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- PDB-8vzj: Crystal Structure of 2-Hydroxyacyl-CoA Lyase/Synthase DhcHACS fro... -

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Open data

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Basic information

Entry

Database: PDB / ID: 8vzj

Title

Crystal Structure of 2-Hydroxyacyl-CoA Lyase/Synthase DhcHACS from Dehalococcoidia bacterium in the Complex with THDP and ADP

Components

Oxalyl-CoA decarboxylase

Keywords

LYASE / 2-hydroxyacyl-CoA lyase/synthase / Cacyloin condensation / SBC / eBERlight

Function / homology

Function and homology information

fatty acid alpha-oxidation / thiamine pyrophosphate binding / catalytic activity / peroxisome / magnesium ion binding
Similarity search - Function

Biological species

Dehalococcoidia bacterium (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Kim, Y. / Gade, P. / Endres, M. / Lee, S. / Yoshikuni, Y. / Gonzalez, R. / Michalska, K. / Joachimiak, A.

Funding support

United States, 1items

Citation

Journal: Commun Chem / Year: 2024
Title: Revealing reaction intermediates in one-carbon elongation by thiamine diphosphate/CoA-dependent enzyme family.
Authors: Kim, Y. / Lee, S.H. / Gade, P. / Nattermann, M. / Maltseva, N. / Endres, M. / Chen, J. / Wichmann, P. / Hu, Y. / Marchal, D.G. / Yoshikuni, Y. / Erb, T.J. / Gonzalez, R. / Michalska, K. / Joachimiak, A.

History

Deposition	Feb 11, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 2, 2024	Provider: repository / Type: Initial release

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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	8vzj.cif.gz	1.9 MB	Display	PDBx/mmCIF format
PDB format	pdb8vzj.ent.gz	1.4 MB	Display	PDB format
PDBx/mmJSON format	8vzj.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8vzj_validation.pdf.gz	4.3 MB	Display	wwPDB validaton report
Full document	8vzj_full_validation.pdf.gz	4.3 MB	Display
Data in XML	8vzj_validation.xml.gz	160.1 KB	Display
Data in CIF	8vzj_validation.cif.gz	200.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vz/8vzj ftp://data.pdbj.org/pub/pdb/validation_reports/vz/8vzj	HTTPS FTP

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Related structure data

Related structure data	8vzaC 8vzbC 8vzcC 8vzdC 8vzeC 8vzfC 8vzhC 8vziC 8vzkC 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	#263 - Nov 2021 Acetohydroxyacid Synthase similarity (11) #213 - Sep 2017 Sirtuins similarity (1) #153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (2) #154 - Oct 2012 Citric Acid Cycle similarity (1)

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Assembly

Deposited unit

A: Oxalyl-CoA decarboxylase

B: Oxalyl-CoA decarboxylase

C: Oxalyl-CoA decarboxylase

D: Oxalyl-CoA decarboxylase

E: Oxalyl-CoA decarboxylase

F: Oxalyl-CoA decarboxylase

G: Oxalyl-CoA decarboxylase

H: Oxalyl-CoA decarboxylase

hetero molecules

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

A: Oxalyl-CoA decarboxylase

B: Oxalyl-CoA decarboxylase

E: Oxalyl-CoA decarboxylase

F: Oxalyl-CoA decarboxylase

hetero molecules

defined by author&software
244 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Oxalyl-CoA decarboxylase

D: Oxalyl-CoA decarboxylase

G: Oxalyl-CoA decarboxylase

H: Oxalyl-CoA decarboxylase

hetero molecules

defined by author&software
244 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	324.220, 77.840, 229.550
Angle α, β, γ (deg.)	90.000, 134.530, 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

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Oxalyl-CoA decarboxylase Mass: 60062.469 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Dehalococcoidia bacterium (bacteria) / Gene: C3F10_14495 / Plasmid: p53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: A0A315XEK8

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Non-polymers , 6 types, 35 molecules

#2: Chemical	ChemComp-TPP / THIAMINE DIPHOSPHATE Mass: 425.314 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₂H₁₉N₄O₇P₂S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE Mass: 427.201 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 5 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.15 Å³/Da / Density % sol: 42.91 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 5.3 / Details: 0.2 M D/L-Malic acid pH 5.3, 20 % (w/v) PEG

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97918 Å
Detector	Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Dec 13, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97918 Å / Relative weight: 1
Reflection	Resolution: 2.7→40.53 Å / Num. obs: 112373 / % possible obs: 99.7 % / Redundancy: 8.5 % / B_iso Wilson estimate: 66.04 Å² / CC_1/2: 0.996 / R_merge(I) obs: 0.175 / R_rim(I) all: 0.19 / Net I/σ(I): 10.1
Reflection shell	Resolution: 2.7→2.75 Å / Redundancy: 7 % / R_merge(I) obs: 1.686 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 5449 / CC_1/2: 0.423 / R_rim(I) all: 1.821 / % possible all: 97.8

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
xia2		data reduction
xia2		data scaling
HKL-3000		phasing
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.7→40.53 Å / SU ML: 0.384 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 26.1052
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2352	5492	4.89 %
R_work	0.1969	106761	-
obs	0.1988	112253	99.62 %

Solvent computation

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

Displacement parameters

B_iso mean: 80.28 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→40.53 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32814	0	460	5	33279

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0018	34087
X-RAY DIFFRACTION	f_angle_d	0.517	46381
X-RAY DIFFRACTION	f_chiral_restr	0.0429	4964
X-RAY DIFFRACTION	f_plane_restr	0.0044	6107
X-RAY DIFFRACTION	f_dihedral_angle_d	12.9928	12591

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 (%)
2.7-2.73	0.3675	171	0.3509	3339	X-RAY DIFFRACTION	94.84
2.73-2.76	0.3556	162	0.3277	3541	X-RAY DIFFRACTION	99.38
2.76-2.8	0.3564	153	0.3195	3586	X-RAY DIFFRACTION	99.87
2.8-2.83	0.3611	176	0.31	3535	X-RAY DIFFRACTION	99.92
2.83-2.87	0.313	190	0.2974	3541	X-RAY DIFFRACTION	99.87
2.87-2.91	0.3526	158	0.2953	3581	X-RAY DIFFRACTION	99.92
2.91-2.95	0.356	152	0.3238	3565	X-RAY DIFFRACTION	99.95
2.95-2.99	0.3376	157	0.3108	3612	X-RAY DIFFRACTION	99.87
2.99-3.04	0.3596	170	0.2938	3493	X-RAY DIFFRACTION	99.86
3.04-3.09	0.2975	187	0.2753	3584	X-RAY DIFFRACTION	99.89
3.09-3.14	0.311	220	0.2648	3499	X-RAY DIFFRACTION	99.84
3.14-3.2	0.3136	201	0.2577	3505	X-RAY DIFFRACTION	99.78
3.2-3.26	0.2699	178	0.2451	3559	X-RAY DIFFRACTION	99.79
3.26-3.33	0.2771	179	0.2432	3550	X-RAY DIFFRACTION	99.87
3.33-3.4	0.3199	197	0.2457	3556	X-RAY DIFFRACTION	99.84
3.4-3.48	0.2878	169	0.2324	3547	X-RAY DIFFRACTION	99.97
3.48-3.57	0.2545	237	0.218	3527	X-RAY DIFFRACTION	99.95
3.57-3.66	0.2647	170	0.2046	3563	X-RAY DIFFRACTION	99.97
3.66-3.77	0.2262	189	0.1952	3562	X-RAY DIFFRACTION	99.87
3.77-3.89	0.2725	197	0.1871	3560	X-RAY DIFFRACTION	99.79
3.89-4.03	0.1932	184	0.1863	3528	X-RAY DIFFRACTION	99.54
4.03-4.19	0.2357	193	0.1739	3558	X-RAY DIFFRACTION	99.81
4.19-4.38	0.1797	171	0.1613	3593	X-RAY DIFFRACTION	99.84
4.38-4.62	0.1999	178	0.156	3592	X-RAY DIFFRACTION	99.87
4.62-4.9	0.1983	202	0.1472	3575	X-RAY DIFFRACTION	99.84
4.9-5.28	0.1819	184	0.1647	3578	X-RAY DIFFRACTION	99.55
5.28-5.81	0.2243	210	0.1713	3556	X-RAY DIFFRACTION	99.89
5.81-6.65	0.1931	181	0.1682	3631	X-RAY DIFFRACTION	99.87
6.65-8.36	0.1951	217	0.1548	3591	X-RAY DIFFRACTION	99.19
8.37-40.53	0.1527	159	0.1366	3754	X-RAY DIFFRACTION	99.14

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	2.14982202096	-0.199909826355	-0.452742562138	2.01577651254	-0.243555448389	0.866383062039	0.0324089669608	-0.172687308711	-0.257175217965	0.320720655609	-0.107852056527	-0.371079749488	-0.0691409413545	0.211462979737	0.0696362134231	0.448111639658	-0.075781485008	-0.00848833724639	0.401980850497	0.0655548413232	0.397133253032	73.9689526361	-5.5233281542	33.2179816689
2	2.25313104026	-0.029431664734	-0.930781727944	1.99135717714	-0.0964678822564	2.44125854356	-0.0585912783362	0.389329046135	-0.266186036559	-0.116684631845	-0.149848987156	-0.542013153509	0.0475302794234	0.0622787480171	0.16049855143	0.407776678165	-0.0203072696993	0.0719158460878	0.450639096995	0.00371430568808	0.506611323314	80.5678523946	-3.39473630948	13.9583983796
3	2.65716785205	0.314049437469	0.013571752613	3.21120557009	0.70598577559	2.5647619834	0.0069822189624	0.556807376725	-0.142939881048	-0.28795888034	-0.0252155766064	-0.303842553774	0.000911172194961	0.21169926801	0.0299901907462	0.495402959019	-0.00220369077987	0.103076918095	0.599943426096	0.039108159664	0.376115232459	74.3169934852	1.24343391743	3.5412267357
4	3.5510228386	0.732350380395	0.0217563010205	2.69093865359	-0.486923878826	1.00676337241	-0.14041164909	0.627091020455	-0.586736269504	-0.573865072694	0.0708361141262	0.361345048688	0.183977956235	-0.275279510448	0.0787734490265	0.540107288842	-0.119035614491	0.113177093585	0.702850507598	-0.160793421163	0.438931547528	50.0097637417	-19.530589583	7.69332824378
5	3.20391659216	0.215352550609	0.342283703217	2.00114959207	-0.703144989074	0.688044894881	-0.0551591137125	0.356152711149	-0.260222282406	-0.250593618795	0.0161481563861	0.0150498246173	0.175012702438	-0.200029255497	0.0929394186038	0.413765055814	-0.0372927672123	0.0674250296922	0.555519988536	-0.0586496935074	0.35270651103	52.6727067411	-11.0015971639	14.3635053427
6	2.78325479605	0.634407838536	0.111005266895	2.30573666777	-0.543654741291	0.777528512763	-0.177680731705	0.0764058875619	-0.628694775007	0.489116091321	0.0187045020008	0.170439944966	0.21650919623	-0.262991035874	0.0289868799184	0.51529334765	-0.021644823718	0.0939812891147	0.597090460234	-0.0440725065442	0.583372982087	44.7966209631	-18.2432191497	21.1054067151
7	3.18749298753	-1.25269307377	-0.301614088004	3.01020628876	-0.501709345435	1.79440430086	0.00306198364197	0.659921264447	-0.349724790701	-0.372344850165	-0.0762741696736	0.524599956558	0.336085434013	-0.399282707876	0.0470928021601	0.458219446101	-0.0796013250224	0.0463978193357	0.676478813944	-0.134942821085	0.688585695378	40.6106290673	-20.1219348377	14.3666684992
8	2.83931053362	-1.29292129321	-0.365470154691	2.72995730447	-0.552532678566	1.1770612112	0.117547733377	0.706823944571	0.362688162845	0.0867867329889	0.308489017018	0.720601932353	-0.198238386267	-0.793466085437	-0.36558403079	0.519110113691	0.16070080191	0.0655798258731	1.07343185051	0.286203034624	0.992702533091	22.4455707725	8.53543420564	12.3952532267
9	3.03111105723	-0.0268352090426	2.12991161382	1.66382854441	-2.13658973046	4.18964019819	0.0276688289483	0.371375353354	0.70127862445	0.174725446061	0.298140369255	0.77974210365	-0.954254779998	-0.713358649281	-0.410508958742	0.592265642945	0.14667123997	0.141910933471	0.705654383223	0.193039282294	0.962042413883	29.0324004485	15.0312992616	18.2331246934
10	2.26551911365	-0.516778557677	-0.113904367158	3.19318059618	0.0789654671769	1.31169831009	-0.0066840530584	0.451350117915	0.176064131468	0.0307060554622	0.223866684992	0.833787119377	-0.347314090265	-0.559047192154	-0.189149285412	0.535626924313	0.171291461186	0.194061314668	1.01485361622	0.194186427771	1.0490645964	20.4797482351	7.79776772977	20.0253308779
11	5.37467283108	-0.116950502153	-0.872173658367	1.52990229165	-0.47165977708	1.42820120399	-0.0393050273216	0.79538413247	1.42953651469	-0.0798499391282	0.0278231939112	0.39649035658	-0.767214713089	-0.306812816067	0.0187151970048	0.81426765568	0.166767177898	-0.00819012515046	0.795277494787	0.307071578881	0.980383940285	38.1605676235	27.1657735626	5.62858040212
12	1.72833970392	0.227599272811	-0.691263683941	2.67337927093	-0.216528616504	1.81129177231	0.0393246498714	0.352748751152	0.158081208708	-0.189854123317	0.0662668540717	0.421617764248	-0.199796342184	-0.572809286335	-0.10618960716	0.494186554991	0.0371876552235	-0.00866828776236	0.72748147044	0.107411217511	0.595456909801	43.1846616986	8.35561312097	5.89557204608
13	1.77697216767	0.171106786551	0.249958999767	2.33873918159	1.21109100943	1.65223089023	0.0964254668058	0.222112670055	0.131408131434	0.0795222714775	0.135092228084	0.0741151012422	-0.110203581856	-0.264336312872	-0.109543515781	0.564252313384	-0.00248000120537	0.102724833481	0.573607644535	0.127033566219	0.392076159747	56.8171024722	10.5679038903	5.88012437691
14	2.57920226502	0.132379508364	-0.054806980292	3.16806091241	1.20909385925	2.28807768011	-0.0335538305728	0.301076234478	0.513384927604	-0.158977937239	0.0228676623373	0.269036052048	-0.359027574873	0.160263991822	-0.18142380695	0.602507126131	-0.00348991934696	0.0603187752808	0.613151837589	0.115984595713	0.520841868231	64.0452803779	16.5297695096	5.52563702833
15	5.17877966381	0.417856722125	2.14748859894	7.47720430972	-0.123194425079	3.03300341514	-0.00276370315309	0.934140710267	0.777875212869	-0.997274424195	-0.22366347448	0.17445848489	-0.125090980443	-0.519837131574	0.203781253547	0.6297402302	-0.0175747204595	0.0291260706893	0.771889781649	0.211355801818	0.516516111642	54.021719634	18.3857702655	-2.54697499278
16	1.91620065529	0.482490569292	-0.385636744681	2.27190835198	0.410124898558	2.00589197515	-0.123054778309	0.0362488024179	-0.102293490616	-0.0925086363456	0.33244970079	-0.22606554385	0.54889674385	0.0193157476835	-0.215320020876	0.684990279241	0.0414918247991	-0.115838682423	0.400144051034	0.0438487185968	0.491945739186	39.8356471157	-26.9768239743	-51.4109661845
17	1.89830625206	-0.622901791719	-0.401934298463	1.9127618825	0.636909255504	2.43570874105	0.0107615352989	0.361613787803	-0.0115278821032	-0.498324383871	0.21962197809	-0.831601773917	-0.0925622087143	0.576117428821	-0.201887947539	0.590942841186	-0.112945358201	0.221684957049	0.77452152352	-0.0825064612323	0.922472077395	62.5879459006	-4.22416889262	-67.7879986664
18	2.25721388098	0.863012799462	-1.16023981755	2.30983617016	-1.43711259326	5.52065226534	0.215941791517	0.0281376214438	-0.377763617103	-0.0650916355167	0.35591021563	-1.13943777762	0.0639986035354	1.65029089576	-0.487233779545	0.619302311332	0.0698211276203	0.0651050261962	1.28785005198	-0.513041531794	1.60094478643	80.2369808284	-6.45547771417	-49.5674950206
19	1.35534421242	1.12847556852	0.383035576345	0.978036234019	0.019033448065	2.31535910336	-0.310753779942	0.0338930634172	0.223852651492	0.0718334507871	0.624594299556	-0.918186512269	0.401573064278	0.697166901742	-0.32226650449	0.579663004662	0.150636307114	-0.0667947347222	0.777075631912	-0.249904188399	1.06153866656	64.7290347387	-18.5061568921	-50.0490185674
20	0.839557069878	0.438203924299	-0.731648464055	1.70710183769	0.639574019695	1.29964581512	0.148107544286	-0.0656529667531	-0.319087420658	0.231185431573	0.197780282137	-0.846057461473	0.436123667293	0.779766853677	-0.319354326711	0.754111639456	0.314026291782	-0.324191416466	0.892213764745	-0.238261863793	1.09736970731	68.2399873794	-20.9116527879	-34.0490301462
21	1.24391980556	0.545400662927	-0.469370120526	1.89521685184	0.0721239372393	2.075828171	0.0382027643098	-0.144345011634	0.317323809516	0.412737118479	0.136894456692	-0.257007554275	0.103937349226	0.259854424952	-0.154421891041	0.519084936424	0.057084556979	-0.145806321965	0.44808205933	-0.0357313827326	0.619626590536	42.9537230128	-0.606817912919	-29.7886857469
22	1.22428685419	0.195825489633	-0.259542489556	1.21815053352	-0.108413411824	0.878933753652	0.102554470128	-0.268136304983	-0.159542790982	0.638062475456	0.0421568643596	-0.131856502793	0.518305199813	-0.00782547493859	-0.117565547138	1.08396578581	0.017600792389	-0.141630674373	0.545480143231	0.0913118037013	0.582966898051	31.7181770254	-26.8774517515	-16.5145357231
23	1.18695554997	1.54957889358	-0.0598728614498	2.31355928751	0.695238930594	1.95044674825	0.0384233874265	-0.490539770617	-0.430141712889	0.785156375917	0.0760225913112	-0.661895865586	0.433732908921	0.152340755408	-0.136402786098	1.18613340326	0.351455862846	-0.43517145561	0.748701528716	-0.0443508303703	0.938346228703	55.4679071925	-34.1482369744	-19.0853617599
24	1.4075568566	0.386876632986	-0.383054088897	1.39359506931	-0.467958865678	1.35078823857	0.249952040579	-0.0582829697375	0.0950977491367	0.516001329077	-0.125765937996	0.41147086231	-0.345540099213	-0.167683124383	-0.122576632311	0.700791090203	-0.0316096286403	0.297729690398	0.525200738959	-0.00278602220519	0.563087393986	34.8296242392	-4.56212124777	47.2843665219
25	3.95133781262	3.93051468344	2.76763835784	6.39887859323	4.84333369245	8.44850258931	0.238970678702	-0.253385005422	0.954309059031	0.227209379158	-0.644242075647	1.36078699227	-0.761905702139	-0.823169076334	0.406308387241	0.745344739901	0.19186225408	0.284674105902	0.645333811031	0.099303629586	0.842631906137	24.4872845078	5.0347072319	38.6153315724
26	1.60461190635	0.811895126484	-0.449521461057	2.95520457732	-0.505616279898	0.8703270677	-0.192719699701	0.565299277665	-0.23335474739	-0.0870096336891	0.0881310171509	0.525117032003	0.261536276144	-0.810913422907	0.129269774914	0.504798830828	-0.156662515765	0.101822220787	0.936532570063	-0.148244068073	0.972290672736	18.1465253664	-27.7753148675	25.2621548126
27	1.81451154029	2.50859313315	-0.0688471660861	4.62733533954	1.08943532936	2.75093125543	-0.412438005309	0.717780517726	-0.329017614207	-0.260066469394	0.138627271314	1.08775683933	0.00901574370488	-0.740385640963	0.226006303139	0.419367176402	-0.11037307052	-0.0158510097794	1.03804096663	-0.105641720226	0.829905606016	15.5993566812	-21.0305087798	19.7520019341
28	1.4580414232	-0.380647500149	0.849757658173	0.0940329904077	-0.217621121561	1.01463480593	-0.129896710845	0.314163100448	-0.321143137702	-0.00275090084044	0.232650949936	0.266741433766	0.335134682243	-0.462255085409	-0.142534014422	0.691396946473	-0.227060094751	0.288957414145	0.832162686318	-0.163880946774	1.11622179923	17.5611381453	-40.3494908857	42.8771888264
29	1.44483155557	0.989673986797	-0.489802552842	0.889857866195	-0.750342101195	1.5143077066	0.0296270939237	0.23712819475	-0.369665938675	0.490574075624	-0.0452531035989	0.545965523386	-0.0367600603225	-0.327434524528	0.0559889046411	0.699165427639	-0.0394030787599	0.311957000614	0.514489625821	-0.031907976863	0.852339072668	23.1817406072	-24.7452323547	48.440984366
30	3.00561356248	0.512175039525	-1.10182653773	0.323707690729	0.37480722621	1.93388189121	0.201057757466	-0.457765224132	-0.821586093918	0.300714623373	-0.321753614613	0.0104356060829	0.103964594943	0.0239178734511	0.150841823609	0.840495452507	-0.176645554821	0.259423505512	0.64001532636	0.118347231796	0.830921458443	32.5324730175	-32.7389320927	59.6603682614
31	3.26456172392	-0.474323907908	0.234787534686	4.88177141426	2.26191059798	1.23408025765	-0.0181354015504	-0.220318456557	-0.548636850583	0.304395668313	-0.297756100831	0.193428997323	0.0676774961843	-0.281009198402	0.406432893149	0.840872103988	-0.187557656555	0.386367803798	0.777877082158	0.0751064242007	0.949707764648	21.0313855992	-36.9098655948	59.8814303612
32	1.74894168343	0.146613407891	-0.628917607526	1.48645009547	-0.553437417699	1.53388486483	0.034746947555	-0.205741882818	-0.657305827095	0.207531650181	-0.181155334315	-0.274360550018	0.027382174103	0.139272456257	0.1796824844	0.504577107702	-0.0613143376562	0.0973103125937	0.416821720747	0.116763356355	0.637914728856	53.5100688526	-28.536209048	43.237959831
33	2.19108462467	1.24164418965	-0.00802641520822	1.4452064116	0.542400821873	2.55263969274	0.31187504341	-0.539238866978	-0.651678886403	0.597794464453	-0.358001509141	-0.663926434016	0.0103499584864	0.50624488832	0.106533179221	0.682963002399	-0.157344824693	-0.200468720322	0.783159885397	0.291756011291	0.700615766912	72.9129245508	-17.482315259	53.101875891
34	0.561107552682	-0.00887475784493	-0.214931542033	0.00164635440678	0.0552058429367	0.57608628945	0.190151214387	-0.801625651675	-0.243793039466	0.540139418901	-0.390135830397	-0.255815277999	0.172957185821	0.582286847121	-0.358395787216	1.38975147021	-0.55687501619	-0.222800473377	1.33429979473	0.393578070316	0.475044171524	69.5610562257	-9.56797254193	71.6174666608
35	2.85058068756	-0.49798837423	1.67432415786	1.17104432035	0.334594987014	1.35433803625	0.441159332645	-1.19367250478	-0.202654274084	0.963134407572	-0.496742583497	0.178169435082	-0.73291336282	0.29594328305	0.0964283663585	1.09675317865	-0.403113847723	0.0587075340706	0.889018580767	0.0411113942824	0.478904868548	65.7045097156	0.755786066615	61.5627506399
36	1.29346285291	-0.572125749453	1.05961889662	1.13867713581	0.202424984946	1.37884162967	0.314552829684	-0.995764604521	-0.221912292793	0.958881849536	-0.255544471886	-0.447563432829	-0.384643736539	0.691602233536	-0.0981102094934	0.938380616826	-0.443625490406	-0.258666480849	1.21946379864	0.323096200661	0.544033210545	77.6918579574	-6.01204072916	61.6208508883
37	1.28943393151	0.591012516487	-0.482890933154	0.493548180852	-0.406850692348	0.326712141256	0.197930990843	-1.0056692294	-0.0653703712305	0.752982645211	-0.369950108152	-0.0764586486696	-0.331309113014	0.114899949436	0.0855562393293	1.56742982703	-0.589054611535	0.0233606928001	1.45190343722	0.18896943087	0.452358181455	54.456735174	-7.95556013447	83.0720815661
38	1.24125472264	0.835469487081	-0.774996431565	0.568104292826	-0.608311207086	1.76377783138	0.360266285063	-0.78271862248	-0.463094294322	0.926537448152	-0.487938780349	-0.142950314442	-0.192786574641	0.352169912509	0.198228430142	0.936795180868	-0.242911753707	0.0503052135661	0.809667240084	0.20561025163	0.670336677352	51.5627998387	-21.4811210958	66.9894701718
39	1.84647259312	0.777813948294	0.400360377768	1.81302403548	-0.336695915401	2.69012258764	-0.057589064227	-0.919033297238	-0.0140242866588	1.18141294557	-0.23873160647	0.345067809871	-0.446547105265	-0.017618180679	-0.000386743284795	1.08705542097	-0.363277389936	0.339056491027	0.71459039969	0.0839315388586	0.547421367046	36.0306138002	-17.2308452117	69.0536756891
40	1.12044887561	0.404694863716	0.837805656895	0.688274044952	-0.609647361958	3.72324533063	0.552150081317	-0.982758164315	-0.197397643948	0.765066103099	-0.34480941889	-0.16537629818	-0.211652936681	0.0211146938405	-0.0694687378072	1.23173919918	-0.367773521091	0.241380170605	0.981592583484	0.196041494734	0.606564886717	39.1307145984	-25.1457005548	76.69038989
41	2.27533487449	-0.875283923303	-0.837848551788	1.15409118471	-1.28906741424	3.68293754949	-0.193705804822	0.15400452644	0.0647907238018	-0.199554082127	0.443810372416	0.856794038429	0.43961810491	-0.555640705389	-0.268928205605	0.581045406652	-0.270275844832	-0.160159436194	0.755186640471	0.231568983225	0.950879012594	2.95620643881	-15.7316089945	-49.6027674291
42	1.27281928588	0.362230699279	-0.217967142393	1.85690896937	0.617083748725	1.97782230344	-0.0296478175383	0.0248953347361	0.140822767274	0.0286359555101	0.103122903333	0.471865299524	0.455022958152	-0.404814292711	-0.0653586666942	0.484000804976	-0.124856346817	-0.0931524367327	0.508625693584	0.199407603814	0.623012385561	15.7863307857	-10.9604825282	-46.2802035261
43	1.2212104763	-0.36072798068	0.169529441654	2.75211414239	2.28164744423	2.83212015384	-0.0480925089286	-0.238408960631	0.0669303090537	0.746934638128	-0.175702182114	0.767804102896	0.644773076885	-0.531469858356	0.128712046788	0.699141487216	-0.0501623623464	0.123041620824	0.815803625558	0.103902446546	0.773923793797	10.8620662098	-3.40242099379	-24.6495026458
44	1.09089177438	-0.350743386321	-0.0344076370301	2.17209961444	1.59718214059	3.25826055562	0.122028084307	-0.21948906757	0.561909348539	0.252177368325	-0.00977245462045	0.999180439054	-0.144097486815	-0.949408267066	0.30960912788	0.634602631481	0.183158161107	0.229802309117	0.791525437039	-0.0270860795164	1.26558486469	6.29843588841	16.5191843387	-23.7288718076
45	1.65329200929	-0.184239171435	-0.949269896011	3.10990047776	1.28519117457	3.05622923986	-0.141431375255	-0.186627823234	0.541913262013	-0.053963042498	0.269437899179	0.195930641683	-0.231915789128	-0.431352175369	-0.23365509017	0.62020488692	0.094134966271	0.0188433856516	0.643662189345	0.0466225981207	0.841566322946	21.1310931174	15.2048422532	-25.3363775727
46	7.04480539686	0.497766333718	-1.73502568571	4.26896613922	0.283948723863	6.28931662058	-0.223214731472	-0.674328941551	0.0490579309624	0.750379134205	0.18897981191	0.143621240177	-0.00409615419587	-0.540645543289	0.0645872760568	0.623246686911	0.111662413451	0.0517483596395	0.588686637429	0.0881940222232	0.695450425812	13.7784222114	8.4099540389	-15.8907735832
47	1.17937267026	-0.3801862542	0.076266873152	1.31774973342	0.324973711929	1.83231737432	0.21362665143	0.0209644088302	0.612685671053	0.0120657345489	-0.0278634262807	0.850742782241	-0.705433194838	-0.923879931457	-0.173645650976	0.835935426435	0.287600085767	0.100858970632	1.02177701468	0.188663510483	1.59950831161	2.49039339785	26.578357932	-37.3387358902
48	1.29332743145	-1.24043066645	0.223804480165	1.37074765879	0.156529201257	1.02717366712	-0.438753927317	-0.291156068089	0.228853867122	0.102077930407	0.222802763815	0.598921222238	-0.272864084801	-0.403509252369	0.251040878315	0.572054430073	-0.00403967934207	-0.0641384991252	0.779227665203	0.186658960122	1.09945225697	5.64376718317	11.5548180242	-41.0791719978
49	1.80030672229	1.07196091255	-0.451904155368	1.95838444867	0.523156553507	0.620738322193	-0.224477718856	0.605424003971	0.946382865979	-0.141275423381	0.388179682717	0.911047776605	-0.182509367982	-0.516523012438	-0.149137278792	0.583059727542	0.0232411035617	-0.245235690472	0.854259319408	0.370188783304	1.33921493896	4.6057375627	13.6191057919	-54.9160531024
50	0.0551191260428	-0.0656801740202	-0.284598290428	2.69835020621	-0.125084195006	1.77089460767	0.0252224361333	0.227937112057	0.406655469142	-0.199879434476	0.0669356634941	0.860928991874	-0.485685967531	-0.805872745149	-0.0798927442607	0.736363979972	0.139821157849	-0.256936604677	0.957718184993	0.258037431943	1.53732784548	-3.71920145854	19.1628223112	-56.7265832502
51	1.35278674862	-0.152106153175	-0.0991892591902	1.65603911573	0.502682993765	2.63478621779	-0.0813288602738	0.162669830868	0.451429823795	-0.431065858654	0.292234799455	5.0309118339E-5	-0.217131667502	-0.202846808409	-0.204352146628	0.545061023772	-0.053991626213	-0.0597973276142	0.463998450807	0.231391288551	0.806902821052	30.5402440171	9.03749313118	-57.8209383304
52	1.47203558444	-0.846860322211	-0.550536826887	5.6389229588	3.17001265963	4.05670974513	-0.185819604141	0.167306419089	0.492477337238	-0.552277592131	0.308622526897	-0.335836312718	-0.437184440401	0.229258574172	-0.175511544926	0.510696351429	-0.050936733145	-0.0141460338958	0.530549177121	0.167827942874	0.657379510943	41.1753803315	8.55018018434	-61.7154196726
53	2.39427195979	-0.111241068947	0.61811781079	1.15328264731	0.45692259479	4.13551788517	0.0883219111237	0.537835981712	0.000442567714416	-0.761959889561	0.0865573209976	0.135908791347	0.439738691019	-0.0735504365807	-0.162104207932	1.15518261811	-0.191888214042	-0.144807389745	0.696896942958	0.125902181224	0.467432951375	30.4908756327	-17.6072839805	-80.9567947571
54	1.00763533584	0.0643194999953	-0.0491893771445	2.21644406746	1.19803784896	2.22685895762	-0.00140157604657	0.904397665646	0.0228387940575	-1.0915813999	0.0827123760768	0.433565705567	0.2453836454	-0.346332043686	-0.00806618931982	1.47929044599	-0.248041280216	-0.257794391952	0.955574918288	0.212059301421	0.627253196531	25.7217682181	-18.4329234838	-91.4821527346
55	9.76244184943	2.97971252226	-2.31041203013	4.29957730973	0.941468467758	1.34674320605	-0.0396634972878	1.2017968581	-0.17878425167	-0.922568145068	0.118615471515	0.64836088819	0.151634170203	-0.611143440331	-0.0481896550641	1.07772107111	-0.159308577683	-0.411218009061	1.06409163674	0.279511256942	0.953775195386	6.11951834547	-3.06912142198	-82.7657030052
56	0.920180993291	-0.697311704434	0.302466730898	1.04912926271	0.78641797684	2.35436158105	0.226675693461	0.39958612307	0.0267347315039	-1.02130839509	0.0774879725365	0.471474430926	0.117656104834	-0.543325273145	-0.206212733034	0.867333867963	-0.214919012919	-0.234958785442	0.838347844198	0.298421460988	0.754473006408	17.5316652751	-2.53255497836	-75.5540618745
57	1.16537768403	-0.304743149349	0.138439148189	1.58416026615	0.353530957956	1.51961192724	-0.200608051321	0.145199533472	0.206324044211	-0.796072635715	0.204269308747	0.897240137334	-0.00379910479689	-0.617014775618	0.012809329397	0.841647012365	-0.125849857877	-0.424248473581	0.942225258746	0.355372894002	1.08690079121	3.3221885331	4.29841518963	-72.3454542308

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 358 )	A	A	2 - 358	1 - 357
2	2	chain 'A' and (resid 359 through 446 )	A	A	359 - 446	358 - 445
3	3	chain 'A' and (resid 447 through 543 )	A	A	447 - 543	446 - 542
4	4	chain 'B' and (resid 2 through 30 )	B	E	2 - 30	1 - 29
5	5	chain 'B' and (resid 31 through 116 )	B	E	31 - 116	30 - 115
6	6	chain 'B' and (resid 117 through 149 )	B	E	117 - 149	116 - 148
7	7	chain 'B' and (resid 150 through 189 )	B	E	150 - 189	149 - 188
8	8	chain 'B' and (resid 190 through 246 )	B	E	190 - 246	189 - 245
9	9	chain 'B' and (resid 247 through 280 )	B	E	247 - 280	246 - 279
10	10	chain 'B' and (resid 281 through 337 )	B	E	281 - 337	280 - 336
11	11	chain 'B' and (resid 338 through 377 )	B	E	338 - 377	337 - 376
12	12	chain 'B' and (resid 378 through 434 )	B	E	378 - 434	377 - 433
13	13	chain 'B' and (resid 435 through 480 )	B	E	435 - 480	434 - 479
14	14	chain 'B' and (resid 481 through 511 )	B	E	481 - 511	480 - 510
15	15	chain 'B' and (resid 512 through 540 )	B	E	512 - 540	511 - 539
16	16	chain 'C' and (resid -2 through 189 )	C	I	-2 - 189	1 - 192
17	17	chain 'C' and (resid 190 through 337 )	C	I	190 - 337	193 - 340
18	18	chain 'C' and (resid 338 through 377 )	C	I	338 - 377	341 - 380
19	19	chain 'C' and (resid 378 through 434 )	C	I	378 - 434	381 - 437
20	20	chain 'C' and (resid 435 through 539 )	C	I	435 - 539	438 - 542
21	21	chain 'D' and (resid -1 through 189 )	D	M	-1 - 189	1 - 191
22	22	chain 'D' and (resid 190 through 488 )	D	M	190 - 488	192 - 490
23	23	chain 'D' and (resid 489 through 544 )	D	M	489 - 544	491 - 546
24	24	chain 'E' and (resid 2 through 166 )	E	P	2 - 166	1 - 165
25	25	chain 'E' and (resid 167 through 189 )	E	P	167 - 189	166 - 188
26	26	chain 'E' and (resid 190 through 295 )	E	P	190 - 295	189 - 294
27	27	chain 'E' and (resid 296 through 337 )	E	P	296 - 337	295 - 336
28	28	chain 'E' and (resid 338 through 398 )	E	P	338 - 398	337 - 397
29	29	chain 'E' and (resid 399 through 446 )	E	P	399 - 446	398 - 445
30	30	chain 'E' and (resid 447 through 501 )	E	P	447 - 501	446 - 500
31	31	chain 'E' and (resid 502 through 542 )	E	P	502 - 542	501 - 541
32	32	chain 'F' and (resid -2 through 166 )	F	S	-2 - 166	1 - 169
33	33	chain 'F' and (resid 167 through 219 )	F	S	167 - 219	170 - 222
34	34	chain 'F' and (resid 220 through 262 )	F	S	220 - 262	223 - 265
35	35	chain 'F' and (resid 263 through 295 )	F	S	263 - 295	266 - 298
36	36	chain 'F' and (resid 296 through 337 )	F	S	296 - 337	299 - 340
37	37	chain 'F' and (resid 338 through 377 )	F	S	338 - 377	341 - 380
38	38	chain 'F' and (resid 378 through 456 )	F	S	378 - 456	381 - 459
39	39	chain 'F' and (resid 457 through 488 )	F	S	457 - 488	460 - 491
40	40	chain 'F' and (resid 489 through 539 )	F	S	489 - 539	492 - 542
41	41	chain 'G' and (resid -1 through 49 )	G	W	-1 - 49	1 - 51
42	42	chain 'G' and (resid 50 through 166 )	G	W	50 - 166	52 - 168
43	43	chain 'G' and (resid 167 through 219 )	G	W	167 - 219	169 - 221
44	44	chain 'G' and (resid 220 through 262 )	G	W	220 - 262	222 - 264
45	45	chain 'G' and (resid 263 through 295 )	G	W	263 - 295	265 - 297
46	46	chain 'G' and (resid 296 through 337 )	G	W	296 - 337	298 - 339
47	47	chain 'G' and (resid 338 through 389 )	G	W	338 - 389	340 - 391
48	48	chain 'G' and (resid 390 through 429 )	G	W	390 - 429	392 - 431
49	49	chain 'G' and (resid 430 through 488 )	G	W	430 - 488	432 - 490
50	50	chain 'G' and (resid 489 through 538 )	G	W	489 - 538	491 - 540
51	51	chain 'H' and (resid 3 through 149 )	H	AA	3 - 149	1 - 147
52	52	chain 'H' and (resid 150 through 189 )	H	AA	150 - 189	148 - 187
53	53	chain 'H' and (resid 190 through 314 )	H	AA	190 - 314	188 - 312
54	54	chain 'H' and (resid 315 through 359 )	H	AA	315 - 359	313 - 357
55	55	chain 'H' and (resid 360 through 389 )	H	AA	360 - 389	358 - 387
56	56	chain 'H' and (resid 390 through 429 )	H	AA	390 - 429	388 - 427
57	57	chain 'H' and (resid 430 through 540 )	H	AA	430 - 540	428 - 538

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