PDB-6wy8: Tcur3481-Tcur3483 steroid ACAD

ID or keywords:

Entry

Database: PDB / ID: 6wy8

Title

Tcur3481-Tcur3483 steroid ACAD

Components

(Acyl-CoA dehydrogenase domain protein ...) x 2

Keywords

OXIDOREDUCTASE / Steroid degradation / Acyl-CoA acyl dehydrogenase / flavin

Function / homology

Function and homology information

oxidoreductase activity, acting on the CH-CH group of donors / flavin adenine dinucleotide binding
Similarity search - Function

Biological species

Thermomonospora curvata (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Kimber, M.S. / Stirling, A.J. / Seah, S.Y.K.

Funding support

Canada, 2items

Citation

Journal: Biochemistry / Year: 2020
Title: A Key Glycine in Bacterial Steroid-Degrading Acyl-CoA Dehydrogenases Allows Flavin-Ring Repositioning and Modulates Substrate Side Chain Specificity.
Authors: Stirling, A.J. / Gilbert, S.E. / Conner, M. / Mallette, E. / Kimber, M.S. / Seah, S.Y.K.

History

Deposition	May 12, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 24, 2021	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6wy8.cif.gz	723.7 KB	Display	PDBx/mmCIF format
PDB format	pdb6wy8.ent.gz	494.3 KB	Display	PDB format
PDBx/mmJSON format	6wy8.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6wy8_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	6wy8_full_validation.pdf.gz	1.1 MB	Display
Data in XML	6wy8_validation.xml.gz	63.2 KB	Display
Data in CIF	6wy8_validation.cif.gz	93 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wy/6wy8 ftp://data.pdbj.org/pub/pdb/validation_reports/wy/6wy8	HTTPS FTP

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Related structure data

Related structure data	6wy9C 4x28S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6wy9-1 3oib-2 3gfb-d 3swo-d 5zw2-1 4kto-d 5wti-d 3t3o-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

Deposited unit

A: Acyl-CoA dehydrogenase domain protein Tcur3481

B: Acyl-CoA dehydrogenase domain protein Tcur3483

C: Acyl-CoA dehydrogenase domain protein Tcur3481

D: Acyl-CoA dehydrogenase domain protein Tcur3483

hetero molecules

168 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	76.620, 138.610, 147.030
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁
Space group name Hall	P22ab(z,x,y)
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y+1/2,-z+1/2 #4: -x,-y+1/2,z+1/2

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Acyl-CoA dehydrogenase domain protein ... , 2 types, 4 molecules ACBD

#1: Protein	Acyl-CoA dehydrogenase domain protein Tcur3481 Mass: 38102.945 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermomonospora curvata (strain ATCC 19995 / DSM 43183 / JCM 3096 / NBRC 15933 / NCIMB 10081 / Henssen B9) (bacteria) Strain: ATCC 19995 / DSM 43183 / JCM 3096 / NBRC 15933 / NCIMB 10081 / Henssen B9 Gene: Tcur_3481 / Plasmid: pBTLT7 / Production host: Escherichia coli (E. coli) / References: UniProt: D1AB76
#2: Protein	Acyl-CoA dehydrogenase domain protein Tcur3483 Mass: 44364.227 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermomonospora curvata (strain ATCC 19995 / DSM 43183 / JCM 3096 / NBRC 15933 / NCIMB 10081 / Henssen B9) (bacteria) Strain: ATCC 19995 / DSM 43183 / JCM 3096 / NBRC 15933 / NCIMB 10081 / Henssen B9 Gene: Tcur_3483 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / References: UniProt: D1AB78

#1: Protein

Acyl-CoA dehydrogenase domain protein Tcur3481

Mass: 38102.945 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Thermomonospora curvata (strain ATCC 19995 / DSM 43183 / JCM 3096 / NBRC 15933 / NCIMB 10081 / Henssen B9) (bacteria)
Strain: ATCC 19995 / DSM 43183 / JCM 3096 / NBRC 15933 / NCIMB 10081 / Henssen B9
Gene: Tcur_3481 / Plasmid: pBTLT7 / Production host:

Escherichia coli (E. coli) / References: UniProt: D1AB76

#2: Protein

Acyl-CoA dehydrogenase domain protein Tcur3483

Mass: 44364.227 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Thermomonospora curvata (strain ATCC 19995 / DSM 43183 / JCM 3096 / NBRC 15933 / NCIMB 10081 / Henssen B9) (bacteria)
Strain: ATCC 19995 / DSM 43183 / JCM 3096 / NBRC 15933 / NCIMB 10081 / Henssen B9
Gene: Tcur_3483 / Plasmid: pET28a / Production host:

Escherichia coli (E. coli) / References: UniProt: D1AB78

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Non-polymers , 6 types, 1015 molecules

#3: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#4: Chemical	ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE Mass: 785.550 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₇H₃₃N₉O₁₅P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: FAD*YM
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#6: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID Mass: 195.237 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#7: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO₄
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1002 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.37 Å³/Da / Density % sol: 48.03 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.2 M ammonium sulfate, 30% (w/v) PEG 5000 MME, and 0.1 M MES

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.97949 Å
Detector	Type: RAYONIX MX-300 / Detector: CCD / Date: Aug 19, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97949 Å / Relative weight: 1
Reflection	Resolution: 2.1→48.52 Å / Num. obs: 91651 / % possible obs: 99.6 % / Redundancy: 5.7 % / B_iso Wilson estimate: 24.69 Å² / CC_1/2: 0.997 / R_rim(I) all: 0.148 / R_sym value: 0.135 / Net I/σ(I): 11.83
Reflection shell	Resolution: 2.1→2.15 Å / Redundancy: 5.8 % / Num. unique obs: 6694 / CC_1/2: 0.833 / R_sym value: 0.872 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.15.2_3472	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4X28

4x28

Resolution: 2.1→48.52 Å / SU ML: 0.1976 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 17.8793

	R_factor	Num. reflection	% reflection
R_free	0.1933	4582	5 %
R_work	0.1496	87025	-
obs	0.1518	91607	99.59 %

Solvent computation

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

Displacement parameters

B_iso mean: 30.63 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→48.52 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11242	0	174	1002	12418

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0113	11830
X-RAY DIFFRACTION	f_angle_d	1.0558	16144
X-RAY DIFFRACTION	f_chiral_restr	0.0606	1809
X-RAY DIFFRACTION	f_plane_restr	0.007	2096
X-RAY DIFFRACTION	f_dihedral_angle_d	5.8626	9333

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 (%)
2.1-2.12	0.2751	151	0.2182	2873	X-RAY DIFFRACTION	99.97
2.12-2.15	0.275	151	0.1954	2859	X-RAY DIFFRACTION	99.97
2.15-2.18	0.2471	150	0.1916	2861	X-RAY DIFFRACTION	99.93
2.18-2.2	0.2389	153	0.185	2893	X-RAY DIFFRACTION	99.93
2.2-2.23	0.2495	150	0.1716	2855	X-RAY DIFFRACTION	99.87
2.23-2.26	0.2465	153	0.1759	2906	X-RAY DIFFRACTION	99.9
2.26-2.29	0.2285	150	0.1652	2855	X-RAY DIFFRACTION	99.93
2.29-2.33	0.2569	152	0.1672	2892	X-RAY DIFFRACTION	99.93
2.33-2.37	0.2274	150	0.1601	2849	X-RAY DIFFRACTION	99.93
2.37-2.4	0.2045	154	0.1629	2925	X-RAY DIFFRACTION	99.97
2.4-2.45	0.2347	151	0.1635	2866	X-RAY DIFFRACTION	99.83
2.45-2.49	0.2145	152	0.1661	2884	X-RAY DIFFRACTION	99.97
2.49-2.54	0.2253	152	0.1629	2890	X-RAY DIFFRACTION	99.9
2.54-2.59	0.2198	153	0.1595	2900	X-RAY DIFFRACTION	99.93
2.59-2.65	0.2115	152	0.1495	2892	X-RAY DIFFRACTION	99.87
2.65-2.71	0.1805	151	0.1476	2869	X-RAY DIFFRACTION	99.9
2.71-2.77	0.2039	154	0.1494	2910	X-RAY DIFFRACTION	99.93
2.77-2.85	0.2265	152	0.1584	2901	X-RAY DIFFRACTION	99.87
2.85-2.93	0.2036	153	0.1586	2902	X-RAY DIFFRACTION	99.84
2.93-3.03	0.2078	152	0.1565	2889	X-RAY DIFFRACTION	99.8
3.03-3.14	0.2163	154	0.1491	2922	X-RAY DIFFRACTION	99.77
3.14-3.26	0.1754	152	0.1516	2890	X-RAY DIFFRACTION	99.51
3.26-3.41	0.199	152	0.1493	2890	X-RAY DIFFRACTION	99.35
3.41-3.59	0.1672	155	0.1415	2931	X-RAY DIFFRACTION	99.64
3.59-3.82	0.1649	153	0.1235	2908	X-RAY DIFFRACTION	99.29
3.82-4.11	0.1515	153	0.1172	2915	X-RAY DIFFRACTION	99.22
4.11-4.52	0.135	155	0.1171	2950	X-RAY DIFFRACTION	99.23
4.52-5.18	0.1576	155	0.1249	2942	X-RAY DIFFRACTION	98.6
5.18-6.52	0.1945	155	0.1638	2956	X-RAY DIFFRACTION	98.42
6.52-48.52	0.1696	162	0.1538	3050	X-RAY DIFFRACTION	96.89

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	5.03143172058	1.30558848019	3.13025720376	3.05240436534	1.35449132436	6.03379669644	0.33604811347	0.133226368947	-1.4873223134	-0.149143631862	0.0135080762221	-0.063131854788	0.153714040105	-0.427574334616	-0.286068992685	0.253210663991	0.0222589169538	0.00354980043627	0.257264884504	-0.0805326338959	0.394508343812	-20.0919432913	9.71966104609	23.3338318934
2	3.10249879213	0.457951616112	1.62668532986	2.71112280544	1.8328914156	5.95571701027	-0.0647861814756	0.142733564721	-0.128233755716	-0.114529964769	0.144511388047	-0.14057493413	0.0719475097485	0.270934443134	-0.0903735781452	0.164034076511	0.0214903387598	0.0150321600603	0.113078495489	-0.0358932764688	0.288512962253	-10.4749175969	18.8971383584	24.0222754124
3	0.965063386098	-0.995066494901	0.220269159598	2.25962137425	-0.6983459773	0.927994886319	-0.0290438948223	0.211845449709	0.0939271476862	-0.258976463762	0.0316234611789	-0.172835385663	-0.0744267696359	0.050101365979	-0.0578327129643	0.232282751014	-0.0355347337299	0.0453719984506	0.242819719373	-0.052931661774	0.292190710282	-13.5798626947	30.4430473024	15.0020095587
4	2.24130563688	-0.316688815253	0.508407545928	2.06420204584	-2.21003709431	5.49846158235	-0.0202222043942	0.379931429682	-0.10169589307	-0.231766798832	0.0118695159844	-0.17281765227	-0.0407029699593	0.114973820404	-0.00728873374847	0.223436339342	-0.0414760805627	0.0817602074484	0.217431478767	-0.0663736551063	0.235984931686	-10.1177294287	40.9104668412	14.7820887169
5	0.578000398795	0.156430049232	-0.292466931407	0.567485389903	-0.552056523818	2.05301751435	0.0137489198392	0.00974920339128	-0.0833984572285	-0.0379631607077	0.0853611095072	-0.0205380291818	0.0740361927111	-0.00436739667324	-0.0718674331167	0.154623041311	0.0233070289833	0.00984890625651	0.181416053586	-0.0405203389765	0.229433877234	-19.9519462635	25.7281085422	31.7891431677
6	1.20558803788	0.593878738136	-1.46625183708	1.85743614407	-3.43624817782	9.953354548	0.00013150246433	0.112418187105	-0.0506163311367	-0.165187869005	-0.00760374728021	-0.141535963232	0.135256000528	0.0259692167079	0.0756147023536	0.212608875213	0.00953303498297	0.00736036547338	0.199830396657	-0.0274353775974	0.310816060589	-32.7277423989	20.5255244075	29.4796015242
7	0.50051805879	0.172383780819	0.496541155186	-0.214044157838	-0.0562802793693	1.30482264727	0.0317930665022	-0.0249957211465	-0.0176120570102	0.0103146094006	0.0320120418411	-0.0415788819516	-0.0509097250368	0.0347074023212	-0.0577540901384	0.156897943838	0.011181050166	0.00598225384739	0.1399585627	-0.0330487834816	0.181465806885	-22.732772945	26.3777261348	37.8637935467
8	4.49162369157	0.18283876755	-0.123308471177	6.34297713997	2.09108532614	1.72273351372	-0.0943363874868	0.504886430152	0.417273952271	-0.278978132873	0.0919055902167	-0.161766436804	-0.346821039353	-0.0415261640247	0.0059350185403	0.177879032003	-0.0142239285487	0.0589332637021	0.224242054211	0.0177982909695	0.165428744029	-34.5258853143	37.8801869827	22.3399955535
9	2.92025361487	-0.611582662472	-1.01610745397	2.7090497856	0.862533591493	2.24217002302	0.114063671674	0.242957499581	0.136170665588	-0.196543816011	0.0147818134401	-0.121880343791	-0.0292117579649	0.00958706745185	-0.127375059926	0.218484227214	-0.00765752162466	-0.0270477117614	0.199974796208	0.0173111420669	0.210682024846	-59.313595307	13.4760382441	21.3945262741
10	1.25449508742	-0.228766713195	0.178776956437	1.10067958286	0.418545808283	2.74276519669	0.0607304471334	-0.0869612758563	-0.185966985334	0.207336648005	-0.0645745477495	-0.00226578351939	0.653499507749	-0.0465446152738	0.0212807574991	0.328190103281	-0.0261434038443	0.00493296917378	0.171795122756	0.0171018371336	0.215826836694	-63.4108240369	1.90462055746	40.4660224088
11	1.5892908965	-0.712682588089	-0.265424024003	4.43253126028	-0.589663851669	1.86999319296	-0.137217230367	-0.0737503657817	-0.254482381518	0.305751261422	0.118049694543	0.0314206177021	0.552504290117	-0.00157124614165	0.00473768485686	0.393836522588	-0.0143266315643	-0.0137757458831	0.216743060299	-0.00220882549893	0.18861231662	-63.1167864238	2.04904635288	46.6776641547
12	1.61391034391	-0.52582077298	0.126604233184	2.75644773818	-0.908285539828	1.22102046679	-0.0170873016944	0.0859705164807	-0.126211134047	-0.212951343631	0.138412878912	0.366528865765	0.119169891829	-0.157412769927	-0.131766181399	0.168108013659	0.0143409018716	-0.00568360075096	0.215863827806	-0.0159277284991	0.161889448386	-50.8865142329	28.5792864557	25.2383754078
13	1.22717954278	-0.491090390501	-0.145613419604	2.10824679963	0.119739721756	0.754189620599	-0.0425745251637	0.0887184095792	-0.11823613294	0.00395791755909	0.134797969782	0.00174431014246	0.0944017142234	0.060205259613	-0.0760195759014	0.176183614542	-0.00103597104414	-0.00282615636975	0.203308280249	-0.00740960259797	0.194025323645	-41.9252293096	24.1932141567	26.5690230259
14	2.40408155186	-1.9171022068	0.650808663057	3.81004661282	-0.579455458751	0.955369486191	0.100980243506	0.0613152407438	-0.155069255997	-0.0509250339163	-0.0946934579944	0.0706522180385	0.105981230415	-0.00299061698633	-0.0194856295051	0.184100073617	-0.0113039818289	0.0163460403192	0.184474272903	-0.00690206839746	0.176907717425	-52.2985523394	26.6609746542	34.6928947822
15	6.43444210583	-5.48308201744	-1.58400116025	6.01125917115	2.63957615983	3.77780984816	-0.328479337576	-0.298737980418	-0.508018760867	0.349463307755	0.232876659809	0.0617305851533	0.270655541691	-0.0114140469607	0.0813145920996	0.289402943107	-0.0165427176039	-0.0297634511228	0.205933137163	0.0275497335886	0.328028174557	-37.0100566443	11.3467762353	45.7918823352
16	3.78843495081	5.0944080055	1.40458363335	8.18205359002	1.81622339095	2.53252692983	0.444926183767	-1.14994062924	-0.176894718758	0.454101044211	-0.349719964649	-0.384611271446	-0.0639248349081	-0.00851720750043	0.0556058608477	0.271044707954	0.0416582995433	0.0227391110028	0.340788924572	0.0103262498914	0.223249039573	-55.0766486535	47.6568616004	65.0017432481
17	3.51780557567	0.130111773968	0.812127319135	5.21716523256	2.32814432652	2.93735229897	-0.0982473432294	-0.1835305102	0.231640083957	0.115081251016	-0.000370431247354	0.182918872162	-0.104718964759	-0.0514579200758	0.10674223799	0.164003855139	0.00991059657592	0.0329079114461	0.169643595604	0.00740173343865	0.175148742364	-64.8906812474	47.638739141	55.7270155905
18	0.727385037865	0.602458846423	-0.465907264374	1.2825630822	-0.258965205032	1.18568386984	0.00787305839678	-0.0312466588925	0.215630547118	-0.108773093666	0.000883653937634	0.0713105424834	-0.085268795111	0.0185318703017	-0.0219558593878	0.179076258912	0.0285695799095	-0.00755949157365	0.212023459258	-0.00135196979884	0.306924934454	-61.9334561591	57.5617767235	44.7271387653
19	3.24136340645	0.0556957794221	-0.50719265317	5.73101111807	-0.994635785044	2.48984316385	0.0162176745402	0.0795434053061	0.421112045036	-0.146003748022	-0.0182693257922	0.388918080884	-0.301464465158	-0.146831656732	-0.00101333217169	0.220371485952	0.0585303663912	-0.043121595347	0.218610703057	0.00335916346033	0.252862227312	-65.5284835043	59.1744814564	34.4356673948
20	0.993210739368	-0.351317842407	0.34217458275	2.3795385931	-0.430821331878	0.814602363257	0.0177455273092	-0.0652148963862	0.0307482456799	0.0915162820903	0.00640274539102	0.101447279041	-0.0224537552253	-0.0268738290871	-0.00961853049315	0.136222900404	0.0100840091285	0.0446711917398	0.225753212347	-0.0177957373389	0.16716125937	-55.3320776111	41.0157059453	48.0698191024
21	1.92600036657	-1.11820447726	0.156349829011	2.57017257143	-1.35736961276	1.68150287998	0.0414882626566	-0.0677025168923	0.329312559409	0.0972478978461	-0.0661619299614	-0.273881953741	-0.207839510309	-0.0200056146656	0.0814167010327	0.160903202893	0.0108288047192	0.0143074373553	0.213259035876	-0.0207251796965	0.194089300829	-42.5973628077	42.6666944526	53.5327062158
22	1.3443244407	1.12129284471	-0.0694688512468	2.82104928976	-0.1037796382	0.29461012286	-0.0443873591431	0.0247059525262	-0.0835282480985	-0.0348170086783	0.0549103532655	-0.0486925887908	0.037724078615	0.0143452300633	-0.0142732139716	0.180738090734	0.0162940226426	-0.00154494979481	0.225519434293	-0.0164072389085	0.162324817938	-52.5936061864	34.7440966539	47.0878276721
23	6.88610683053	3.18525178843	-1.59573671423	1.50834305633	-0.676037484342	5.3615890266	0.0296118999699	0.251866038242	0.876030298571	-0.0236662897749	0.179183442239	0.452948555785	-0.235424247828	-0.0337576823944	-0.119687032248	0.181513864067	0.0251201056038	-0.00917547807316	0.140937409617	0.0144414112776	0.278910566522	-40.4615860971	51.6453010381	36.8142548589
24	5.80825442942	-1.0360249548	-3.07405681796	3.92286950659	0.495353575761	4.68999772736	0.220458014095	-0.19600651756	0.494410521075	0.0571203469587	-0.090850621889	0.369950647027	-0.0760605388189	-0.255776860964	-0.234757365293	0.232784638747	0.0205562624347	-0.0171565850354	0.190361165791	-0.0357534981719	0.311231227965	-23.9987632783	57.1307567689	58.668784034
25	2.50935871321	-1.31888578359	-0.556982007917	2.20996742141	1.52683267855	3.03492316114	-0.0228553041984	-0.172717106951	0.218961014463	0.0890168338723	-0.0471296374633	-0.0643663085516	-0.148244904912	-0.037876805796	0.0408549143478	0.231451487067	-0.0205358284828	-0.0309474883716	0.177363107109	-0.0376885487201	0.239499426356	-13.0325034383	47.938450952	61.7759772917
26	1.02971275113	0.417879855634	-0.319918778845	5.0362106611	-4.15317507322	3.21353378054	0.096581562551	-0.322922079679	0.165106642711	0.231284952322	0.246453361694	0.45178874235	-0.126597467004	-0.27329206461	-0.26782824599	0.198429710052	0.0192611998279	0.018471552957	0.331816457462	-0.0154355900587	0.254418657469	-15.9185582038	39.7724731628	70.0893409876
27	1.96165901373	1.32146915459	0.677999394317	6.22962953626	1.13828226098	1.84682835054	0.139566911667	-0.383126107562	-0.0344224323309	0.412300274763	-0.217889531344	-0.0417636186624	0.0825388469136	-0.0430024175795	0.0749332804618	0.186820307575	-0.0184697162161	-0.00541581202352	0.304982776539	0.0228877227315	0.171433712966	-11.3591836717	33.997819927	72.0572483038
28	3.00864495004	1.13949266486	-0.516085338144	3.41997286061	-1.22173720929	2.9059529592	0.174653279814	-0.230896035236	-0.322865631089	0.214913097015	-0.0577407127503	-0.0124794467769	0.162855417628	-0.129685238827	-0.115643643016	0.205129670007	-0.0314184607368	-0.0378987329125	0.212616942018	0.0220812692399	0.208685941089	-9.84560334246	22.7800553341	71.0188997661
29	1.62629384703	-0.53154649984	-0.284554345751	1.50054874289	-1.04777635049	4.94393782811	0.0216421339583	-0.299499587579	-0.0929658250673	0.159697730609	0.0689744591872	0.0663333508351	0.133293313279	-0.105356339525	-0.0128617545468	0.213664285346	-0.0413613015905	-0.046306837476	0.224361980172	-0.00465773864844	0.226403317248	-11.4996160373	24.6158662772	70.6069160093
30	1.15751953923	0.290577437753	-0.132437508744	1.60492576653	-1.90525811585	2.61097120879	0.0128502480199	-0.0958595668157	-0.0355660851732	0.0231614430361	-0.0853199799738	-0.0459015390041	0.00953684147473	0.189591533163	0.0377043838599	0.254842117523	-0.00362335920003	0.0351321027375	0.201009547295	-0.061450001211	0.301211865676	-24.6951132926	47.7467015157	45.6185188365
31	1.08465502392	0.281681389142	-0.250916869939	0.802227035071	-1.08159957822	8.12813344747	-0.032208558873	-0.104462451215	0.0619900706102	0.0813285024201	-0.0111295093377	-0.0487942341977	-0.0148685824048	-0.324463621865	0.035185508619	0.158115642264	0.0161754234024	0.0115204133356	0.186116201482	-0.0253239234252	0.238627214188	-33.3578360085	45.8735270001	49.3232168128
32	2.07638950466	0.894897484727	-1.48173229876	1.10170763083	-0.557782011665	2.21956906151	0.022158794733	-0.140294835828	-0.113457769948	0.115485197555	-0.0465653628757	-0.117901224541	-0.101501219341	0.0793529616098	-0.0216255546728	0.15525760264	0.0107017166661	-0.0237301294233	0.142383513281	-0.0239671757147	0.201401893418	-23.2370479837	38.2300398925	47.3757335607
33	8.13411402317	2.65238304527	-6.3100397265	5.69931642916	1.44648331226	7.49504424721	0.120184980737	-0.421076213815	-0.324552985858	0.277844301005	-0.175501062337	-0.146212941723	0.285631663855	-0.0495705495954	0.130140995826	0.280785981991	0.0299473559475	-0.0334226729145	0.297851753487	0.0407540329344	0.210015761755	-38.0428964553	26.0516536513	61.2207861472

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 23 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 24 through 81 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 82 through 136 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 137 through 191 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 192 through 259 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 260 through 294 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 295 through 342 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 343 through 363 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 1 through 82 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 83 through 172 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 173 through 238 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 239 through 271 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 272 through 301 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 302 through 366 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 367 through 384 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 1 through 23 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 24 through 81 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 82 through 136 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 137 through 191 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 192 through 259 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 260 through 294 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 295 through 342 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 343 through 364 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 1 through 23 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 24 through 82 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 83 through 104 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 105 through 134 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 135 through 172 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 173 through 238 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 239 through 271 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 272 through 300 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 301 through 366 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 367 through 384 )

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