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- PDB-6qlv: Crystal structure of W200H UbiX in complex with a geranyl-FMN N5 ... -

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Open data

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Basic information

Entry

Database: PDB / ID: 6qlv

Title

Crystal structure of W200H UbiX in complex with a geranyl-FMN N5 adduct

Components

Flavin prenyltransferase UbiX

Keywords

TRANSFERASE / UbiX Prenyltransferase Flavin binding

Function / homology

Function and homology information

flavin prenyltransferase /

flavin prenyltransferase activity /

lyase activity
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.391 Å

Authors

Marshall, S.A. / Leys, D.

Funding support

United Kingdom, 2items

Citation

Journal: Nat Commun / Year: 2019
Title: The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry.
Authors: Marshall, S.A. / Payne, K.A.P. / Fisher, K. / White, M.D. / Ni Cheallaigh, A. / Balaikaite, A. / Rigby, S.E.J. / Leys, D.

History

Deposition	Feb 1, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 5, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jun 12, 2019	Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Aug 21, 2019	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.3	Jan 24, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

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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	6qlv.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb6qlv.ent.gz	752.3 KB	Display	PDB format
PDBx/mmJSON format	6qlv.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/ql/6qlv ftp://data.pdbj.org/pub/pdb/validation_reports/ql/6qlv	HTTPS FTP

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Related structure data

Related structure data	6qlgC 6qlhC 6qliC 6qljC 6qlkC 6qllC 4zafS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6qlj-1 6qlk-1 6qli-1 4zan-1 6qll-1 4zag-1 4zav-1 4zax-1 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

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Assembly

Deposited unit

A: Flavin prenyltransferase UbiX

B: Flavin prenyltransferase UbiX

C: Flavin prenyltransferase UbiX

D: Flavin prenyltransferase UbiX

E: Flavin prenyltransferase UbiX

F: Flavin prenyltransferase UbiX

G: Flavin prenyltransferase UbiX

H: Flavin prenyltransferase UbiX

I: Flavin prenyltransferase UbiX

J: Flavin prenyltransferase UbiX

K: Flavin prenyltransferase UbiX

L: Flavin prenyltransferase UbiX

hetero molecules

306 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Idetical with deposited unit
defined by software

Unit cell

Length a, b, c (Å)	161.533, 164.931, 102.527
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P2₁2₁2
Space group name Hall	P22ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x+1/2,y+1/2,-z #4: -x,-y,z

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Components

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Flavin prenyltransferase UbiX Mass: 24748.256 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) Gene: ubiX, C0044_29760, C8257_05245, CAZ10_26235, CGU42_07325, DT376_15100, DZ940_19110, DZ962_23875, NCTC13719_00955, PAERUG_E15_London_28_01_14_05236, PAMH19_1010, RW109_RW109_01660 Production host: Escherichia coli (E. coli) / References: UniProt: A0A072ZCW8, flavin prenyltransferase

#1: Protein

Flavin prenyltransferase UbiX

Mass: 24748.256 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas aeruginosa (bacteria)
Gene: ubiX, C0044_29760, C8257_05245, CAZ10_26235, CGU42_07325, DT376_15100, DZ940_19110, DZ962_23875, NCTC13719_00955, PAERUG_E15_London_28_01_14_05236, PAMH19_1010, RW109_RW109_01660
Production host:

Escherichia coli (E. coli) / References: UniProt: A0A072ZCW8,

flavin prenyltransferase

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Non-polymers , 7 types, 917 molecules

#2: Chemical	ChemComp-HZZ / [(2~{Z})-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate / [(2Z)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate / (Z)-3,7-Dimethylocta-2,6-dien-1-yl dihydrogen phosphate / Geranyl monophosphate Mass: 234.229 Da / Num. of mol.: 9 Source method: isolated from a genetically manipulated source Formula: C₁₀H₁₉O₄P
#3: Chemical	ChemComp-FMN / FLAVIN MONONUCLEOTIDE / RIBOFLAVIN MONOPHOSPHATE / Flavin mononucleotide Mass: 456.344 Da / Num. of mol.: 9 Source method: isolated from a genetically manipulated source Formula: C₁₇H₂₁N₄O₉P
#4: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 7 Source method: isolated from a genetically manipulated source Formula: C₂H₃O₂
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 7 Source method: isolated from a genetically manipulated source Formula: Na
#6: Chemical	ChemComp-HJN / [(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate Mass: 594.594 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Formula: C₂₇H₃₉N₄O₉P
#7: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: PO₄
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 879 / Source method: isolated from a natural source / Formula: H₂O

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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: 2.75 Å³/Da / Density % sol: 55.33 %
Crystal grow	Temperature: 294 K / Method: vapor diffusion, sitting drop Details: PGA screen (Molecular Dimensions) C3 0.1 M ammonium sulphate, 0.3 M sodium formate, 0.1 M sodium acetate, pH 5.0, 3 % (w/v) gamma polyglutamic acid (Na+ form, LM), 20% MPD

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.987 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 3, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.987 Å / Relative weight: 1
Reflection	Resolution: 2.391→115.4 Å / Num. obs: 108714 / % possible obs: 99.98 % / Redundancy: 2 % / B_iso Wilson estimate: 26.01 Å² / CC_1/2: 0.992 / R_merge(I) obs: 0.08033 / Net I/σ(I): 7.02
Reflection shell	Resolution: 2.391→2.476 Å

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Processing

Software

Name	Version	Classification
PHENIX	1.14_3260	refinement
DIALS		data reduction
DIALS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4ZAF

4zaf

Resolution: 2.391→115.4 Å / SU ML: 0.2569 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.8533

	R_factor	Num. reflection	% reflection
R_free	0.2202	2016	1.85 %
R_work	0.1779	-	-
obs	0.1786	108693	99.98 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 33.54 Å²

Refinement step

Cycle: LAST / Resolution: 2.391→115.4 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17232	0	587	879	18698

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0018	18243
X-RAY DIFFRACTION	f_angle_d	0.471	24964
X-RAY DIFFRACTION	f_chiral_restr	0.0389	2893
X-RAY DIFFRACTION	f_plane_restr	0.0044	3254
X-RAY DIFFRACTION	f_dihedral_angle_d	3.0665	15153

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 (%)
2.39-2.45	0.2937	146	0.2509	7541	X-RAY DIFFRACTION	99.99
2.45-2.52	0.2747	141	0.2286	7500	X-RAY DIFFRACTION	99.96
2.52-2.59	0.2647	140	0.2255	7529	X-RAY DIFFRACTION	99.99
2.59-2.67	0.2589	146	0.2163	7528	X-RAY DIFFRACTION	99.97
2.67-2.77	0.2598	142	0.2077	7591	X-RAY DIFFRACTION	99.97
2.77-2.88	0.3031	137	0.2089	7545	X-RAY DIFFRACTION	99.97
2.88-3.01	0.2473	144	0.2007	7569	X-RAY DIFFRACTION	100
3.01-3.17	0.2478	145	0.1948	7588	X-RAY DIFFRACTION	99.99
3.17-3.37	0.2482	144	0.1841	7600	X-RAY DIFFRACTION	100
3.37-3.63	0.2068	144	0.1683	7611	X-RAY DIFFRACTION	99.97
3.63-4	0.1809	145	0.1523	7630	X-RAY DIFFRACTION	99.97
4-4.57	0.1825	140	0.1347	7685	X-RAY DIFFRACTION	100
4.57-5.76	0.1744	149	0.147	7748	X-RAY DIFFRACTION	99.97
5.76-115.54	0.1911	153	0.1631	8012	X-RAY DIFFRACTION	99.93

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	4.49438604102	-0.463372254496	0.00760310630411	6.30459210997	3.26476994908	8.67123402016	0.188853264794	-0.122017727976	0.0781509424437	0.410341205991	0.585366906505	-0.11588831605	-0.11217734954	0.209138109584	-0.65914805076	0.168745080777	-0.023413907766	0.0196030209787	0.160040393973	0.0856075856991	0.277247841579	-29.8817201169	77.0444662687	-29.8105796496
2	8.0324616096	7.41942996924	6.3893728668	6.83034919559	5.86010129597	5.9852183426	-0.351860113622	0.258976157223	0.549957823194	-0.394038642623	0.198854378873	0.706619484625	-0.734348144652	-0.394365318737	0.519200682735	0.197157002641	-0.0180022827732	-0.0807174209854	0.22170299351	0.0858437478007	0.359701070443	-36.1854637865	82.7716083559	-33.481301712
3	6.49947949514	-4.08485721971	-5.12089998196	7.55291797669	6.48364690043	7.2013778976	0.184679651315	-0.380099720691	0.445041161295	0.206712084613	0.295445075456	-0.427659911078	-0.0683537491053	-0.360664770644	-0.366972950292	0.287720003856	-0.00345662914462	-0.122152660773	0.299800658437	0.0268525427857	0.229658186292	-27.4197539491	82.0506038451	-29.5854977398
4	5.36516688406	2.13623394291	-1.02830476502	4.58215263856	2.50621372781	5.48574958311	-0.396608411061	0.0131301485479	-0.328469791344	-0.557050458946	0.25211043841	0.291434562805	-0.309701280976	-0.0858108246919	0.13973049664	0.276411666837	-0.102351121285	-0.0282185583893	0.336631865737	0.0310603155677	0.172319162208	-29.7468479049	79.4930876789	-46.450074963
5	1.33664799811	0.397083911865	-1.21006488745	2.05833341928	2.35554017324	6.51104624137	-0.16817364584	-0.0485006872685	0.383549988342	-0.319498045986	0.155944817582	-0.396847917767	-0.327102121925	0.313570559999	0.0883872996819	0.265184699852	-0.065945392898	-0.0328565373878	0.258839334475	0.0757143824846	0.346394852123	-25.0150807463	88.5536990754	-35.5522002226
6	2.05030619256	-0.843564440199	1.29554005684	7.91613570221	-3.43891771498	2.38252240021	0.0262602407969	-0.168382687911	0.272457663172	0.165325918585	-0.375420023283	-0.812979436771	-0.1395921948	0.0909836404845	0.185426570641	0.19781061339	-0.0490215430608	-0.0307812134333	0.389806361631	0.0253938286018	0.343549368425	-16.8037711093	74.9573535141	-29.3261424612
7	0.780407164157	-0.621360207702	0.895691753363	1.52074390808	0.171551377235	1.69698249853	-0.0721348538773	0.0882498340645	0.0486501441349	-0.0921675127957	0.0377979623379	-0.279633072562	0.039953897095	0.190543543784	0.0060816605166	0.146948889064	-0.0154386186679	0.0118008736485	0.288207478334	0.0362871722877	0.260579305023	-24.7499788773	66.5236374331	-32.3985692642
8	0.334864838785	-0.184029044734	-0.0951843284784	2.58369530635	0.831878143273	2.43574605477	-0.0798206396423	-0.00942043622573	-0.117202442105	-0.0912194338024	0.177854977817	-0.110716786737	-0.264731053798	0.311769920406	-0.160811451339	0.105736477877	0.0122646217607	0.00516021228659	0.281907224428	0.0541649604991	0.16382150673	-33.3441741424	65.6637332022	-31.2222123543
9	1.45762469107	0.700588760035	1.81146140663	0.668588474518	2.14396686166	7.30589721122	-0.111676854719	-0.130929413488	-0.021447806027	0.117553572405	-0.0478815625384	-0.157682556606	0.307740737822	-0.092213759618	0.0053957254578	0.126049857054	-0.00359858759442	0.0192384177284	0.288450401004	0.0493081992322	0.249487380125	-33.8630691557	56.6969581955	-31.8286196655
10	1.08438308563	0.368652125927	0.757034921574	1.82778283207	-1.49535026768	4.60854753169	-0.0429879389187	0.309671892549	0.399535172129	-0.0460990054069	-0.0292168445883	0.211219171085	-0.289923349373	-0.313188003792	0.103196448335	0.158748018394	-0.0267565704902	-0.0434720662332	0.18919240305	-0.00371890119616	0.292222895489	-46.3619157306	71.9220356445	-31.3835669198
11	7.53752683275	-0.768465983064	4.92318072107	2.58973044605	0.452681568113	4.55385742864	-0.116253691651	-0.8253322857	0.442429224205	-0.0077436388029	0.0465964973612	0.663886038691	-0.341586803129	-0.893561833374	0.0838296493344	0.197993261926	0.0485030760505	0.00747197014289	0.210775169203	0.000136409855376	0.326699375205	-42.4874737553	78.1905653886	-28.8447896119
12	1.95604314769	2.63819960075	-2.15187703123	5.52287092019	-1.82661214197	7.05591813554	0.0820677257903	0.180037814906	-0.314791287479	-0.415272280655	-0.0455672685535	-0.591830503944	0.0270164562217	0.704445321826	0.106976179398	0.197936641171	0.0933855289142	-0.0644455611575	0.365827924794	0.00251447046338	0.410484533839	-2.41492018209	27.2518565492	-13.0031741153
13	3.22865384652	0.140719622843	-0.352107295803	0.777310757431	0.222698139826	1.31905780288	0.238392011508	0.00872428970287	-0.814901425903	0.382428064788	0.139895807128	-0.177487213591	0.52352922398	0.346092684322	-0.0115256754261	-0.290885638857	0.128033933994	-0.344484809698	0.394393813273	-0.0266899332069	0.516426946898	-2.20519828686	18.3954577052	-10.0249028178
14	6.60780195556	0.410713516329	-1.31394400125	2.53043162746	-1.56225012781	4.93007633181	-0.049768293989	-0.209263965788	-0.0931029431094	0.202530436395	0.135388952541	-0.149337127884	0.00815507029972	-0.0219830517542	-0.0172709224425	0.174001805553	0.0670474940863	-0.0888159123127	0.331261022765	-0.0341560502956	0.269292028573	-3.95434197868	24.2305708087	-2.10313880736
15	4.41178298995	-2.03690629518	1.16207331469	2.34955710459	-0.830454620397	1.08472009327	-0.151976462665	-0.163719104284	0.0172237297745	0.261913242685	0.0512619835224	-0.400617782001	-0.139035422439	0.076145020658	0.0792957784628	0.195557977904	0.0331270873088	-0.0797315536771	0.332405195474	-0.0165593631659	0.321016262037	0.766238179059	30.8345116889	-5.63840944113
16	1.70121787703	0.227773176498	-0.761316715869	2.90500762166	0.180070303865	1.27814168183	-0.0193627131841	0.0312271841299	0.146198586034	0.216644898027	0.186917365876	-0.15613945525	-0.0625202427477	-0.054702232016	-0.137965812722	0.133906587927	0.0288932363772	-0.0596679660909	0.291880773424	0.0328095609469	0.238932435353	-13.4784165596	34.498206939	-12.2614940171
17	4.30587428867	2.97881470647	-4.08948917329	2.51451686152	-2.01742891551	5.27463686506	-0.0712716232654	-0.00238586043993	0.307123313708	-0.0888839113475	0.0333683736314	0.00866329030478	-0.0786135759668	-0.0438290084767	-0.0579566668373	0.123361277419	0.0407312702277	-0.0280392502331	0.254853649775	0.0275071429694	0.245256272645	-22.4197815041	33.0746182465	-17.6095615366
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54	1.07006165596	-0.358861160849	-0.167151542632	0.418911981164	-0.0413838742994	1.73099915083	-0.0125417566347	0.201326245764	-0.0567305454094	-0.0331461967267	0.0789881596702	-0.0238072412992	0.0786388777599	0.0811445779024	-0.0643580584069	0.118538244203	0.00194966019243	-0.0218709065028	0.276073576563	-0.0490790279531	0.259723956624	-40.6397579569	27.2116511215	-41.9282538284
55	0.920576754402	2.07246745285	-1.69876956236	4.64898450017	-4.03304601722	4.78586726885	-0.0612287943002	-0.0361398800882	0.107377802683	-0.18756661664	0.00280057536117	0.133171808297	0.0341095361379	0.502981166776	0.209398827392	0.119411625705	0.0201855901735	-0.00369023615426	0.286398790123	-0.00677095886169	0.211674955026	-41.7459134413	32.195216265	-32.5264152178
56	2.73723854148	0.84674558729	-0.79818628101	3.75702035551	-1.25438578008	2.73920270931	-0.17473849039	0.285892922389	-0.00404513676588	-0.0609149576334	0.0260218337496	0.526310148584	0.0726534958179	-0.576695239319	0.116569027323	0.149129715502	-0.0207914275709	-0.027614653501	0.326748485269	-0.0719262862812	0.254213287025	-60.3757785986	30.3592286914	-37.7915876166
57	5.79002212168	4.48552029105	-3.96353943976	5.9351658369	-1.96160278403	3.1471668518	-0.00677887291659	0.391263220731	0.205967029458	-0.515582788592	0.129491549658	0.782331521665	-0.0648970343466	-0.829332420295	-0.115709889105	0.194153309861	0.0162694993728	-0.106304536298	0.408190790045	-0.0335127654724	0.351569619553	-61.1070224355	29.247786681	-46.1009799166
58	4.8515527986	-0.289091203555	0.835128028648	3.47568395946	0.0477892469026	5.12028684609	0.0360446283721	0.455298243157	0.416204802013	-0.410079210462	0.0995625709744	0.0861270062631	0.0213643434285	-0.202569078867	-0.0349783065394	0.147497861856	-0.0280871964545	-0.109063518611	0.290811857657	0.060154735802	0.353708089604	-58.9952520215	61.0096481325	-44.1590411333
59	3.20126043209	-0.463610994115	0.399749286186	3.70011164733	2.91467165083	4.88590093078	-0.107005261059	0.028148806995	0.390242806318	-0.310093518724	-0.0168585801705	0.405258117304	-0.23521285315	-0.230869594551	0.16350668958	0.202523813476	0.0326738532582	-0.114242953823	0.303356259318	0.033111579641	0.371502010211	-64.870376405	63.3133498877	-37.7398647815
60	4.55019978258	-1.27864064295	-1.36193452088	1.89707583958	0.257680654385	3.05803228706	-0.246847703274	0.0991052069764	-0.390347820769	-0.367805101977	-0.419181395241	0.702755006647	-0.294753239312	-0.250151461939	-0.0392767560708	0.310370119382	0.0829236751996	-0.263201571977	0.372959883901	-0.010083380602	0.561919028839	-71.9489610965	63.4388641856	-42.1644840052
61	1.90138867087	-0.313938722852	0.459324469672	1.6438049047	-0.754696413404	1.01147263934	-0.0420949675064	0.0396274062915	-0.1389059612	-0.179286447474	0.0378351936574	0.373762046555	0.079084086173	-0.0580947859828	-0.0333654408615	0.137929010129	0.00981919644302	-0.0567752270217	0.337557032022	-0.0223453828299	0.335305418381	-60.611663237	50.3891071627	-36.523451257
62	0.238387027487	0.310992387953	-0.105214386923	2.98299517065	1.25488339294	2.08034462613	0.0204169655317	0.0536503629299	0.0586784792293	-0.0774704911902	-0.134294840176	0.14510201925	-0.0189060187468	-0.12434186109	0.119949719468	0.111927743327	-0.00409349366681	-0.0267835398852	0.249367535393	0.0557695559773	0.29129656405	-48.8311972818	55.6948695431	-36.0603420722
63	1.34818406626	2.06432023741	0.723311109138	8.88707854507	6.4376972228	5.46344333528	0.185579160928	0.0824943750091	-0.182349250638	0.376885609075	-0.0728002148562	-0.418765762007	0.399798362869	-2.21753715433E-5	-0.153716742714	0.126797142483	0.0251178891595	0.00219310639936	0.262020249332	0.0719091946174	0.239525503961	-42.4090848914	53.0450749089	-30.3074109661
64	3.45766528982	-1.41575103813	0.0228584607692	6.86227962281	0.885708921868	0.275827577153	-0.0107182680354	0.43967772031	0.42453574173	-0.451530421794	0.109067206537	0.647619093805	-0.124213337911	0.0280007580799	-0.0471665281049	0.154486692058	-0.0343735873557	-0.0660681377643	0.340457635899	0.0164977060888	0.182091251247	-44.7213796612	67.200096208	-43.8356036997
65	2.387740852	1.86855555239	0.927279776106	3.54860507892	3.5743970625	4.31347089976	-0.00256699940358	0.127605331405	0.19674662926	-0.965193713863	-0.083943773304	-0.105546614728	-0.403573004268	0.193252116437	0.161588461049	0.294650034973	-0.00761929831026	-0.0890694324281	0.370785793479	0.0630236683696	0.246145356651	-50.8491699636	65.2453464181	-48.2884620198
66	2.17609522768	0.401228480693	-0.412022959763	5.62762656445	-0.325619051041	3.48751343896	-0.0458127654223	-0.48380501525	-0.240230884526	0.575144321951	-0.00205631566908	0.148072017625	0.259118002542	-0.136338361586	0.0447098348889	0.305043382854	0.0440663129962	0.0452788246234	0.503856986269	0.0827369672738	0.189932000761	-35.7430256974	33.4404257124	14.5587439533
67	1.70061595275	-1.14882701663	-0.00224871082626	1.44635840873	-0.0220771203608	0.849629368002	-0.0697062469191	-0.251000514296	-0.115739224584	0.199529115723	0.0602794161927	0.0790246414302	0.108054966111	-0.00243790817178	0.0394144682727	0.149515734476	-0.00785310445026	-0.0105265264536	0.3441027467	0.0147241615003	0.195043406181	-34.3127666353	36.3296269514	-0.601306482385
68	4.02243762452	-3.2268284586	-2.79838617714	7.01204591582	4.96179003778	4.11439538709	-0.0311148208676	-0.315743188086	-0.558447889641	0.761031067957	-0.333765407422	0.876774054177	0.499236064163	-0.577604403386	0.406332786735	0.291090618235	-0.0580656006072	0.0866109468168	0.474505316213	0.127766881961	0.354590917193	-49.2160932948	36.876600629	7.81288485026
69	3.65440320357	-0.261321809944	-0.444432612518	2.96724399104	0.0444595669128	2.16858975675	0.0030616667707	-0.0130479915156	0.164126858391	-0.11655275466	-0.00695204948175	-0.502583248776	-0.107603538293	0.460751763464	0.0103303724616	0.147917254398	-0.0681369517065	0.0626105203116	0.437027095882	-0.0154031679987	0.416113424321	3.93492893075	59.4319366992	-35.1513679208
70	4.17722085615	1.53606690201	-0.709223664257	1.16453524307	0.103581057232	1.70055001632	-0.290050138985	0.496584372658	-0.18622573066	-0.269737587842	0.272183820738	-0.295647233728	0.0905711723473	0.022514880275	-0.0169875987745	0.216099921821	-0.0658466785679	0.0813933396576	0.433985343457	-0.0195296943891	0.35934247355	-0.895752833441	52.5671207751	-42.0613057381
71	0.863965923429	0.264827988588	0.126382078803	1.00718970094	0.264649240793	2.51302457808	-0.0764869848645	0.187831643586	-0.0385643317328	-0.00551605673085	0.0869441899321	-0.0934139221267	0.0144067418711	0.160368292772	-0.0305323382799	0.0996535291286	-0.0215332339526	0.0109469522531	0.322210525669	0.0049697289043	0.257551228853	-10.6474433047	52.3777142729	-28.6823664915
72	0.910740391819	-1.33214751829	-0.475791226785	4.19648277963	3.80665301773	5.76589086705	-0.316722623633	-0.237345507588	-0.0271607308848	0.423318630534	0.410503261934	-0.2126472928	0.192197172665	0.821154565948	-0.126263097863	0.170602197534	0.0143652386328	-0.0261328222705	0.444048217378	0.0262401018081	0.419343040644	3.82495611233	51.9363114793	-21.9537404092
73	7.52065817233	-1.11831263497	2.53514341245	2.86451701409	-1.76456315492	5.56986583284	-0.243749645443	-0.513836215236	-0.113145214625	-0.111706108337	0.31205205597	-0.448599895797	-0.0132680989582	-0.032187377491	0.0539742272683	0.172882775265	-0.00590060865179	0.0724176574042	0.386124164472	-0.146492736359	0.324165424917	-11.1627188206	22.2678764332	-44.6552329919
74	6.96715613732	-3.600776437	1.78610060476	4.23662089743	-0.983805585861	2.40835394686	0.166157702485	0.897478314521	-0.478333923398	-0.394254230585	-0.0877463184	-0.777723314262	-0.00602397713596	0.465939041897	-0.101593782184	0.222947438591	-0.0344526856802	0.125085896268	0.380917974868	-0.0843478337882	0.409277824948	-8.11651195138	23.5104906306	-53.2596110324
75	5.48225151472	-0.0637271689457	2.51228153925	2.2600694236	0.00883481946126	3.94622393944	0.0828673098822	0.0306702832503	-0.268640337648	-0.241339278659	-0.0656466609757	-0.28176055499	0.29342578362	0.166557329314	0.0496174547349	0.193818636128	0.0236550082205	0.0994177687921	0.32021400315	-0.114271919622	0.366390268566	-14.9461951225	16.2579654758	-51.8808312482
76	5.00617048749	-0.413666588394	2.13258072022	4.78762318518	-0.749297415144	6.17764295061	0.672831713476	0.656159049319	-0.64412825202	-0.274944032857	-0.183281453289	-0.87402348223	0.501509573121	0.837948884141	-0.147086690001	0.358216185541	0.0385345200351	0.100253812938	0.510870630872	-0.223808353572	0.605042114695	-9.10545373385	10.3886339705	-53.5248193268
77	1.33444327752	-0.204976777856	-0.779669085737	2.45431172445	-0.138985160451	2.37861016282	-0.0399253516722	0.0379931974015	-0.142695907264	0.160546386121	0.042866392479	-0.23727971466	0.169655294471	0.250104269424	0.0302326548548	0.139327418273	0.000276958911059	-0.00184416319752	0.305969529593	-0.084437937668	0.366108717934	-15.707348667	17.4943014517	-39.6589605616
78	3.22549859098	3.93390745348	5.03055572135	4.85926272628	5.94046842993	8.08155108392	0.139839835511	-0.537778959196	0.198568450407	-0.066090857419	-0.285895321635	-0.0424439513662	0.00881797922467	-0.278024362514	0.258030992166	0.163402287562	0.0217089686275	0.00713359445135	0.274905633615	0.027094695108	0.314881412688	-17.9473779302	20.4167705566	-33.8402206882
79	4.22470826855	-0.0448620430611	2.21459853129	1.13382141073	-0.861767127639	4.17109976254	0.000415777872685	-0.0176891591599	-0.340088542917	-0.150809911841	0.0786532409289	-0.111749635464	0.142625739744	0.227698453391	-0.067344356147	0.183511803013	-0.000909704637244	0.0524903397497	0.209751181326	-0.0785621160922	0.232251937647	-19.0871681809	30.2656102555	-41.7020285719
80	6.03855408402	1.75111158599	5.56508810784	3.24674962737	1.16779513051	5.49025833164	-0.171401705206	0.185543523638	-0.380447861209	-0.063630140257	0.18789911666	-0.169013344408	-0.281168673184	0.282634765386	0.0292531943686	0.12044869451	-0.00172205429255	0.0418649428939	0.293400254632	-0.0399114651049	0.263556928348	-25.2494886584	34.7849306189	-37.3792657303
81	1.97984067813	0.588390983895	2.42018082385	2.53587786964	1.51306091306	4.24464636485	-0.0697076721033	0.170904768905	-0.0331229324133	-0.506277801009	0.264872309338	-0.521683151436	-0.074525346061	0.224988173879	-0.130251173375	0.173412879658	0.0497337252096	0.0998579314532	0.354344679772	-0.00617983487784	0.370115390588	-12.4237396666	37.9510237206	-53.8113582388
82	3.22127729624	-1.45238477952	1.56567144437	1.77538925878	-1.95021240741	2.11555724799	-0.0243980853768	0.281025091655	-0.118283378935	-0.365760316731	0.016498111428	-0.698668054055	-0.0326661524233	0.854386364912	0.131132732378	0.242526269526	-0.0316114488473	0.14111280403	0.485052798765	-0.0771745895729	0.516914250004	-6.19441401549	31.6999653319	-52.0706634295
83	3.47619857351	-1.20916239316	0.797410155353	5.39748117564	0.0165852806485	5.90325957552	-0.063542372697	0.301145279569	-0.112542892138	-0.682140316925	-0.00960814735427	0.217137097008	0.0612010937194	-0.392627225992	0.0207194623494	0.339285797549	-0.0441190666641	0.0438134326649	0.446071877332	0.0186834058917	0.157079140175	-28.46670552	50.4724970449	-63.0357249904
84	5.29562310769	-1.07780180353	0.810040160849	4.1481916594	-2.06675812444	4.42682334934	0.251764683209	0.835063170439	0.120333879377	-0.826719376189	-0.181541378749	-0.215080203042	-0.0328929983362	0.270166377186	-0.0377441145652	0.390053396623	-0.0431687688045	0.100367002766	0.543224059863	0.060638351202	0.240564160791	-17.571015697	56.5749585234	-65.7761313167
85	1.09025222788	-0.705969273163	-1.07958315812	2.37617465802	0.12660265714	4.52253774534	0.0385101233487	0.343022836389	0.0720962684603	-0.31742342608	-0.0524659702146	0.131271726489	-0.350881441593	-0.235215394771	0.0583003932983	0.223840851507	-0.0616308845304	-0.0336522399792	0.358658847998	0.0344473128728	0.213469992749	-28.9658638787	58.0147880962	-54.4180608209
86	1.03985684973	-0.688461146103	0.392137375912	2.77244323911	0.588104374675	0.357862838679	-0.0329729457739	0.0607814363786	-0.0449479778459	-0.193247279178	0.0106070980864	-0.00942810347173	-0.0726824761167	0.0395136751662	0.020065952507	0.174921193128	-0.0286052071753	0.0347937832419	0.315335291475	0.00764440956195	0.172530357942	-27.162366698	44.3661000143	-49.2266141011
87	3.89498092329	-4.42912515947	-1.55258146396	7.91018971558	3.22826890837	3.69194364072	0.162272987904	0.815320905038	-0.547791088283	-0.757397950434	-0.187644742432	0.536775552065	-0.00607834277519	-0.227436154148	0.0848735110144	0.346341992826	-0.0199791735854	-0.0338980262128	0.450669078312	-0.0312674754837	0.182512694896	-28.4425357454	38.8580170986	-62.5614670835

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 16 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 17 through 29 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 30 through 39 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 40 through 57 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 58 through 78 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 79 through 96 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 97 through 129 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 130 through 144 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 145 through 156 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 157 through 174 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 175 through 194 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 1 through 16 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 17 through 29 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 30 through 57 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 58 through 104 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 105 through 144 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 145 through 157 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 158 through 174 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 175 through 196 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 2 through 16 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 17 through 29 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 30 through 57 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 58 through 69 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 70 through 144 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 145 through 156 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 157 through 174 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 175 through 194 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 1 through 16 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 17 through 29 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 30 through 57 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 58 through 69 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 70 through 104 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 105 through 144 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 145 through 157 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 158 through 174 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 175 through 195 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 2 through 16 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 17 through 29 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 30 through 39 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 40 through 57 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 58 through 69 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 70 through 129 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 130 through 144 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 145 through 156 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 157 through 194 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 2 through 16 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 17 through 69 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 70 through 129 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 130 through 174 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 175 through 196 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 2 through 57 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 58 through 69 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 70 through 104 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 105 through 144 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 145 through 156 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 157 through 174 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 175 through 196 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 2 through 29 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 30 through 57 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 58 through 69 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 70 through 129 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 130 through 144 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 145 through 156 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 157 through 174 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 175 through 194 )
66	X-RAY DIFFRACTION	66	chain 'I' and (resid 2 through 78 )
67	X-RAY DIFFRACTION	67	chain 'I' and (resid 79 through 174 )
68	X-RAY DIFFRACTION	68	chain 'I' and (resid 175 through 196 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 2 through 69 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 70 through 104 )
71	X-RAY DIFFRACTION	71	chain 'J' and (resid 105 through 174 )
72	X-RAY DIFFRACTION	72	chain 'J' and (resid 175 through 196 )
73	X-RAY DIFFRACTION	73	chain 'K' and (resid 2 through 16 )
74	X-RAY DIFFRACTION	74	chain 'K' and (resid 17 through 29 )
75	X-RAY DIFFRACTION	75	chain 'K' and (resid 30 through 57 )
76	X-RAY DIFFRACTION	76	chain 'K' and (resid 58 through 69 )
77	X-RAY DIFFRACTION	77	chain 'K' and (resid 70 through 118 )
78	X-RAY DIFFRACTION	78	chain 'K' and (resid 119 through 129 )
79	X-RAY DIFFRACTION	79	chain 'K' and (resid 130 through 144 )
80	X-RAY DIFFRACTION	80	chain 'K' and (resid 145 through 157 )
81	X-RAY DIFFRACTION	81	chain 'K' and (resid 158 through 174 )
82	X-RAY DIFFRACTION	82	chain 'K' and (resid 175 through 197 )
83	X-RAY DIFFRACTION	83	chain 'L' and (resid 2 through 39 )
84	X-RAY DIFFRACTION	84	chain 'L' and (resid 40 through 69 )
85	X-RAY DIFFRACTION	85	chain 'L' and (resid 70 through 118 )
86	X-RAY DIFFRACTION	86	chain 'L' and (resid 119 through 174 )
87	X-RAY DIFFRACTION	87	chain 'L' and (resid 175 through 194 )

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