PDB-7wsb: The ternary complex structure of FtmOx1 with a-ketoglutarate and ...

ID or keywords:

Entry

Database: PDB / ID: 7wsb

Title

The ternary complex structure of FtmOx1 with a-ketoglutarate and 13-oxo-fumitremorgin B

Components

Verruculogen synthase

Keywords

OXIDOREDUCTASE /

dioxygenase / non-heme / iron dependent

Function / homology

Function and homology information

verruculogen synthase / verruculogen biosynthetic process /

dioxygenase activity
Similarity search - Function

Biological species

Aspergillus fumigatus Af293 (mold)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.87 Å

Authors

Wang, J. / Wang, X.Y. / Wang, Y.Y. / Yan, W.P.

Funding support

China, 1items

Citation

Journal: Jacs Au / Year: 2022
Title: Dissecting the Mechanism of the Nonheme Iron Endoperoxidase FtmOx1 Using Substrate Analogues.
Authors: Zhu, G. / Yan, W. / Wang, X. / Cheng, R. / Naowarojna, N. / Wang, K. / Wang, J. / Song, H. / Wang, Y. / Liu, H. / Xia, X. / Costello, C.E. / Liu, X. / Zhang, L. / Liu, P.

History

Deposition	Jan 28, 2022	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jul 6, 2022	Provider: repository / Type: Initial release
Revision 1.1	Aug 17, 2022	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7wsb.cif.gz	788.8 KB	Display	PDBx/mmCIF format
PDB format	pdb7wsb.ent.gz	581.3 KB	Display	PDB format
PDBx/mmJSON format	7wsb.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/ws/7wsb ftp://data.pdbj.org/pub/pdb/validation_reports/ws/7wsb	HTTPS FTP

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Related structure data

Related structure data	4y5tS S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1)

Deposited unit

A: Verruculogen synthase

B: Verruculogen synthase

C: Verruculogen synthase

D: Verruculogen synthase

E: Verruculogen synthase

F: Verruculogen synthase

hetero molecules

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

1

A: Verruculogen synthase

B: Verruculogen synthase

hetero molecules

defined by author&software
Evidence: gel filtration
73.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Verruculogen synthase

D: Verruculogen synthase

hetero molecules

defined by author&software
73.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Verruculogen synthase

F: Verruculogen synthase

hetero molecules

defined by author&software
73 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	104.050, 85.447, 160.768
Angle α, β, γ (deg.)	90.000, 108.838, 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

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Verruculogen synthase / Fumitremorgin biosynthesis protein F Mass: 35841.812 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aspergillus fumigatus Af293 (mold) / Strain: Af293 / Gene: ftmOx1, ftmF, AFUA_8G00230 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q4WAW9, verruculogen synthase

#1: Protein

Verruculogen synthase / Fumitremorgin biosynthesis protein F

Mass: 35841.812 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Aspergillus fumigatus Af293 (mold) / Strain: Af293 / Gene: ftmOx1, ftmF, AFUA_8G00230 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q4WAW9, verruculogen synthase

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Non-polymers , 6 types, 159 molecules

#2: Chemical	ChemComp-CO / COBALT (II) ION Mass: 58.933 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Co
#3: Chemical	ChemComp-4IL / 13-Oxofumitremorgin B / (1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione Mass: 477.552 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂₇H₃₁N₃O₅ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-AKG / 2-OXOGLUTARIC ACID / Α-Ketoglutaric acid Mass: 146.098 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₅H₆O₅
#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 137 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.15 Å³/Da / Density % sol: 60.89 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1 M MES/Imidazole pH 6.5, 20% PEG 500 MME, 10% PEG 20,000, 0.03 M MgCl2, 0.03 M CaCl2 PH range: 6.0-7.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.97852 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 20, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97852 Å / Relative weight: 1
Reflection	Resolution: 2.87→30 Å / Num. obs: 60482 / % possible obs: 98.5 % / Redundancy: 6.4 % / B_iso Wilson estimate: 51.93 Å² / CC_1/2: 0.98 / R_sym value: 0.14 / Net I/σ(I): 13.39
Reflection shell	Resolution: 2.87→2.92 Å / Mean I/σ(I) obs: 2.44 / Num. unique obs: 2949 / CC_1/2: 0.838 / R_sym value: 0.608

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Processing

Software

Name	Version	Classification
PHENIX	1.18.2_3874	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4Y5T

4y5t

Resolution: 2.87→30 Å / SU ML: 0.2851 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 19.8728
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.211	1993	3.3 %
R_work	0.1608	58415	-
obs	0.1624	60408	98.24 %

Solvent computation

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

Displacement parameters

B_iso mean: 52.77 Å²

Refinement step

Cycle: LAST / Resolution: 2.87→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13551	0	302	137	13990

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0049	14240
X-RAY DIFFRACTION	f_angle_d	0.7939	19436
X-RAY DIFFRACTION	f_chiral_restr	0.0532	2144
X-RAY DIFFRACTION	f_plane_restr	0.0046	2569
X-RAY DIFFRACTION	f_dihedral_angle_d	21.7896	5494

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 (%)
2.87-2.94	0.2601	134	0.2161	4027	X-RAY DIFFRACTION	94.98
2.94-3.02	0.2425	138	0.1976	4076	X-RAY DIFFRACTION	98.18
3.02-3.11	0.2831	140	0.2058	4141	X-RAY DIFFRACTION	97.61
3.11-3.21	0.2383	147	0.2025	4192	X-RAY DIFFRACTION	98.5
3.21-3.32	0.2549	139	0.1928	4101	X-RAY DIFFRACTION	97.81
3.32-3.46	0.2175	141	0.1708	4165	X-RAY DIFFRACTION	98.42
3.46-3.61	0.2367	146	0.1652	4152	X-RAY DIFFRACTION	98.76
3.61-3.8	0.2067	140	0.1648	4161	X-RAY DIFFRACTION	98.08
3.8-4.04	0.2317	143	0.1533	4249	X-RAY DIFFRACTION	99.68
4.04-4.35	0.1842	146	0.135	4236	X-RAY DIFFRACTION	99.5
4.35-4.79	0.1748	145	0.1213	4221	X-RAY DIFFRACTION	98.98
4.79-5.48	0.1518	144	0.1436	4197	X-RAY DIFFRACTION	98.91
5.48-6.88	0.2579	143	0.1703	4242	X-RAY DIFFRACTION	98.96
6.88-29.25	0.1838	147	0.1548	4255	X-RAY DIFFRACTION	97.05

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	0.799983408435	0.51026543909	0.0310375472507	0.907859234869	-0.568281924416	0.814475442845	-0.243752248245	0.0398335505817	-0.853101954733	-0.0270585169148	0.158843782154	-0.287804572034	0.898064091544	0.211735875648	-0.00177302949677	0.469281614635	0.0353341418674	0.0530056507863	0.403837984212	-0.0861342483958	0.573708705986	-23.9159972886	-39.5055841075	51.7959080264
2	0.195825171952	-0.296074605711	0.185279504578	0.656554455384	-0.138854884014	0.364978939279	-0.378484637469	0.207456673708	-0.670990737489	-0.368365362876	1.21586111521	1.21139887506	0.0238030543506	-1.01106453081	0.0160007172634	0.378750870174	-0.0333333799366	-0.00752201610823	0.627682945306	0.0421768661343	0.650386744595	-46.2652059996	-26.7663482982	54.3415596166
3	2.04004043253	0.747345440909	-0.364817602289	1.25953517585	0.210668393189	0.899578865108	-0.168482482085	0.442938387191	0.131724202795	-0.164940629364	0.129372223537	0.100295570436	-0.14712298832	-0.243552886648	0.0012974449829	0.328055095661	0.0339678416451	0.0537186727907	0.383916709514	0.0123775108272	0.41466550753	-32.9609580989	-20.4559879984	53.6146749805
4	0.714271620029	0.365701943379	-0.691528315488	0.941165838387	0.0884145034072	0.914448903976	0.0921333226014	0.528505444453	-0.0731435612876	-0.352352307658	0.00099696528206	0.0443714715185	0.083331305881	-0.114112638776	-5.99282900799E-7	0.350248184013	0.0435512583975	0.0127423100166	0.439561497557	0.0082228238266	0.452293348883	-22.4422830368	-22.4903861731	46.2633587387
5	0.239780176913	0.0490905870079	-0.00901792682849	0.570723738608	0.138862728662	0.950149882459	-0.345327207522	1.04717826811	-0.472316235754	-0.419032328163	-0.00343471399378	-0.0934731447302	0.236926715679	0.146970843007	-9.4062114451E-7	0.504251518365	0.0468952978816	0.0259124721427	0.650578536109	-0.0855411670195	0.490387715348	-25.3980153428	-30.580886956	38.3269847962
6	1.53385661371	0.184982433023	0.0300202144971	1.62716520397	0.471731857012	2.56395662663	-0.00380672680423	0.272780863981	-0.0300109981181	0.0168983251755	0.0151933303168	0.189067879519	0.094340068078	-0.199238532467	6.6203366329E-10	0.280727433254	0.0297339743995	0.0124608483048	0.264630757898	0.0503582721288	0.412956378097	-28.9329117321	-21.7070995915	56.9119032681
7	3.87493102322	2.10362857684	0.950201342093	2.48876241127	0.637505152403	0.404447760723	0.476875466584	-0.955075462028	-0.121816018177	0.531973329943	-0.607987108319	-0.162188293848	-0.202592191975	-0.176580619815	-0.00221505604416	0.436679975464	-0.0154012276926	0.10244857668	0.315176676897	-0.000620027224742	0.459609995985	-29.3112911664	-14.4889588341	77.0231270987
8	3.78099417852	-1.16243790556	2.76673592103	1.84786861197	-0.264249146216	2.26510932005	0.449311623469	0.899531545593	0.533606876091	-0.678745015881	-0.270284762376	-0.392433294858	-0.322858983922	0.602851695214	0.358626643048	0.46376028054	-0.0134082746328	0.207800528303	0.308594543171	0.0989106839913	0.624111596178	2.51208556718	6.32120325251	55.53039167
9	0.0919239101049	-0.0301162539124	0.114395617993	0.0368052825266	-0.153877322837	0.587986161264	-0.0157174842013	-0.184209396701	0.127096830958	0.627347318636	0.147034975462	-0.710062234538	-1.07115670839	0.171654807456	-0.00413860190624	0.519063556349	-0.0344941395663	0.1030152158	0.335478961457	-0.044784102182	0.545013723236	-12.525188929	11.7926605148	76.635295468
10	2.32416320491	0.134312225882	0.0657276360466	1.35698558005	0.545650748833	0.497529435636	0.133237537718	-0.0512790414668	0.138297038808	0.0929245060707	-0.0325628463827	-0.19319594004	-0.0303828539582	-0.0112436363808	1.67099074375E-5	0.357843033641	0.00379243931284	0.0829465099115	0.238379845284	0.0347292579106	0.390255577893	-10.3280109354	-3.19497329288	66.8248709101
11	1.48527649591	-0.15685814554	-0.116386743126	1.66673725087	0.00567371759786	1.57746323543	0.493020206724	-0.261362665272	0.1444022606	0.0559530927725	-0.105770059518	-1.17044129509	0.111523667484	0.298362871637	0.0255721548934	0.330681720882	-0.0462069796365	0.0791052824134	0.372634151935	-0.0181249538962	0.546697488324	5.89516002411	-4.29897364022	66.7386241091
12	2.35100701183	0.152146793691	0.181037863426	1.45191053331	-0.132669045574	1.59489771965	0.158339349049	0.0929088144739	0.394839150228	-0.0655041548599	0.00598999792763	0.0037046658844	-0.130447920863	-0.0540335395784	0.00180062231607	0.350356818915	0.011038377867	0.116778006705	0.172793942166	0.054987395865	0.410466791243	-14.4319271842	-0.767259690257	63.2685822818
13	1.84523250771	0.955862976799	1.22045738838	2.86660081558	2.28265496889	1.96143221703	-0.0520976982498	0.12424681025	0.582361537304	-1.56694632903	-0.0325231990515	0.487142901389	-0.849028399084	-0.436168839731	-0.0202329389149	0.473180271095	0.150065048536	0.0262534967381	0.442768171947	0.168397398295	0.734203494389	-34.1819482264	2.36817833856	56.0489126081
14	0.880929131405	0.523861167519	-0.314496287692	2.08511516895	1.08917042192	3.29566323817	-0.301394413198	0.00786147498412	0.44521580005	-0.0197527919032	0.259332002999	-0.0871699458962	-0.458205582844	0.00208564687532	-6.20033693165E-5	0.361645192131	-0.0374497068334	-0.0133877866355	0.322952689051	0.090620174821	0.461399240511	31.5978532778	-8.91135954022	52.6722312299
15	1.604570384	0.0465040788855	0.569149625272	0.53904355049	-0.193656003648	0.624967218241	-0.0231436256077	0.48972852285	-0.0612800626143	-0.220793639441	0.0499331727477	-0.0961170905285	0.0468923475653	0.139235104528	0.000364986109253	0.362779859258	0.0216577839073	-0.0131821986816	0.406733095326	-0.0286249527688	0.440423378642	29.3663073799	-22.92306057	51.0301376383
16	0.471909511954	-0.44142547526	-0.0264787062081	0.851983707615	-0.310084317228	1.16328410785	-0.44377902369	0.887509370162	0.545727243327	-0.444987401682	0.00487751226558	0.190491826087	-0.0864902013671	-0.0914189505583	-8.36851428016E-7	0.513540721248	0.00528295330767	-0.0357157874041	0.689459909956	0.053324400896	0.478200256932	25.4580303841	-13.5102191825	38.2955765947
17	1.6842926104	0.142117989121	0.0901847520065	1.71237475707	-0.525893162841	2.40993292816	-0.0125275081336	0.29078388822	-0.0277982116645	0.0104575739912	-0.000188720669435	-0.136803885285	-0.122737823333	0.173107123021	6.16315990113E-9	0.277646550484	0.0301418254599	-0.0217652036461	0.256291514601	-0.0520773857244	0.387304895135	29.0212786395	-22.3830849885	56.9199498641
18	3.81081194827	2.00340799124	-0.37676586513	2.95173493363	-0.514189618396	0.421499953266	0.498739113216	-1.06411987472	-0.175092274392	0.730337421371	-0.694579357911	-0.0931853328264	0.0959263595098	0.0215119058988	-0.0646760693958	0.412767069869	-0.0538696689797	-0.0903291076697	0.27168423606	0.00582304795995	0.443174390185	29.4243908858	-29.5921624433	77.0207624179
19	2.62865037024	-1.01633072798	-1.46672988447	1.01240649024	-0.223179584333	1.85701714766	0.279872288145	0.797054834753	-0.519579222215	-0.75954255809	-0.172575859096	0.419582848635	0.442376855602	-0.463014064901	0.0996437460903	0.45825788407	0.00150429300232	-0.194191814868	0.361209244299	-0.0781753868369	0.611470125593	-2.45984161031	-50.4450355407	55.4783156334
20	0.44677062787	0.0975741247654	-0.15175253327	0.436089505127	0.754685653395	1.52840379404	-0.0447788642246	-0.118676773786	-0.143599913963	0.627177711207	-0.00278104971927	0.771700811533	1.13452745051	-0.191097284006	-0.0164394800363	0.588823901627	-0.0423554570171	-0.0880037004487	0.226285001595	0.0646801164805	0.624715057014	12.6326634107	-55.9094862899	76.6272368327
21	2.51544104994	0.277229490544	0.341221148901	1.81645281289	-0.698642488241	0.667723681048	0.14045667712	-0.155641029848	-0.0893571422713	0.13841272488	-0.133337911839	0.115546225505	0.0157872469955	-0.106454718987	-1.02245471964E-8	0.33016738424	-0.00159497028802	-0.0866602763643	0.203264986425	-0.0333678074667	0.441290289762	13.5675191069	-43.6619175285	68.6522388201
22	2.38015814209	0.449948688915	0.0953294427593	1.15606082837	0.195294908923	0.0237849004799	0.0468759972444	0.126773767747	-0.0478656391428	-0.013179738639	0.0842344115371	0.196114287891	-0.0803998343287	-0.105211050469	-1.09957063796E-6	0.345920511252	0.0219156466837	-0.0789885116357	0.227096225295	-0.00451708272854	0.405551961458	4.58638047908	-35.7630560599	63.3819737616
23	1.11059556315	-0.488183264114	0.52741059233	2.33556330935	-0.688140596105	1.78500098511	0.398767639865	-0.369899576222	-0.0907549930049	0.256092003261	0.084007429449	1.1268643215	-0.124336937707	-0.454958022154	0.0469529367108	0.341378629934	-0.0357953502303	-0.0791212517287	0.395624511935	0.0405861267247	0.546768388647	-5.76183901244	-39.7802700881	66.810087154
24	2.30585910412	0.377893027676	-0.0076711867654	1.36840007649	-0.106795569413	1.16391075248	0.216850584382	0.0639048460574	-0.358285376855	-0.0824462025242	-0.0468761307257	0.00900580442516	0.112986266481	0.0387897016182	0.00137808581557	0.349360684204	0.00149857544295	-0.097908211608	0.179396419552	-0.054962973214	0.421028264112	14.5212638651	-43.317117463	63.2805374696
25	0.916234085001	0.693941955486	0.102126737467	1.13540901998	-0.778961873137	1.19436598905	0.102289593792	0.179762003645	-0.695028027371	-1.2959511554	-0.138174021404	-0.496278457725	0.716309402502	0.326445426394	-0.033279359382	0.422848872655	0.123743096328	-0.0428997742636	0.442834171824	-0.156474283584	0.675487143485	34.2654110291	-46.501867783	56.0573549799
26	0.309676570644	0.3564920002	-0.0701333052262	0.816458434814	0.134021234061	0.284451816481	0.188174839245	-0.074159945589	0.335442093535	0.194651815895	0.137619545436	-0.250160120873	-1.10036370372	0.863768614224	-5.53224956137E-8	0.84262647797	-0.1376645118	0.181305295084	0.900554087389	0.0852359478723	0.593759317644	8.61812356794	3.24537942752	30.8080752197
27	1.72158029903	-0.980187541078	0.472113232231	0.90182323674	-0.0012124904905	0.333061594664	0.124914833897	0.950532087231	0.784882480614	-0.319737799936	0.133849380805	-0.0263663585133	-1.12182574405	-0.147856511627	0.0566522988918	1.10374968184	0.103021297214	0.107991900631	0.983022459408	0.219081354576	0.436780904784	-2.13926377441	5.29525135756	7.36458937352
28	0.262141987291	-0.112514892362	0.487256320275	1.93109430705	0.595032730604	1.22901478368	0.224570786306	0.319866446893	0.0213085378753	-0.208567082618	-0.125685143721	0.248011321977	-0.364368197673	0.0277671293731	7.12482921159E-5	0.710328212228	0.100547872923	0.0849739194233	0.912992640927	0.120564374267	0.379927450425	-2.62962655923	-6.61153048428	15.772773341
29	-0.00391921043146	-0.0131856644749	-0.012880510671	0.673569802979	0.793366894541	0.923514625179	0.173316941588	0.612303265033	0.209585869551	-0.239927244221	-0.0103868244736	0.399994146918	-0.147205033733	-0.302957762767	-1.49082624451E-6	0.629652074617	0.118801443949	0.00366512551059	0.899186977185	0.0323225586097	0.504182165113	-9.79379324013	-7.71173024778	27.8508053792
30	0.80566696077	-0.311717620842	0.193966921215	1.72998657803	-0.659846332824	1.56769625932	0.326264444684	-0.371394092659	0.0545817530027	0.405851000969	0.0389123934954	0.12952917446	-0.86013236917	0.17804146124	-0.0241456956997	0.487926787927	0.0830106947439	0.106171012613	0.760555216887	0.119854456633	0.266440467328	2.94250213786	-9.79513753978	29.36206068
31	0.778796478529	0.504351235815	0.397109548893	0.659349113005	0.392004599038	0.590418600398	0.383984675163	-0.0734769091113	0.246180625765	0.160811074492	-0.160178399196	0.357958593055	-0.891114242888	-0.160430244518	-4.0057622198E-7	0.753959577338	0.109235765471	0.099205365963	0.736180795453	0.0983070741103	0.458425143453	-7.22412053979	2.03218886123	33.1319139081
32	0.509934361177	0.0631277231211	-0.135471747417	2.35591584283	1.09713805728	1.52711783599	0.210982448892	0.327842105835	0.187413003394	-0.41091210244	-0.214143908224	-0.00365782364542	-0.44062481504	0.144791029153	-0.0159318036915	0.616856620616	0.105804006513	0.0503181387757	0.900849568243	0.136694274153	0.340889693569	1.71659651418	-8.97413615784	17.7590659286
33	0.177510680673	0.274071817973	0.201415147805	3.30355455781	-0.660912570753	0.544746318939	0.256042568623	0.158805294622	-0.200835171712	-0.59421408432	-0.59597141038	-1.13722555021	-0.0591562312005	0.231341345951	-0.0338008776321	0.802086778856	0.140648577361	0.188976528533	1.09385857028	0.0406275286244	0.509271360939	14.0076862093	-20.7222296199	4.97219472717
34	0.643666020977	0.747592389495	0.00274533489703	1.03738165578	-0.22204846433	0.433701273583	0.402539936217	0.0142236241613	-0.354605807226	0.14952348724	-0.0379805887215	0.430097907096	1.25208278397	-0.922756906934	2.38068035326E-7	0.846031153088	-0.11503965529	-0.152182763098	0.842252960811	-0.0441578572794	0.618667597909	-8.39366604484	-47.5623530582	31.0702414085
35	4.4224765516	-1.66942302831	-1.31657862819	1.08108758345	-0.0345196227992	1.015333678	0.0490336829208	0.479264503246	-0.990963904842	-0.625912111381	-0.00924350144973	0.0660458993655	1.44133113034	0.236183186855	-0.0320813002664	1.16381532522	0.112002910068	-0.148655689537	1.04935253529	-0.226295337935	0.427437480996	2.1997936945	-49.3775054035	7.34424463126
36	0.378001139492	-0.291057453887	-0.747741336293	1.73934694935	-0.182459438916	1.7332902307	0.249560257917	0.277480650253	0.109991274739	-0.266923282823	-0.127790209663	-0.172345941985	0.354153228911	-0.143047821393	-4.1332815015E-8	0.689799237927	0.114713569047	-0.0856997529719	0.860962771923	-0.0930232462814	0.412794018881	2.64901512938	-37.4959480418	15.7740136459
37	0.507073935686	0.0659376050156	0.549051440431	1.054070065	-0.535030377654	0.934829082057	0.371991346448	0.402076147482	-0.174169322641	-0.439588893781	-0.269665002435	-0.21342082888	0.190998837556	0.233126831445	5.41319076658E-5	0.564011772644	0.0796567337035	-0.0146279064156	0.866937130203	-0.058521543826	0.347667549071	4.88600875601	-35.5300111731	28.4100848159
38	0.43698716195	-0.139150512524	0.179861752991	0.364945080458	-0.2822727325	0.422572822741	0.350603138394	-0.0751712688654	-0.210182348668	-0.0854816701517	-0.0559556256709	-0.406587997702	0.582349958593	0.0104277839363	0.00320935525612	0.724946866647	0.0659069861092	-0.0304171876815	0.746082201262	-0.106375049131	0.469403251066	7.33396685473	-46.1070074559	33.1650200907
39	0.961161703274	0.932898376054	-0.544350212204	1.31495951448	-0.964635829856	0.766790604408	0.110847909462	0.21555930255	-0.257349490732	-0.283819499838	-0.128212654736	-0.33639320605	0.608496241475	-0.122761808143	-0.00200541154148	0.703373181768	0.0916259938861	-0.0691462571495	0.836327791258	-0.136807516086	0.393728258427	3.3624128371	-41.3230290239	21.495475705
40	0.683140799405	0.106188419837	0.229126097707	1.28908382985	-0.848359672874	0.79681183605	0.240593119871	0.341286707734	-0.224283202722	-0.430532113028	-0.145973653521	0.554535996487	0.223963358356	-0.163322204469	-0.0076116871699	0.66082041989	0.181594200031	-0.114782325967	1.07292391316	-0.0876825305803	0.419903005583	-10.8456627352	-24.5591139817	9.85180893983

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 6 through 38 )	A	A	6 - 38	1 - 33
2	2	chain 'A' and (resid 39 through 54 )	A	A	39 - 54	34 - 49
3	3	chain 'A' and (resid 55 through 119 )	A	A	55 - 119	50 - 114
4	4	chain 'A' and (resid 120 through 155 )	A	A	120 - 155	115 - 150
5	5	chain 'A' and (resid 156 through 185 )	A	A	156 - 185	151 - 180
6	6	chain 'A' and (resid 186 through 274 )	A	A	186 - 274	181 - 271
7	7	chain 'A' and (resid 275 through 290 )	A	A	275 - 290	272 - 287
8	8	chain 'B' and (resid 4 through 38 )	B	E	4 - 38	1 - 35
9	9	chain 'B' and (resid 39 through 54 )	B	E	39 - 54	36 - 51
10	10	chain 'B' and (resid 55 through 155 )	B	E	55 - 155	52 - 152
11	11	chain 'B' and (resid 156 through 185 )	B	E	156 - 185	153 - 182
12	12	chain 'B' and (resid 186 through 274 )	B	E	186 - 274	183 - 271
13	13	chain 'B' and (resid 275 through 290 )	B	E	275 - 290	272 - 287
14	14	chain 'C' and (resid 6 through 54 )	C	I	6 - 54	1 - 49
15	15	chain 'C' and (resid 55 through 155 )	C	I	55 - 155	50 - 150
16	16	chain 'C' and (resid 156 through 185 )	C	I	156 - 185	151 - 180
17	17	chain 'C' and (resid 186 through 274 )	C	I	186 - 274	181 - 271
18	18	chain 'C' and (resid 275 through 290 )	C	I	275 - 290	272 - 287
19	19	chain 'D' and (resid 4 through 38 )	D	M	4 - 38	1 - 35
20	20	chain 'D' and (resid 39 through 54 )	D	M	39 - 54	36 - 51
21	21	chain 'D' and (resid 55 through 119 )	D	M	55 - 119	52 - 116
22	22	chain 'D' and (resid 120 through 155 )	D	M	120 - 155	117 - 152
23	23	chain 'D' and (resid 156 through 185 )	D	M	156 - 185	153 - 182
24	24	chain 'D' and (resid 186 through 274 )	D	M	186 - 274	183 - 271
25	25	chain 'D' and (resid 275 through 290 )	D	M	275 - 290	272 - 287
26	26	chain 'E' and (resid 6 through 38 )	E	Q	6 - 38	1 - 33
27	27	chain 'E' and (resid 39 through 54 )	E	Q	39 - 54	34 - 49
28	28	chain 'E' and (resid 55 through 119 )	E	Q	55 - 119	50 - 114
29	29	chain 'E' and (resid 120 through 140 )	E	Q	120 - 140	115 - 135
30	30	chain 'E' and (resid 141 through 155 )	E	Q	141 - 155	136 - 150
31	31	chain 'E' and (resid 156 through 185 )	E	Q	156 - 185	151 - 180
32	32	chain 'E' and (resid 186 through 274 )	E	Q	186 - 274	181 - 271
33	33	chain 'E' and (resid 275 through 290 )	E	Q	275 - 290	272 - 287
34	34	chain 'F' and (resid 5 through 38 )	F	U	5 - 38	1 - 34
35	35	chain 'F' and (resid 39 through 54 )	F	U	39 - 54	35 - 50
36	36	chain 'F' and (resid 55 through 119 )	F	U	55 - 119	51 - 115
37	37	chain 'F' and (resid 120 through 155 )	F	U	120 - 155	116 - 151
38	38	chain 'F' and (resid 156 through 185 )	F	U	156 - 185	152 - 181
39	39	chain 'F' and (resid 186 through 240 )	F	U	186 - 240	182 - 238
40	40	chain 'F' and (resid 241 through 289 )	F	U	241 - 289	239 - 287

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