359551	0.00820909462728	0.217583745345	0.0247595651969	0.136231315185	-36.5571962938	-19.9458880947	7.15082148015
17	6.21802103374	4.52437805843	0.0690881292404	6.7464211944	1.16253478776	2.77787826414	0.191412757258	-0.225621660789	0.329393500016	0.136384777948	0.00053176515568	0.561806967843	-0.148009903316	-0.249565007049	-0.195104172571	0.117245394771	0.023621407152	0.0325311194311	0.17143423696	0.019165382237	0.180813430652	-46.788643529	-17.4899363843	-0.69446606973
18	2.77009052592	2.29975239789	0.454618289552	4.41467714652	0.843448903138	1.58802428407	0.227077374647	-0.27853989821	0.00483363847497	0.34857991983	-0.189727038942	-0.0552098604939	-0.174646441176	0.0885456551587	-0.0178828687489	0.21651793567	-0.0460018678733	0.0198786991857	0.200750361519	-0.00154981407878	0.11044911228	-34.9282768308	-14.3178671944	4.11633336915
19	4.21797683928	3.26980339245	4.74223515938	3.35647348135	1.88389185327	9.61590771474	-0.0451065162896	-0.394294307559	0.0192309297607	0.0151935529492	-0.00427601051895	0.273687816025	0.15292204123	-0.121769523734	0.0128042948362	0.196949231146	-0.00819198745091	0.0375199442302	0.199720562938	0.0390625743776	0.203986870694	-48.9944760376	-34.2269437208	1.14877745436
20	4.81215408608	1.31759860723	0.336632523181	5.76591268657	1.66917170996	2.68951317513	0.0124951959758	-0.0149009803548	-0.482381317468	-0.207807102834	-0.0963250258285	-1.16200865718	0.0281383754825	0.276845376229	0.0913550709601	0.116844152976	0.0136568016956	-0.00486234845455	0.174007002255	0.0214083296219	0.15050281773	-31.7531723155	-22.6784360369	-0.981170475693
21	3.79566881624	-2.85462645581	1.04366028893	2.16002733076	-0.66122814307	1.87132393068	0.394235655641	0.977217660313	1.06826177914	-0.295473870078	-0.811911975657	-0.725025452205	-0.729078740457	0.685900238172	0.236321949841	0.359231456003	-0.0634847180986	0.0910602055999	0.373795800376	0.0799402894007	0.365971481845	-29.3725617888	-0.844439956233	-3.01400888239
22	4.03108657938	-0.598194492728	-1.9340962436	1.82002063525	2.76102941543	4.63041771733	-0.230287212336	-0.284939123136	-0.579101349547	0.124506066117	0.227033388642	0.392910966409	0.358304931962	0.118927483387	-0.131971393244	0.163909352686	-0.0126464366157	0.0150970932401	0.127584357743	0.000434029392214	0.175940383277	-10.1581798185	-33.6874398608	-24.0294622929
23	6.48817453735	-2.54036397053	1.89690528228	5.74648835064	-0.35418073401	6.45497409586	0.0206157096906	0.268168187312	0.206963079692	-0.00871742773917	-0.078551051969	-0.0136211971626	-0.259672295814	0.364848090963	0.0677276406138	0.136135738965	-0.0130938584859	0.0136851170742	0.127201458602	-0.00667763719259	0.122787962824	-14.0352517656	-10.9297016608	-27.7549063346
24	3.17551053828	-1.03579582645	-0.996014389723	7.47282426679	-3.03031514839	3.7948806295	-0.14697556253	0.124192815029	-0.229731384465	0.136000440809	-0.103716827109	-0.333069500804	0.228147842806	0.283317512566	0.214092201803	0.159455548309	-0.0032487432559	-0.0320162762561	0.185423532152	-0.0150413627792	0.15085495086	-5.39981005871	-30.3350712431	-21.1713741425
25	4.43856145864	-1.56806216022	1.98069872883	3.08719286029	-1.2752561622	4.19161475987	0.104263528625	0.451431246899	-0.272096247864	-0.364453782871	-0.0956021679921	0.293390648799	-0.0993186704555	-0.104969928507	-0.0262522541013	0.195095892154	0.0162838146803	-0.0197318061454	0.183852538167	-0.0493259461713	0.136319485006	-14.6516135531	-22.3195352499	-36.3526133549
26	3.17362571645	-2.5804856717	0.473795216517	5.55222288848	-1.02323399777	0.765585175896	0.0986807479372	0.127283497133	-0.00653550794332	-0.205250286892	-0.0288598357556	0.098496676481	0.00923241890559	0.0142188292017	-0.0729408544302	0.16781692095	-0.000465180452935	0.00497238118901	0.183161768374	-0.0263750701398	0.106450251834	-13.4871963728	-18.9583617313	-30.3465251252
27	9.0102158389	5.71615453131	6.666146493	4.0264175581	5.14140316733	7.77802292197	0.0826136316789	-0.402619330439	0.149051646896	0.274507051787	-0.162401569396	-0.0274711142097	-0.0252136255828	-0.0393929568053	0.0490978327	0.220980522597	0.00278706862771	-0.0377500392539	0.190995668972	-0.000743474962949	0.150415262811	-8.89306280254	-17.2157899411	5.01014149214
28	5.52642968768	1.63466725852	0.976283859271	6.05425867738	-0.816401235572	4.67217053515	-0.0332888381459	-0.0167916215432	-0.192474986325	-0.0795119349965	0.0133642093881	-0.119122723346	-0.0295755563685	0.0574193763081	0.0243200210866	0.133894008185	0.0165769537454	-0.00733178199991	0.136740728577	0.00655742962221	0.120147472172	-13.474365145	-31.4340360615	-12.6726106206
29	5.51569925395	0.697966146611	3.85379664303	7.09442625897	3.3845871082	6.00493113952	-0.200279423129	-0.212620558987	0.120053847493	-0.0375644798407	0.168393272172	-0.477365649335	-0.597509560999	-0.00639855011046	0.0727382741043	0.209359693831	-0.0236626996179	0.0273629137935	0.1434645741	0.00744615479181	0.155612224041	-4.81177033054	-15.1820632	0.611048886459
30	5.71357897753	3.03581099098	-0.599085253262	5.16416561745	-0.548130653454	2.28467094513	-0.0015354314418	-0.179175019806	-0.191150763265	0.0397034373479	0.0330458573595	-0.0410999988168	0.145394962864	-0.0990892683993	-0.0285891029657	0.146923634381	0.0109753109278	-0.0222486307985	0.153245687829	0.0336574780072	0.146993920881	-13.3777540472	-33.5592000592	1.29394277784
31	7.92325295754	1.43625379778	2.24485316812	1.78001723086	-3.17688772551	9.08859762709	0.134301218974	0.042004851152	-1.20448928655	-0.382952777578	-0.0476677594833	-0.77217049259	0.457747461569	0.734049076986	-0.0190194014008	0.181746560893	0.00552304463131	-0.018913216787	0.241972028481	0.012801128056	0.302505902477	0.0739018307531	-28.396354533	-1.36527562763
32	2.81526579866	3.56137159788	4.59797215759	5.14107499112	6.6365697836	8.62862973376	-0.119828583813	0.253900242463	-0.220089768652	-0.554327890996	0.289131615974	-0.42578603266	-0.241080098075	0.503213668928	-0.187982467345	0.12546315067	0.00541941195193	0.0209908885177	0.166845893055	0.00229288912048	0.187108397184	-6.23753398202	-28.1021378973	-8.67681565675
33	4.02719961756	2.32091568301	0.851950334936	4.25861781579	1.40200603765	1.97270597548	0.0962743127104	-0.131291224986	-0.150490224067	0.0448769672839	-0.123843795939	0.0910819535737	0.176105561183	-0.15692697904	-0.000565037976418	0.151792378284	0.00689699279217	-0.0127871361323	0.117235814708	0.039761029534	0.109620751576	-14.873242754	-33.8914859862	-4.094375727
34	4.30573709101	4.91508792224	3.85480754717	6.4364913899	3.95176578837	3.70575361974	0.240313522177	-1.02133690586	-0.208334262284	0.422318043554	-0.186281649589	-0.173139121103	0.101985016424	-0.396568050074	-0.0641443389591	0.20674490725	0.00460517375381	-0.0245358297914	0.229360558528	0.0168880673775	0.118571720667	-7.5048603309	-20.460556273	6.76903579219
35	6.94112169979	3.5153160957	-1.75317861111	3.18255022088	0.482931479404	1.78778564948	0.0197643120812	0.0384226123181	0.497225792124	-0.349626810868	-0.293697451804	0.579806496274	-0.245547076113	-1.01951470508	0.217119689846	0.156902433385	0.0208462389439	-0.0400145988935	0.215544716582	0.00286459328785	0.207645646959	-21.6143486485	-28.7199133149	-5.26788958467
36	3.52732488218	0.720851092745	3.9264645181	2.43078595044	0.365227948564	8.53508677709	0.208323282732	0.527369141315	-0.066770107295	-0.338233828998	-0.0165492827654	0.0469413717417	-0.0208252251006	0.291550451755	-0.206564906071	0.213189586658	0.0153661070728	-0.0112331780335	0.231731049232	0.00965792268496	0.243715096949	-21.0229322152	-36.6944846876	-19.4405264165
37	5.33498050617	-4.91499959816	5.29940668032	4.57146428963	-4.96192564336	5.45927114389	0.123727326063	0.543682180473	0.00615171139828	-0.459691836556	-0.166001878064	0.126958616833	0.195669536791	0.11847492375	-0.033978029998	0.258044689556	-0.0211813856203	-0.019178615025	0.274149114217	0.00398603638509	0.177120822074	-41.9270754733	-19.3941386414	-33.7864579146
38	4.96003545386	-0.815863531264	0.951268288515	7.69964604522	-0.682757011062	4.67287050886	0.0189552664067	-0.132208585222	-0.192162025245	0.181789571221	-0.0461077235506	0.052825764446	0.0515340207587	-0.0236383970332	0.013192898887	0.140001440593	-0.00479512965078	0.00475095916774	0.143498313396	-0.0151342909146	0.129336203889	-37.6524979366	-31.5039485752	-15.5509207111
39	5.18940471855	-0.470295754586	3.42160986879	6.66860618301	-3.55748212533	5.99276212646	-0.247955874881	0.162013217138	0.19072068794	0.0728754137149	0.212703991906	0.403960700403	-0.546606347777	-0.11372039369	0.0437008937478	0.217125014367	0.02115369368	0.0232680162757	0.171187922566	-0.00936632964998	0.165260777486	-46.369438837	-16.9574763486	-29.9026139189
40	4.04963539072	-2.45913237109	-1.14405105719	4.10989971623	0.894608672487	1.8424472151	0.115950356712	0.167721518738	-0.221310279104	-0.139240193115	-0.0097584816391	-0.00325320228731	0.0568668029928	0.0719702206431	-0.106004383995	0.142474746911	-0.00740863346014	-0.0130521162046	0.143317114958	-0.0334632523899	0.153493845542	-37.9260106105	-34.6272528382	-29.4650210253
41	8.00151047639	-1.54554488531	3.87186817095	6.20250904847	-3.41971463544	4.5851064446	0.0751846166881	-0.129057073934	-0.119609867007	0.290941644745	-0.0261704886364	0.413671052136	-0.108978468058	-0.334708367719	0.0163996633364	0.101740564569	0.0100445049871	0.0362962940826	0.173305550377	-0.0294906381919	0.149438541712	-47.6630647821	-29.1422117975	-23.0355957306
42	3.10532489046	-2.09297710182	0.683437883816	3.27689763141	-0.981184028483	1.94291115987	0.0630809844119	0.0717067958403	-0.182726235048	0.0179140604846	-0.0125118309988	-0.0259648914492	0.249083529277	0.112089207895	-0.0672027113888	0.157138337548	-0.0164781145459	-0.0205030421627	0.115181660719	-0.0379758136001	0.15668894223	-36.0370463362	-35.0669871302	-23.7582057689
43	6.51143279724	-4.36309012628	5.93770434502	4.62333914053	-3.23339868431	8.85340492801	0.113551843536	1.09863972465	-0.510685882663	-0.275550625559	-0.0357921138689	0.158211372415	-0.0172477077795	0.348940839912	-0.0174189829327	0.186229204852	-0.0209229646316	-0.0282577612768	0.166930010923	-0.0261721852205	0.106389634587	-43.6932682501	-22.6256904296	-36.0010965318
44	2.55561409959	-1.4037271508	2.02930168073	4.03032431337	-3.83724811743	3.87140132566	0.0744678908193	-0.217841194008	0.039678282447	0.193324318617	-0.223371481464	-0.0546889324929	-0.124205043022	0.719006357219	0.19556964503	0.176125666744	-0.0278107271811	-0.0137932179224	0.217903143173	-0.0311880859744	0.219887359937	-29.8124488948	-32.8646949791	-15.4940858904

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 'A' and (resid 2 through 25 )	A	A	2 - 25	1 - 24
2	2	chain 'A' and (resid 26 through 38 )	A	A	26 - 38	25 - 37
3	3	chain 'A' and (resid 39 through 61 )	A	A	39 - 61	38 - 60
4	4	chain 'A' and (resid 62 through 105 )	A	A	62 - 105	61 - 104
5	5	chain 'B' and (resid 2 through 12 )	B	B	2 - 12	1 - 11
6	6	chain 'B' and (resid 13 through 25 )	B	B	13 - 25	12 - 24
7	7	chain 'B' and (resid 26 through 38 )	B	B	26 - 38	25 - 37
8	8	chain 'B' and (resid 39 through 56 )	B	B	39 - 56	38 - 55
9	9	chain 'B' and (resid 57 through 67 )	B	B	57 - 67	56 - 66
10	10	chain 'B' and (resid 68 through 88 )	B	B	68 - 88	67 - 87
11	11	chain 'B' and (resid 89 through 98 )	B	B	89 - 98	88 - 97
12	12	chain 'B' and (resid 99 through 105 )	B	B	99 - 105	98 - 104
13	13	chain 'C' and (resid 2 through 12 )	C	C	2 - 12	1 - 11
14	14	chain 'C' and (resid 13 through 25 )	C	C	13 - 25	12 - 24
15	15	chain 'C' and (resid 26 through 38 )	C	C	26 - 38	25 - 37
16	16	chain 'C' and (resid 39 through 56 )	C	C	39 - 56	38 - 55
17	17	chain 'C' and (resid 57 through 67 )	C	C	57 - 67	56 - 66
18	18	chain 'C' and (resid 68 through 83 )	C	C	68 - 83	67 - 82
19	19	chain 'C' and (resid 84 through 88 )	C	C	84 - 88	83 - 87
20	20	chain 'C' and (resid 89 through 98 )	C	C	89 - 98	88 - 97
21	21	chain 'C' and (resid 99 through 105 )	C	C	99 - 105	98 - 104
22	22	chain 'D' and (resid 2 through 12 )	D	D	2 - 12	1 - 11
23	23	chain 'D' and (resid 13 through 25 )	D	D	13 - 25	12 - 24
24	24	chain 'D' and (resid 26 through 38 )	D	D	26 - 38	25 - 37
25	25	chain 'D' and (resid 39 through 56 )	D	D	39 - 56	38 - 55
26	26	chain 'D' and (resid 57 through 104 )	D	D	57 - 104	56 - 103
27	27	chain 'E' and (resid 3 through 12 )	E	E	3 - 12	1 - 10
28	28	chain 'E' and (resid 13 through 25 )	E	E	13 - 25	11 - 23
29	29	chain 'E' and (resid 26 through 38 )	E	E	26 - 38	24 - 36
30	30	chain 'E' and (resid 39 through 56 )	E	E	39 - 56	37 - 54
31	31	chain 'E' and (resid 57 through 61 )	E	E	57 - 61	55 - 59
32	32	chain 'E' and (resid 62 through 67 )	E	E	62 - 67	60 - 65
33	33	chain 'E' and (resid 68 through 83 )	E	E	68 - 83	66 - 81
34	34	chain 'E' and (resid 84 through 93 )	E	E	84 - 93	82 - 91
35	35	chain 'E' and (resid 94 through 98 )	E	E	94 - 98	92 - 96
36	36	chain 'E' and (resid 99 through 105 )	E	E	99 - 105	97 - 103
37	37	chain 'F' and (resid 3 through 12 )	F	F	3 - 12	1 - 10
38	38	chain 'F' and (resid 13 through 25 )	F	F	13 - 25	11 - 23
39	39	chain 'F' and (resid 26 through 38 )	F	F	26 - 38	24 - 36
40	40	chain 'F' and (resid 39 through 56 )	F	F	39 - 56	37 - 54
41	41	chain 'F' and (resid 57 through 67 )	F	F	57 - 67	55 - 65
42	42	chain 'F' and (resid 68 through 83 )	F	F	68 - 83	66 - 81
43	43	chain 'F' and (resid 84 through 93 )	F	F	84 - 93	82 - 91
44	44	chain 'F' and (resid 94 through 105 )	F	F	94 - 105	92 - 103

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