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- PDB-6fah: Molecular basis of the flavin-based electron-bifurcating caffeyl-... -

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Basic information

Entry
Database: PDB / ID: 6fah
TitleMolecular basis of the flavin-based electron-bifurcating caffeyl-CoA reductase reaction
Components(Caffeyl-CoA reductase-Etf complex subunit ...) x 3
KeywordsFLAVOPROTEIN / Acetogenic bacteria / bioenergetics / flavin-based electron bifurcation / electron-transfer protein/acyl-CoA dehydrogenase / ferredoxin
Function / homology
Function and homology information


caffeoyl-CoA reductase / fatty acid beta-oxidation using acyl-CoA dehydrogenase / acyl-CoA dehydrogenase activity / oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor / FAD binding / 4 iron, 4 sulfur cluster binding / electron transfer activity / metal ion binding / cytoplasm
Similarity search - Function
Electron transfer flavoprotein, beta-subunit, conserved site / Electron transfer flavoprotein beta-subunit signature. / Electron transfer flavoprotein, beta subunit / Electron transfer flavoprotein, alpha subunit, N-terminal / Electron transfer flavoprotein, beta subunit, N-terminal / Electron transfer flavoprotein domain / Electron transfer flavoprotein alpha subunit/FixB / Electron transfer flavoprotein, alpha/beta-subunit, N-terminal / Electron transfer flavoprotein, alpha subunit, C-terminal / Electron transfer flavoprotein FAD-binding domain ...Electron transfer flavoprotein, beta-subunit, conserved site / Electron transfer flavoprotein beta-subunit signature. / Electron transfer flavoprotein, beta subunit / Electron transfer flavoprotein, alpha subunit, N-terminal / Electron transfer flavoprotein, beta subunit, N-terminal / Electron transfer flavoprotein domain / Electron transfer flavoprotein alpha subunit/FixB / Electron transfer flavoprotein, alpha/beta-subunit, N-terminal / Electron transfer flavoprotein, alpha subunit, C-terminal / Electron transfer flavoprotein FAD-binding domain / Electron transfer flavoprotein domain / 4Fe-4S dicluster domain / Acyl-CoA dehydrogenases signature 1. / 4Fe-4S dicluster domain / Acyl-CoA dehydrogenases signature 2. / Acyl-CoA dehydrogenase, conserved site / Butyryl-Coa Dehydrogenase, subunit A; domain 1 / Acyl-CoA dehydrogenase/oxidase, N-terminal domain / Butyryl-CoA Dehydrogenase, subunit A, domain 2 / Butyryl-CoA Dehydrogenase, subunit A; domain 2 / Acyl-CoA dehydrogenase/oxidase C-terminal / Acyl-CoA dehydrogenase/oxidase, N-terminal / Acyl-CoA dehydrogenase, N-terminal domain / Acyl-CoA dehydrogenase, C-terminal domain / Acyl-CoA oxidase/dehydrogenase, middle domain / Acyl-CoA dehydrogenase, middle domain / Acyl-CoA dehydrogenase/oxidase, N-terminal domain superfamily / Butyryl-CoA Dehydrogenase, subunit A, domain 3 / Acyl-CoA oxidase/dehydrogenase, middle domain superfamily / Acyl-CoA dehydrogenase/oxidase, N-terminal and middle domain superfamily / Acyl-CoA dehydrogenase-like, C-terminal / TPP-binding domain / Butyryl-CoA Dehydrogenase, subunit A; domain 3 / DHS-like NAD/FAD-binding domain superfamily / HUPs / 4Fe-4S ferredoxin, iron-sulphur binding, conserved site / 4Fe-4S ferredoxin-type iron-sulfur binding region signature. / Rossmann-like alpha/beta/alpha sandwich fold / 4Fe-4S ferredoxin-type iron-sulfur binding domain profile. / 4Fe-4S ferredoxin-type, iron-sulphur binding domain / Up-down Bundle / Beta Barrel / Rossmann fold / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
FLAVIN-ADENINE DINUCLEOTIDE / IRON/SULFUR CLUSTER / Caffeyl-CoA reductase-Etf complex subunit CarC / Caffeyl-CoA reductase-Etf complex subunit CarD / Caffeyl-CoA reductase-Etf complex subunit CarE
Similarity search - Component
Biological speciesAcetobacterium woodii (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.133 Å
AuthorsDemmer, J.K. / Bertsch, J. / Oeppinger, C. / Wohlers, H. / Kayastha, K. / Demmer, U. / Ermler, U. / Mueller, V.
Funding support Germany, 1items
OrganizationGrant numberCountry
German Research Foundation Germany
CitationJournal: FEBS Lett. / Year: 2018
Title: Molecular basis of the flavin-based electron-bifurcating caffeyl-CoA reductase reaction.
Authors: Demmer, J.K. / Bertsch, J. / Oppinger, C. / Wohlers, H. / Kayastha, K. / Demmer, U. / Ermler, U. / Muller, V.
History
DepositionDec 15, 2017Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 24, 2018Provider: repository / Type: Initial release
Revision 1.1Feb 21, 2018Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2Jan 17, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_label_atom_id / _struct_conn_type.id
Revision 1.3Oct 1, 2025Group: Advisory / Derived calculations / Structure summary
Category: pdbx_entry_details / pdbx_modification_feature ...pdbx_entry_details / pdbx_modification_feature / pdbx_validate_close_contact / struct_conn / struct_conn_type

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Caffeyl-CoA reductase-Etf complex subunit CarE
B: Caffeyl-CoA reductase-Etf complex subunit CarD
C: Caffeyl-CoA reductase-Etf complex subunit CarC
D: Caffeyl-CoA reductase-Etf complex subunit CarC
E: Caffeyl-CoA reductase-Etf complex subunit CarE
F: Caffeyl-CoA reductase-Etf complex subunit CarD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)231,36123
Polymers224,5696
Non-polymers6,79217
Water00
1
A: Caffeyl-CoA reductase-Etf complex subunit CarE
B: Caffeyl-CoA reductase-Etf complex subunit CarD
C: Caffeyl-CoA reductase-Etf complex subunit CarC
D: Caffeyl-CoA reductase-Etf complex subunit CarC
E: Caffeyl-CoA reductase-Etf complex subunit CarE
F: Caffeyl-CoA reductase-Etf complex subunit CarD
hetero molecules

A: Caffeyl-CoA reductase-Etf complex subunit CarE
B: Caffeyl-CoA reductase-Etf complex subunit CarD
C: Caffeyl-CoA reductase-Etf complex subunit CarC
D: Caffeyl-CoA reductase-Etf complex subunit CarC
E: Caffeyl-CoA reductase-Etf complex subunit CarE
F: Caffeyl-CoA reductase-Etf complex subunit CarD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)462,72246
Polymers449,13712
Non-polymers13,58534
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,y,-z1
Buried area79260 Å2
ΔGint-821 kcal/mol
Surface area165410 Å2
MethodPISA
Unit cell
Length a, b, c (Å)213.740, 144.260, 102.840
Angle α, β, γ (deg.)90.00, 98.93, 90.00
Int Tables number5
Space group name H-MC121

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Components

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Caffeyl-CoA reductase-Etf complex subunit ... , 3 types, 6 molecules AEBFCD

#1: Protein Caffeyl-CoA reductase-Etf complex subunit CarE / Electron transfer flavoprotein large subunit / ETFLS / Electron transfer flavoprotein subunit alpha ...Electron transfer flavoprotein large subunit / ETFLS / Electron transfer flavoprotein subunit alpha / Alpha-ETF


Mass: 42530.805 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: 1 FAD; 2 Fe-S clusters
Source: (natural) Acetobacterium woodii (strain ATCC 29683 / DSM 1030 / JCM 2381 / KCTC 1655 / WB1) (bacteria)
Strain: ATCC 29683 / DSM 1030 / JCM 2381 / KCTC 1655 / WB1 / References: UniProt: H6LGM8, caffeoyl-CoA reductase
#2: Protein Caffeyl-CoA reductase-Etf complex subunit CarD / Electron transfer flavoprotein small subunit / ETFSS / Electron transfer flavoprotein subunit beta / Beta-ETF


Mass: 28265.518 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: 1 FAD
Source: (natural) Acetobacterium woodii (strain ATCC 29683 / DSM 1030 / JCM 2381 / KCTC 1655 / WB1) (bacteria)
Strain: ATCC 29683 / DSM 1030 / JCM 2381 / KCTC 1655 / WB1 / References: UniProt: H6LGM7, caffeoyl-CoA reductase
#3: Protein Caffeyl-CoA reductase-Etf complex subunit CarC / Caffeoyl-CoA reductase CarC / NADH-dependent caffeyl-CoA reduction


Mass: 41487.980 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: 1 FAD
Source: (natural) Acetobacterium woodii (strain ATCC 29683 / DSM 1030 / JCM 2381 / KCTC 1655 / WB1) (bacteria)
Strain: ATCC 29683 / DSM 1030 / JCM 2381 / KCTC 1655 / WB1 / References: UniProt: H6LGM6, caffeoyl-CoA reductase

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Non-polymers , 3 types, 17 molecules

#4: Chemical
ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE


Mass: 785.550 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C27H33N9O15P2 / Comment: FAD*YM
#5: Chemical
ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe4S4
#6: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO4

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.49 Å3/Da / Density % sol: 64.73 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: PEG 4000, Tris/HCl, Lithium sulphate

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Data collection

DiffractionMean temperature: 100 K / Ambient temp details: 100
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Jun 14, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3→50 Å / Num. obs: 40990 / % possible obs: 98.8 % / Redundancy: 3.3 % / Net I/σ(I): 8.1
Reflection shellResolution: 3→3.1 Å

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Processing

Software
NameVersionClassification
PHENIX(1.11.1_2575: ???)refinement
XSCALEdata scaling
XDSdata reduction
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4KPU, 4L1F

4kpu

4l1f


Resolution: 3.133→49.522 Å / SU ML: 0.43 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 33.21
RfactorNum. reflection% reflection
Rfree0.2862 2057 5.05 %
Rwork0.2341 --
obs0.2368 40730 75.17 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 3.133→49.522 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15591 0 385 0 15976
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01316270
X-RAY DIFFRACTIONf_angle_d1.89722023
X-RAY DIFFRACTIONf_dihedral_angle_d5.26310439
X-RAY DIFFRACTIONf_chiral_restr0.12499
X-RAY DIFFRACTIONf_plane_restr0.0122767
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.133-3.20580.8161500.6149808X-RAY DIFFRACTION24
3.2058-3.2860.6287470.4504979X-RAY DIFFRACTION29
3.286-3.37480.4023570.36151174X-RAY DIFFRACTION34
3.3748-3.47410.359770.35081437X-RAY DIFFRACTION42
3.4741-3.58620.33491040.3241879X-RAY DIFFRACTION55
3.5862-3.71430.3741310.32732480X-RAY DIFFRACTION73
3.7143-3.8630.33791480.28932949X-RAY DIFFRACTION86
3.863-4.03870.33031780.26383223X-RAY DIFFRACTION94
4.0387-4.25160.29931840.23953388X-RAY DIFFRACTION99
4.2516-4.51780.28181880.22383367X-RAY DIFFRACTION99
4.5178-4.86630.25191780.19953413X-RAY DIFFRACTION99
4.8663-5.35550.27411900.20723414X-RAY DIFFRACTION99
5.3555-6.12920.2791910.22973394X-RAY DIFFRACTION99
6.1292-7.71750.28641610.22323391X-RAY DIFFRACTION98
7.7175-49.52830.20561730.17693377X-RAY DIFFRACTION96
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°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)
16.70244.5147-4.66199.3711-1.55753.6383-0.5628-1.78922.6968-1.69811.5451-0.8774-0.57071.67-0.95331.9917-0.10850.07981.5938-0.40222.632-25.5941-119.2526-34.2627
23.34792.59250.27465.0589-0.92493.88972.4371-3.59352.04356.2041-0.99070.2959-1.28521.4441-1.454.3197-0.4483-0.20151.8444-0.4141.8991-14.4061-122.6428-30.4861
37.8229-4.43132.29732.949-1.64030.93620.99121.5123-2.36530.8136-2.14662.79651.3941-1.21911.07551.7908-0.43980.1682.5319-1.27392.6263-25.6145-103.5015-50.9461
47.99522.8949-4.78468.1093-0.42164.5578-0.34560.0332-1.2101-0.893-0.7921.1893-0.4747-0.07681.09251.6074-0.91070.04062.4569-0.56611.5024-39.7527-90.1969-53.1418
50.5085-0.94530.17321.7547-0.32190.0588-0.39892.2689-1.0382-1.24930.21241.33460.11190.29380.16822.2086-1.30510.15443.4453-1.0862.4265-44.5738-98.8521-46.0556
61.63721.71570.77133.66340.55421.3239-0.52640.9882-1.0288-0.92080.3989-0.08640.46670.0692-0.24770.8275-0.98370.01021.8151-0.2271.4748-34.2288-83.1893-39.0126
76.55252.4749-0.27765.5137-1.23714.1985-0.06470.8234-0.092-0.42420.394-0.4302-0.02570.2687-0.23160.9213-0.60670.23630.9219-0.29251.5741-22.1361-88.2119-18.1347
88.7775-7.4843-6.67766.8556.81437.7231-0.46010.6195-0.41380.73651.5308-2.68921.73070.6006-1.03011.3005-0.27270.10910.8521-0.31422.6898-17.3405-99.0162-17.6438
93.0731-3.55260.30186.78713.76947.04640.0249-0.14850.4381-1.80550.1549-0.9646-0.15820.2263-0.17982.0466-0.26020.54751.9049-1.38723.4774-21.3018-102.0569-29.3565
101.91761.09170.55254.4613-2.37312.5319-0.52330.8921-0.3516-1.16680.92550.14811.0643-0.2834-0.39811.4568-0.7510.34421.2292-0.38692.0887-29.8498-98.7369-25.7848
113.6806-3.20210.70513.32021.05195.32210.4459-1.6054-0.00130.9134-1.04051.16350.7165-1.25960.60551.1006-0.73780.06841.6731-0.5042.038-44.579-95.2951-18.4176
120.5331-0.14890.20730.11920.15670.66790.08310.0428-0.19330.0416-0.01570.09790.2462-0.1152-0.00560.8644-0.7378-0.03271.1118-0.03761.715-39.3537-90.0491-23.0304
136.06-3.8653-4.49176.14371.96493.9378-0.43721.3096-2.40481.2865-0.9643-0.9872.1287-0.81291.40471.3124-0.31380.16950.9493-0.25982.7671-16.4504-99.3854-11.2145
143.1413-3.82860.34846.4885-2.21012.33080.76021.4207-1.42960.3657-2.0774-0.12410.13481.23981.32261.1475-0.5910.50512.6885-0.70692.5178-13.0395-94.4391-38.7121
155.2002-3.6251-2.64255.84151.15211.4846-0.10231.60940.4393-0.2904-0.5816-0.108-0.2266-0.29950.66871.1449-0.7577-0.2912.68840.02511.1602-29.2415-58.9368-48.5341
169.6457-7.16176.96458.6825-3.73996.16231.59830.5558-3.1226-2.1296-0.42312.18651.30660.3786-1.15291.850.1003-0.15831.1944-0.14682.2044-25.681120.996634.627
175.2561-4.2083-3.53275.87924.01242.93270.88431.4501-2.615-4.06-1.16211.83732.5390.42760.28023.282-0.04850.21241.2576-0.5762.6908-14.699225.161831.0006
184.18125.4881.59668.02260.88462.39140.5016-2.09271.3173-1.009-1.01991.133-2.0534-1.28520.49871.82740.68450.31142.2918-0.44991.6381-26.23195.275850.6584
198.631.85542.95092.25440.64286.4362-0.6977-0.47480.4464-0.32370.06090.6117-0.993-0.83660.60331.50260.88130.01972.0970.61881.251-39.5389-11.731349.6223
205.44364.0782-1.56663.99341.35427.26160.7994-0.949-0.77561.795-0.1032-0.8511.55630.7998-0.73062.04050.96160.06282.25340.20631.2305-40.9347-4.818155.1197
217.045-1.45454.74569.39-3.22615.13920.0494-1.99770.25710.77340.12751.31871.50742.1005-0.17411.67141.10560.42813.02240.0281.7017-45.46580.458846.0224
221.2267-0.536-0.09712.54720.44320.6139-0.2431-0.47950.66050.55610.37820.1841-0.4053-0.24390.0670.85861.04070.16891.43370.47521.1051-34.4156-14.576839.0679
233.68560.66-0.11583.42370.81853.14390.2713-0.2181-0.1367-0.00880.1338-0.42050.32070.2648-0.0740.72290.59780.05230.57390.32171.1347-22.1884-9.332418.1375
245.06313.15693.63525.35774.45545.95880.4492-0.33480.5578-0.97130.1447-1.4961-0.7932-0.2957-0.50121.10240.27940.19730.65390.25011.9921-17.68441.237917.6799
259.10744.2092-3.4838.278-1.60741.3320.7317-0.93752.6036-0.80480.19410.6735-2.0981-0.3239-0.91811.53660.03830.53390.8082-0.25281.9062-21.60794.176429.4876
262.281-1.1145-0.09411.26330.06231.06720.0310.02440.5403-0.03630.0155-0.247-0.5252-0.1308-0.0091.15750.74590.15081.11050.30841.3614-30.04940.883825.7088
277.483-0.12970.01948.16844.6462.64390.00220.22760.3247-0.9868-0.52321.8322-0.4986-0.23820.52031.17790.80340.15051.72220.53551.6913-44.8201-2.706618.7864
280.36020.1703-0.45130.096-0.17620.7381-0.0349-0.02060.2882-0.02740.00060.0944-0.1679-0.16890.08920.77390.71030.05520.93110.35751.3355-39.5265-7.747123.0371
294.82462.40533.03562.93214.66357.6261-0.419-0.53731.9256-1.06590.1993-1.0474-2.6682-0.73010.22071.45330.37840.03450.69450.24072.0774-16.591.634211.2725
305.2685-3.61843.5863.8264-3.44394.28250.7805-1.07581.5909-2.3686-2.7988-2.48770.16550.30522.03051.20370.63350.03871.97960.30151.4501-13.3994-3.048738.479
313.20033.6113-0.21796.311-0.73565.44450.6712-1.14780.19720.6927-0.50060.4065-0.06640.2153-0.17761.16190.7060.33332.33880.42630.8584-28.7049-38.339649.0116
325.57630.638-1.20513.4348-0.92821.42610.0997-0.04270.67650.22770.3038-0.2771-0.2435-0.2258-0.25310.71750.2670.12840.3920.2720.8592-15.1737-18.79926.039
332.8148-1.5972.63184.1832-1.54883.9768-0.1607-0.1853-0.0017-0.15240.12520.4336-0.3011-0.36140.03420.29360.27480.03460.78370.54510.6272-33.0573-30.15672.2563
340.2041-0.1450.35980.22190.1892.1813-0.09760.32210.4047-0.45340.04270.2274-0.6165-0.17380.22490.56360.242-0.09030.59050.7940.7307-20.3418-22.3051-6.2028
350.0737-0.29160.1431.93790.85082.4725-0.05080.27690.3006-0.42840.03090.185-0.8077-0.3116-0.13460.5519-0.1164-0.2511.06420.96510.8448-27.3343-28.5173-23.247
360.6686-0.76171.35193.1062-2.164.8319-0.04160.23180.1158-0.071-0.1271-0.22220.00690.39170.2390.476-0-0.11370.91050.63980.5345-24.7204-30.3353-29.4199
370.4295-0.0451-0.52480.5731-0.02731.90360.01130.38370.3747-0.27670.13940.0992-0.367-0.1361-0.20860.3933-0.3713-0.16721.00020.75230.7222-29.3025-33.8511-21.942
381.2111-0.27960.06841.6352-0.52111.1465-0.07750.08030.40760.00310.48390.0067-0.1612-0.03980.5393-0.07950.4755-0.07580.14020.35280.2832-9.3392-35.85722.7217
390.24830.0511-0.29860.0842-0.09410.72130.01640.14230.0735-0.10320.28340.2816-0.1764-0.31490.2370.14570.0727-0.19330.43020.62030.4286-13.503-40.9017-5.5158
402.6593-0.21710.26815.29860.26441.589-0.11550.0828-0.36350.2548-0.0111-0.40210.41090.00540.0930.9237-0.316-0.07580.2953-0.02651.1072-15.8798-78.75-5.955
414.55492.191-2.40517.2521-0.12065.2706-0.31970.40310.3880.09160.47121.23660.4431-0.7049-0.20520.3298-0.1503-0.0470.67230.47930.8632-33.062-67.3989-1.868
421.39560.2505-0.57843.40990.3613.3552-0.0723-0.3299-0.54850.4610.0035-0.03860.9581-0.28050.25260.4788-0.18230.08060.28630.36090.8643-20.2055-75.22624.273
43-0.00760.0403-0.00991.4974-0.98421.8433-0.0254-0.2183-0.31380.3806-0.0140.07080.7784-0.0321-0.35190.71950.21710.17850.76240.99210.8525-25.6878-69.146824.883
440.08510.23090.27121.00150.10782.1640.0621-0.248-0.28190.42860.09040.02280.5569-0.1076-0.21150.46030.25170.07930.75660.78610.768-28.9153-63.83222.3371
451.19810.1679-0.11091.8906-0.51871.6181-0.19920.0096-0.54510.18070.2981-0.13040.24080.06360.2095-0.1106-0.346-0.12860.12530.2150.4015-9.3735-61.6858-2.6032
461.32180.51860.52961.0695-0.06641.74920.0268-0.1172-0.23020.04690.1920.23390.381-0.2417-0.19310.07340.06750.00530.29890.3770.4643-13.421-56.77395.6655
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'E' and (resid 12 through 42 )
2X-RAY DIFFRACTION2chain 'E' and (resid 43 through 59 )
3X-RAY DIFFRACTION3chain 'E' and (resid 60 through 76 )
4X-RAY DIFFRACTION4chain 'E' and (resid 77 through 123 )
5X-RAY DIFFRACTION5chain 'E' and (resid 124 through 142 )
6X-RAY DIFFRACTION6chain 'E' and (resid 143 through 329 )
7X-RAY DIFFRACTION7chain 'F' and (resid 1 through 75 )
8X-RAY DIFFRACTION8chain 'F' and (resid 76 through 93 )
9X-RAY DIFFRACTION9chain 'F' and (resid 94 through 105 )
10X-RAY DIFFRACTION10chain 'F' and (resid 106 through 144 )
11X-RAY DIFFRACTION11chain 'F' and (resid 145 through 158 )
12X-RAY DIFFRACTION12chain 'F' and (resid 159 through 187 )
13X-RAY DIFFRACTION13chain 'F' and (resid 188 through 213 )
14X-RAY DIFFRACTION14chain 'F' and (resid 214 through 231 )
15X-RAY DIFFRACTION15chain 'F' and (resid 232 through 256 )
16X-RAY DIFFRACTION16chain 'A' and (resid 12 through 42 )
17X-RAY DIFFRACTION17chain 'A' and (resid 43 through 59 )
18X-RAY DIFFRACTION18chain 'A' and (resid 60 through 76 )
19X-RAY DIFFRACTION19chain 'A' and (resid 77 through 96 )
20X-RAY DIFFRACTION20chain 'A' and (resid 97 through 123 )
21X-RAY DIFFRACTION21chain 'A' and (resid 124 through 142 )
22X-RAY DIFFRACTION22chain 'A' and (resid 143 through 329 )
23X-RAY DIFFRACTION23chain 'B' and (resid 1 through 75 )
24X-RAY DIFFRACTION24chain 'B' and (resid 76 through 93 )
25X-RAY DIFFRACTION25chain 'B' and (resid 94 through 105 )
26X-RAY DIFFRACTION26chain 'B' and (resid 106 through 144 )
27X-RAY DIFFRACTION27chain 'B' and (resid 145 through 158 )
28X-RAY DIFFRACTION28chain 'B' and (resid 159 through 187 )
29X-RAY DIFFRACTION29chain 'B' and (resid 188 through 213 )
30X-RAY DIFFRACTION30chain 'B' and (resid 214 through 231 )
31X-RAY DIFFRACTION31chain 'B' and (resid 232 through 256 )
32X-RAY DIFFRACTION32chain 'C' and (resid 1 through 20 )
33X-RAY DIFFRACTION33chain 'C' and (resid 21 through 47 )
34X-RAY DIFFRACTION34chain 'C' and (resid 48 through 99 )
35X-RAY DIFFRACTION35chain 'C' and (resid 100 through 163 )
36X-RAY DIFFRACTION36chain 'C' and (resid 164 through 191 )
37X-RAY DIFFRACTION37chain 'C' and (resid 192 through 229 )
38X-RAY DIFFRACTION38chain 'C' and (resid 230 through 341 )
39X-RAY DIFFRACTION39chain 'C' and (resid 342 through 378 )
40X-RAY DIFFRACTION40chain 'D' and (resid 1 through 20 )
41X-RAY DIFFRACTION41chain 'D' and (resid 21 through 47 )
42X-RAY DIFFRACTION42chain 'D' and (resid 48 through 90 )
43X-RAY DIFFRACTION43chain 'D' and (resid 91 through 191 )
44X-RAY DIFFRACTION44chain 'D' and (resid 192 through 229 )
45X-RAY DIFFRACTION45chain 'D' and (resid 230 through 341 )
46X-RAY DIFFRACTION46chain 'D' and (resid 342 through 378 )

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