PDB-8xte: Crystal structure of methyltransferase MpaG' in complex with SAH ...

ID or keywords:

Entry

Database: PDB / ID: 8xte

Title

Crystal structure of methyltransferase MpaG' in complex with SAH and FDHMP

Components

O-methyltransferase mpaG'

Keywords

BIOSYNTHETIC PROTEIN / methyltransferase / MpaG' / MPA biosynthesis

Function / homology

Function and homology information

mycophenolic acid biosynthetic process / polyketide synthase activity / terpenoid biosynthetic process / O-methyltransferase activity / Transferases; Transferring one-carbon groups; Methyltransferases / methyltransferase activity / methylation / cytosol
Similarity search - Function

Biological species

Penicillium brevicompactum (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.99 Å

Authors

You, C. / Pan, Y.J. / Li, S.Y. / Feng, Y.G.

Funding support

China, 1items

Citation

Journal: Protein Sci. / Year: 2024
Title: Structural basis for substrate flexibility of the O-methyltransferase MpaG' involved in mycophenolic acid biosynthesis.
Authors: You, C. / Pan, Y. / Liu, R. / Li, S. / Feng, Y.

History

Deposition	Jan 10, 2024	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Aug 28, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8xte.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb8xte.ent.gz		Display	PDB format
PDBx/mmJSON format	8xte.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8xte_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	8xte_full_validation.pdf.gz	3.1 MB	Display
Data in XML	8xte_validation.xml.gz	108.7 KB	Display
Data in CIF	8xte_validation.cif.gz	159.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xt/8xte ftp://data.pdbj.org/pub/pdb/validation_reports/xt/8xte	HTTPS FTP

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Related structure data

Related structure data	8xtfC 8xtgC 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

Deposited unit

A: O-methyltransferase mpaG'

B: O-methyltransferase mpaG'

C: O-methyltransferase mpaG'

D: O-methyltransferase mpaG'

E: O-methyltransferase mpaG'

F: O-methyltransferase mpaG'

hetero molecules

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

1

A: O-methyltransferase mpaG'

B: O-methyltransferase mpaG'

hetero molecules

defined by author&software
Evidence: gel filtration
88.9 kDa, 2 polymers

2

C: O-methyltransferase mpaG'

F: O-methyltransferase mpaG'

hetero molecules

defined by author&software
88.9 kDa, 2 polymers

3

D: O-methyltransferase mpaG'

E: O-methyltransferase mpaG'

hetero molecules

defined by author&software
88.9 kDa, 2 polymers

Unit cell

Length a, b, c (Å)	208.769, 208.769, 67.217
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	145
Space group name H-M	P3₂
Space group name Hall	P3₂

#1: Protein	O-methyltransferase mpaG' / Mycophenolic acid biosynthesis cluster protein G' Mass: 43693.082 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Penicillium brevicompactum (fungus) / Strain: NRRL 864 / Gene: mpaG' / Plasmid: pETM-11 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: A0A0B5L781, Transferases; Transferring one-carbon groups; Methyltransferases
#2: Chemical	ChemComp-SAH / S-ADENOSYL-L-HOMOCYSTEINE Type: L-peptide linking / Mass: 384.411 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₄H₂₀N₆O₅S
#3: Chemical	ChemComp-A1LWB / 4-farnesyl-3,5-dihydroxy-6-methylphthalide / 4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one Mass: 384.508 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂₄H₃₂O₄ / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2403 / Source method: isolated from a natural source / Formula: H₂O
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: 3.23 Å³/Da / Density % sol: 61.87 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion Details: 15% PEG3350, 0.1M Sodium cacodylate, pH 6.0 and 0.2 M sodium chloride

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.97853 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 8, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97853 Å / Relative weight: 1
Reflection	Resolution: 1.99→47.97 Å / Num. obs: 222904 / % possible obs: 99.8 % / Redundancy: 5.2 % / B_iso Wilson estimate: 20 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.159 / R_pim(I) all: 0.077 / R_rim(I) all: 0.177 / Χ²: 0.96 / Net I/σ(I): 8.1
Reflection shell	Resolution: 1.99→2.03 Å / % possible obs: 96.7 % / Redundancy: 5.1 % / R_merge(I) obs: 0.938 / Num. measured all: 54830 / Num. unique obs: 10735 / CC_1/2: 0.728 / R_pim(I) all: 0.456 / R_rim(I) all: 1.045 / Χ²: 0.98 / Net I/σ(I) obs: 1.9

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: AlphaFold

Resolution: 1.99→47.92 Å / Cross valid method: FREE R-VALUE / σ(F): 211.62 / Phase error: 22.2849
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2194	10903	4.89 %	RANDOM
R_work	0.1695	211966	-	-
obs	0.1715	222869	99.82 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 21.64 Å²

Refinement step

Cycle: LAST / Resolution: 1.99→47.92 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18318	0	324	2403	21045

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0038	19104
X-RAY DIFFRACTION	f_angle_d	0.7136	25985
X-RAY DIFFRACTION	f_chiral_restr	0.0447	2827
X-RAY DIFFRACTION	f_plane_restr	0.0059	3417
X-RAY DIFFRACTION	f_dihedral_angle_d	5.7602	2793

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 (%)
1.99-2.03	0.2746	511	0.222	10342	X-RAY DIFFRACTION	92.27
2.03-2.07	0.2717	576	0.2083	10500	X-RAY DIFFRACTION	94.78
2.07-2.11	0.2408	554	0.2079	10708	X-RAY DIFFRACTION	95.07
2.11-2.15	0.2579	562	0.1985	10533	X-RAY DIFFRACTION	94.89
2.15-2.19	0.2763	561	0.1969	10610	X-RAY DIFFRACTION	94.93
2.2-2.25	0.2235	572	0.186	10599	X-RAY DIFFRACTION	94.87
2.25-2.3	0.2364	594	0.1816	10567	X-RAY DIFFRACTION	94.64
2.3-2.36	0.2314	494	0.178	10657	X-RAY DIFFRACTION	95.55
2.36-2.43	0.2229	556	0.1804	10593	X-RAY DIFFRACTION	95
2.43-2.51	0.2224	480	0.1775	10660	X-RAY DIFFRACTION	95.67
2.51-2.6	0.248	592	0.1702	10590	X-RAY DIFFRACTION	94.68
2.6-2.71	0.2426	544	0.1673	10662	X-RAY DIFFRACTION	95.14
2.71-2.83	0.237	531	0.1693	10561	X-RAY DIFFRACTION	95.2
2.83-2.98	0.2154	580	0.1622	10576	X-RAY DIFFRACTION	94.78
2.98-3.17	0.219	522	0.1567	10671	X-RAY DIFFRACTION	95.33
3.17-3.41	0.2082	490	0.1514	10693	X-RAY DIFFRACTION	95.62
3.41-3.75	0.2078	555	0.1466	10593	X-RAY DIFFRACTION	95
3.75-4.3	0.1626	534	0.1365	10643	X-RAY DIFFRACTION	95.22
4.3-5.41	0.1872	568	0.1456	10582	X-RAY DIFFRACTION	94.9
5.41-47.92	0.2202	524	0.2047	10629	X-RAY DIFFRACTION	95.11

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	1.10706260947	-0.355631419249	-0.0461295593616	1.0278189348	-0.271843439235	1.22390702647	0.0467507097951	0.0595214128281	0.0189259562564	-0.0184924044858	-0.0531091089242	-0.0333124817979	-0.0415471109655	0.116986699822	0.00368322983381	0.155433757295	0.0117072705357	-0.0187483576655	0.207732831791	0.00210979452571	0.0856111436602	-16.9728918429	89.6437612017	-16.3600045387
2	1.43326006106	-0.202059367806	0.581453746165	0.705493911286	0.0843344072802	1.1187982271	0.00702037158754	-0.0616648766992	-0.0468277429052	0.0277895376369	-0.0234576367667	-0.015236199115	-0.0495588328045	-0.0356112705828	0.0147249868517	0.133586899154	-0.000240461536715	0.00469845771936	0.117563691011	0.0172271639051	0.0877370614289	-5.1536275485	77.9779321307	5.80086120232
3	5.56665594248	-1.3715779889	2.90224794227	4.50832309141	-3.45888631872	3.49622730339	-0.219916735355	0.263695968766	0.680960432239	-0.201468040058	-0.151510641103	-0.349800769593	-0.265009168591	0.235363548575	0.351920382084	0.460358833058	-0.0916125043715	-0.0059660048926	0.315478158313	0.0350290840255	0.191009879019	-11.6979903056	109.816852096	-19.209546171
4	3.5172322587	-1.25387310007	-0.347088710107	0.533657287942	-0.0326272763762	0.370245498097	0.0716815005624	0.132850739177	0.131163527475	-0.0563410062918	-0.0151781576546	-0.0336038861559	0.0391042924403	-0.0363450152003	-0.0583158732314	0.20043292299	0.0231175731711	0.00595379523785	0.176458213375	0.00975964528099	0.118132996301	-21.8606263045	90.9136372235	-8.53183813114
5	3.25165467056	-0.122322565552	0.292608713451	1.77743054416	-0.397837671571	4.44501598587	-0.084490273703	-0.153696135924	-0.00537929556466	0.448437038786	0.23110051472	0.135214207163	-0.696221532515	-0.403117346633	-0.114640423438	0.356198923797	0.178629772555	0.0206478308419	0.349909112708	-0.00205247816991	0.148316432364	-34.4031405704	102.343086193	5.74749728685
6	0.959408417462	-0.287005543197	0.107039419431	0.802408722496	-0.284277807338	1.19856206005	-0.0413337673648	-0.153309426685	0.0382926810944	0.210595130093	0.021785689116	0.0384780833924	-0.0404109233918	-0.104834285747	0.00544215827772	0.177265886849	0.0298052717051	-0.00631005094386	0.154594654726	0.016220919414	0.0867799564758	-29.3431231756	95.3981617391	-7.17515279229
7	3.81189341369	-2.37043627731	-0.0379336815986	2.02065036196	-0.110936597685	0.185102350009	0.16744700608	0.0950299885282	-0.686128561336	-0.299454703214	-0.093083593249	0.439594249412	0.0104381164254	-0.100968785267	-0.0530530518256	0.195700384322	0.000982662814031	-0.0531055677895	0.227042524426	-0.0238594708101	0.208161259924	-39.7584677267	86.7402492255	-24.6264921346
8	0.788433327468	-0.672348329167	0.306516261051	2.73777445675	-1.60069276799	1.55595981674	0.000148592702198	-0.106677160851	0.0532886426817	-0.0234352786142	5.40579661855E-6	-0.0178537803648	-0.0107127348786	0.0222159695226	0.00342549051073	0.160349798689	-0.00151237829644	0.0203029709063	0.1431787679	-0.00780089785462	0.124325326793	-40.7412188786	115.246169231	-31.3690243332
9	1.59156754062	2.43462266755	-0.756798635936	6.62646060981	-2.40388768485	2.2749560089	0.140795448975	-0.119433130241	0.106425335554	0.50630003094	0.00810438603933	0.572935506255	-0.297569728259	-0.310367232984	-0.0989388463773	0.169449041408	0.00537766814032	0.0374450289688	0.187889706339	0.00455672320953	0.168207190156	-52.050763869	109.604828636	-26.2644658223
10	1.04331812661	-0.174361762842	-0.401713828222	2.96918376695	-0.369334538939	0.245618749871	0.0294612657513	0.152560608864	-0.0498537082608	-0.230090194444	0.016052123441	0.287441671247	0.223252843802	0.0587951748482	-0.0523233319836	0.165104780877	-0.00187977695782	-0.0286399976088	0.145244828316	-0.00554451139714	0.0888225902199	-45.2221690736	103.694516105	-37.5230584083
11	3.85725451737	-1.71995738696	2.79403179471	3.48053225837	-0.431310691029	3.40373580383	0.0915878213348	0.271705713998	0.0374302233659	-0.0531320318238	-0.0457596594428	-0.00129715735278	0.155334234098	0.30513082702	-0.0296488976165	0.140911728659	-0.0206449902479	0.0339278894508	0.198025578953	0.0146756145566	0.0478237385983	-36.1828418719	103.636899176	-40.5799366453
12	1.17853978113	-0.176579127469	0.154614205378	3.40916402371	-0.997812614214	1.14962555117	-0.0079116924557	0.117423436865	0.0570182891626	-0.0922992426914	-0.0517951212346	-0.116129407035	0.0201791924867	0.186627916802	0.048301316218	0.141280347487	0.0231906022414	0.0119953345138	0.175013890349	-0.00201888903296	0.0899927437542	-31.0367390596	102.089873535	-37.099212259
13	0.623601706301	0.103616215559	-0.140735307248	0.683468714699	-0.170592967285	0.534606232895	-0.0172337053678	-0.0660798851813	-0.0245462336611	0.0615093354696	-0.0293190474963	-0.0506693935903	0.0818060188734	0.114224769335	0.0431761574432	0.280105967198	-0.0499872349119	0.0135794206053	0.185261167775	0.00968897579087	0.0828726506381	-15.0046425678	28.9912917437	29.0545014307
14	1.86630716505	2.44057961528	1.42369431642	4.2797752984	1.81196012602	1.10946197357	-0.290191767378	0.306619709504	0.296151019342	-0.477940299451	0.0736319354445	0.279801147712	0.00274291995861	0.0732585025634	0.182714273191	0.307037116055	-0.0453354217882	-0.0178928252563	0.203170497462	0.0477703309742	0.235380650393	-30.6057993916	43.8287513594	8.03252098056
15	1.34157651731	-0.0946448372641	-0.583624620665	0.426673574349	-0.0407894329413	0.786058913247	0.0461427200413	-0.0528159827189	0.0255371019184	-0.00998904917376	-0.00740539329689	-0.00995150590784	0.0921398852867	0.0841095828271	-0.039483848223	0.211707685862	-0.00553788244453	-0.00705208300937	0.0963311063241	0.000731041608976	0.0653948326828	-2.69812702498	46.3301729214	5.59150531825
16	1.49632430553	-0.0857781154189	-0.660359015708	0.346354034837	-0.146310398498	1.27802154362	-0.0479406206376	-0.0141555377788	-0.0817438124151	-0.0582695977953	0.0262436209002	0.0021599363031	0.231509146876	-0.0666621775504	0.0233157875939	0.314841527737	-0.0498694223706	-0.018053047047	0.125854366321	-0.00657729015742	0.0856269335165	-11.4046999535	33.0429143687	0.478237412644
17	2.61408332392	-1.830175589	-1.10744152661	6.60448972351	2.69919206876	1.76995026601	-0.280265313417	-0.0775798785844	-0.12291250308	0.533676396977	0.0336334738268	0.567096895787	0.22777852418	-0.348452954484	0.20509991763	0.208262083073	-0.0414008564648	0.0537484330293	0.345818654542	-0.0513811239861	0.203089718615	-89.1425364116	65.1092772093	21.622487045
18	0.284392593789	-0.056887422372	0.0581743560506	1.25041515757	0.0428138131673	0.960992878013	-0.0142002189197	0.00284889978468	0.01064296593	0.0380279017174	0.071260428075	0.0220130788809	0.0756713703207	-0.104727108236	-0.0560622904609	0.240962733814	-0.0239207011777	0.029896206127	0.199028243923	-0.0172472551638	0.0680664613261	-67.7748498331	64.3822196831	11.1264835613
19	0.779835156352	-0.0810736621045	-0.86243466032	1.23802370245	0.119472221602	3.79151920654	0.0920426305625	0.101078094873	0.0292081359032	-0.323122105749	-0.103148471822	0.0835639056007	-0.322435731875	-0.125700846767	0.0163900859257	0.362504221028	-0.0176624114138	-0.00452252673129	0.184806494052	-0.000435246614508	0.0642685398417	-70.5858942785	76.9580226867	-2.5080048343
20	0.972378784021	-0.366952162328	0.233907570305	0.948832374516	0.211935451775	1.43707660933	-0.0638297761248	0.110677185059	0.0069686734565	-0.155478265194	-0.01664547898	0.0731946447114	-0.114012390799	-0.138842128492	0.065841967411	0.25502228823	-0.0355842438289	0.0093716680781	0.198504280774	-0.00572567697551	0.0701148964046	-71.862610974	77.828536177	8.06152958843
21	1.43852409437	0.192288945734	0.397431459906	3.90392669984	-2.06843474974	2.16733544514	0.0992928977669	-0.111031967224	0.0794422629556	0.290050204546	-0.122888966504	-0.21283068229	0.130638191049	-0.12211529679	0.0282289948767	0.188830045627	-0.0385912374379	-0.0290465087668	0.172524050387	-0.0341739175859	0.130242661782	-53.7194089219	68.9430686087	29.3422137579
22	1.30232749249	-0.689004524903	-0.717901487851	0.919260656291	0.654305043402	1.30915816608	0.0365415462068	0.103866028628	-0.0103647194787	-0.0677128098328	-0.0312277433661	0.0328426800351	-0.0165973506883	-0.220405147784	0.00777545714153	0.132705744112	-0.0453585095085	-0.00725114127492	0.1508279519	0.000302314846812	0.069102978168	-72.7114773258	90.2653583944	30.396447816
23	3.45161252754	-0.760129155528	-1.52260499853	0.40551844533	0.521702821913	1.22817014632	0.25069491048	0.277713150858	0.329519634307	-0.174085635839	-0.0366586865564	-0.0745319277092	-0.256943462703	-0.162128699914	-0.162694667396	0.175688110766	-0.0112696346069	0.0107836367392	0.170920899923	0.0396116309328	0.113775994705	-69.4344664724	99.7476204171	28.9224861419
24	1.22998819291	-0.451805019576	-0.271927344536	1.60634184788	0.941277918428	1.31185056377	-0.0341885823686	-0.0971797913383	-0.00369795538065	0.064532200479	0.0245164263066	-0.0567547732888	0.0375740544616	0.00625563185349	0.00902535252225	0.132132113838	-0.027656948714	-0.000692567572036	0.146936371435	0.0130743742906	0.0566855072334	-68.5067346017	89.5341509818	42.5828888224
25	0.785583717957	-0.852170188718	-0.521364392528	1.65764390372	2.14379393511	3.99244610739	0.0204394221303	-0.0337641802807	-0.0918898255157	0.161497107421	0.0137697313699	0.0576728295607	0.255516084311	-0.241231261401	-0.0384246916934	0.253815853552	-0.036763768944	0.00360115471837	0.158371775908	0.0273718393154	0.0910235893421	-70.1890560953	72.7278557051	37.4499172363
26	1.52737482604	0.903739356292	0.808228995868	1.44926104298	0.755503834085	0.560494382915	0.0512798525349	-0.1998403229	-0.0451432696842	0.0975503283549	-0.124625411017	0.0356531473881	0.194925623521	-0.345508847555	0.0776264239338	0.208716980639	-0.0452365285889	0.0240840337453	0.241667978125	0.0278249061283	0.0869770457512	-79.1679164526	82.756278735	42.4313779851
27	3.07074200583	-0.625549941346	-0.0813056214187	5.68365809235	2.48427129154	2.77170478827	-0.284895558826	0.0923973772724	-0.267834720349	-0.393835810271	0.0504420530795	0.385658109415	-0.130278361837	-0.232360905211	0.225680496988	0.252698442086	-0.0507815677675	-0.00568824836193	0.399131319503	-0.0804091494823	0.19152359738	-88.4233135073	59.9578125331	10.6894498788
28	0.41382090152	-0.161081554439	-0.185751826956	1.24684147583	0.0999692017716	0.921351306814	-0.0203404356729	-0.0538374011994	-0.0239293266954	0.112216400813	0.0116689282717	-0.0904469488125	0.123564318304	-0.0046596908533	0.0101249660167	0.200830792547	-0.0494126870728	-0.0265879883626	0.159153804806	-0.0131413201632	0.0816885992736	-64.0207689523	59.3831056727	21.1115422642
29	1.57487593661	1.1078911325	0.838940614442	1.89842346965	0.935600582908	1.22869205827	0.0229111007049	-0.0558445583031	-0.107398001361	0.109917474507	0.0306049279622	-0.134934959524	0.161490105611	-0.0116202257571	-0.0580591495818	0.180041992202	-0.0201419374288	0.00139236559899	0.142497264367	0.00936393997151	0.0697206770462	-63.6061815207	37.8926165319	2.48258899571
30	0.357027451246	-0.0444932940842	-0.21779125554	1.12437061294	0.505405598891	1.08337797044	0.00038696244036	0.0358548032079	0.00172554582605	-0.0648593608538	-0.025868079073	-0.0387781407041	-0.100226109822	-0.0618606389428	0.0313117867133	0.224927597618	-0.0413481659358	0.00805483077674	0.179397650695	0.00168429401935	0.0902456222388	-66.1341465797	48.4112253561	-8.39924250861
31	3.76988755296	1.76098035441	-1.7537723114	4.63786973197	-2.46016723324	2.36335938135	0.172218522802	-0.275621746223	-0.453240542397	0.265602754709	-0.436116158204	-0.382552868633	0.376478264426	0.261659284078	0.237561262173	0.428158989272	0.012725946448	0.0163882782327	0.233124536435	0.0597782196784	0.200897744395	-11.8504633705	10.8079993896	29.0293542101
32	0.192707136283	-0.00895512398175	-0.0327799719335	0.0774058500319	-0.109931677041	0.609935136331	0.0546562600363	-0.000741833654595	-0.00655585569665	-0.0158336338715	-0.050869306712	-0.00563720729973	0.0773792481255	-0.0288619377394	-0.0297016752575	0.348441578562	-0.102049287483	-0.0202196064889	0.172627969982	0.0373820681836	-0.0464897313413	-21.8960917731	29.6592560675	18.4724770168
33	0.476465064942	0.104428308822	0.122494677422	0.466225593872	-0.158875109897	1.24934560389	-0.0489531048926	0.0918622113936	-0.0561917924366	-0.0944029702107	0.0419504863346	0.0167897425211	0.114179078967	-0.100451730577	0.00912610082401	0.309687909613	-0.0951586768664	-0.0106638153912	0.206370279592	0.00214589374818	0.0994397325421	-31.4291766027	20.1322790177	9.90764241532
34	3.3117413451	1.70224820498	1.75275813596	1.88010603819	1.55844657311	1.36744545288	0.0152488112172	-0.329376527657	0.36755447749	0.155499219797	-0.101302307497	0.354762411387	0.0624698738914	0.00586833172006	0.0872737639405	0.288814934721	-0.0546414673879	0.0443966343604	0.188383158559	-0.0157508998119	0.158291691146	-32.9311681869	39.4870601632	36.6631408498
35	0.304756017317	0.077685030457	-0.0293538831594	1.98780361866	-1.01871438053	1.03975459996	-0.00644543205594	0.0201452566488	-0.00889709066097	-0.143739948962	0.0451241832296	0.035439141768	0.0778957061088	-0.0617156195042	-0.0319795339686	0.206913430798	-0.0522605424853	0.00268382622006	0.161994795753	-0.00816729175186	0.079665388586	-41.8597362826	12.4174196424	37.7543787938
36	0.756123917188	-0.854864522702	0.195215031162	3.16363353092	-1.05094383125	1.36120742981	0.0495233542	0.0269373881987	-0.053205321146	-0.35501217865	0.0611788475404	0.436386390127	0.1740761725	-0.242068549414	-0.0876765192843	0.230676110272	-0.0779418338187	-0.0371184092857	0.201487523162	0.0210250556872	0.139588968714	-51.7039159375	10.4870811698	36.3118875514
37	1.05119180868	-0.333862082374	-0.750773548338	0.679480470573	-0.186719344868	1.38557194284	-0.0189334626854	0.0142559254703	0.127946931476	0.114129022243	0.0599864647867	0.0350836728525	-0.0921835881717	-0.121361225862	-0.0282650452468	0.25196143773	-0.0400881654146	0.000620771714055	0.152520011606	-0.0104876909131	0.0922403463495	-43.3683190547	16.4478947246	49.92961615
38	0.700196902511	0.299097289266	-1.01708553079	1.25129577075	-0.946612659335	2.90425537905	0.0896796977832	-0.138614548	0.121097730859	0.00566340132662	0.00984953697752	-0.00825975487605	-0.03035815202	0.270352546771	-0.084322726673	0.259717414004	-0.0821086260514	-0.0203863205112	0.213882014653	-0.0104800922242	0.0894812319273	-28.1578913529	23.3388034448	45.0695140611
39	1.87846837426	-0.164100523217	-0.907695697006	1.75345911503	-0.21816997489	1.2271882136	0.0265157181731	-0.233621954299	0.00468248947793	0.0671669190082	-0.126056750176	0.01017101935	-0.0628774664985	0.411531005772	0.0876347033146	0.215491473133	-0.0774567721923	-0.0155578537175	0.171361711977	0.00579205140817	0.0881955500423	-31.9099821163	10.3202021122	49.5763044489

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 4 through 181 )	A	A	4 - 181	1 - 178
2	2	chain 'A' and (resid 182 through 398 )	A	A	182 - 398	179 - 395
3	3	chain 'B' and (resid 4 through 42 )	B	D	4 - 42	1 - 39
4	4	chain 'B' and (resid 43 through 69 )	B	D	43 - 69	40 - 66
5	5	chain 'B' and (resid 70 through 95 )	B	D	70 - 95	67 - 92
6	6	chain 'B' and (resid 96 through 157 )	B	D	96 - 157	93 - 154
7	7	chain 'B' and (resid 158 through 201 )	B	D	158 - 201	155 - 198
8	8	chain 'B' and (resid 202 through 253 )	B	D	202 - 253	199 - 250
9	9	chain 'B' and (resid 254 through 284 )	B	D	254 - 284	251 - 281
10	10	chain 'B' and (resid 285 through 309 )	B	D	285 - 309	282 - 306
11	11	chain 'B' and (resid 310 through 344 )	B	D	310 - 344	307 - 341
12	12	chain 'B' and (resid 345 through 398 )	B	D	345 - 398	342 - 395
13	13	chain 'C' and (resid 4 through 157 )	C	G	4 - 157	1 - 154
14	14	chain 'C' and (resid 158 through 181 )	C	G	158 - 181	155 - 178
15	15	chain 'C' and (resid 182 through 336 )	C	G	182 - 336	179 - 333
16	16	chain 'C' and (resid 337 through 398 )	C	G	337 - 398	334 - 395
17	17	chain 'D' and (resid 4 through 42 )	D	J	4 - 42	1 - 39
18	18	chain 'D' and (resid 43 through 69 )	D	J	43 - 69	40 - 66
19	19	chain 'D' and (resid 70 through 108 )	D	J	70 - 108	67 - 105
20	20	chain 'D' and (resid 109 through 143 )	D	J	109 - 143	106 - 140
21	21	chain 'D' and (resid 144 through 181 )	D	J	144 - 181	141 - 178
22	22	chain 'D' and (resid 182 through 252 )	D	J	182 - 252	179 - 249
23	23	chain 'D' and (resid 253 through 284 )	D	J	253 - 284	250 - 281
24	24	chain 'D' and (resid 285 through 336 )	D	J	285 - 336	282 - 333
25	25	chain 'D' and (resid 337 through 374 )	D	J	337 - 374	334 - 371
26	26	chain 'D' and (resid 375 through 398 )	D	J	375 - 398	372 - 395
27	27	chain 'E' and (resid 4 through 42 )	E	M	4 - 42	1 - 39
28	28	chain 'E' and (resid 43 through 181 )	E	M	43 - 181	40 - 178
29	29	chain 'E' and (resid 182 through 284 )	E	M	182 - 284	179 - 281
30	30	chain 'E' and (resid 285 through 398 )	E	M	285 - 398	282 - 395
31	31	chain 'F' and (resid 4 through 42 )	F	P	4 - 42	1 - 39
32	32	chain 'F' and (resid 43 through 69 )	F	P	43 - 69	40 - 66
33	33	chain 'F' and (resid 70 through 143 )	F	P	70 - 143	67 - 140
34	34	chain 'F' and (resid 144 through 181 )	F	P	144 - 181	141 - 178
35	35	chain 'F' and (resid 182 through 252 )	F	P	182 - 252	179 - 249
36	36	chain 'F' and (resid 253 through 284 )	F	P	253 - 284	250 - 281
37	37	chain 'F' and (resid 285 through 336 )	F	P	285 - 336	282 - 333
38	38	chain 'F' and (resid 337 through 375 )	F	P	337 - 375	334 - 372
39	39	chain 'F' and (resid 376 through 398 )	F	P	376 - 398	373 - 395

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