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- PDB-7bvr: DgpB-DgpC complex apo -

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Basic information

Entry
Database: PDB / ID: 7bvr
TitleDgpB-DgpC complex apo
Components
  • AP_endonuc_2 domain-containing protein
  • DgpB
KeywordsLYASE / C-deglycosylation / sugar phosphate isomerase/epimerase
Function / homology
Function and homology information


Domain of unknown function DUF6379 / Domain of unknown function (DUF6379) / : / Xylose isomerase-like, TIM barrel domain / Xylose isomerase-like TIM barrel / Xylose isomerase-like superfamily
Similarity search - Domain/homology
: / DUF6379 domain-containing protein / Xylose isomerase-like TIM barrel domain-containing protein
Similarity search - Component
Biological specieshuman intestinal bacterium PUE (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsMori, T. / He, H. / Abe, I.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Nat Commun / Year: 2021
Title: C-Glycoside metabolism in the gut and in nature: Identification, characterization, structural analyses and distribution of C-C bond-cleaving enzymes.
Authors: Takahiro Mori / Takuto Kumano / Haibing He / Satomi Watanabe / Miki Senda / Toshio Moriya / Naruhiko Adachi / Sanae Hori / Yuzu Terashita / Masato Kawasaki / Yoshiteru Hashimoto / Takayoshi ...Authors: Takahiro Mori / Takuto Kumano / Haibing He / Satomi Watanabe / Miki Senda / Toshio Moriya / Naruhiko Adachi / Sanae Hori / Yuzu Terashita / Masato Kawasaki / Yoshiteru Hashimoto / Takayoshi Awakawa / Toshiya Senda / Ikuro Abe / Michihiko Kobayashi /
Abstract: C-Glycosides, in which a sugar moiety is linked via a carbon-carbon (C-C) bond to a non-sugar moiety (aglycone), are found in our food and medicine. The C-C bond is cleaved by intestinal microbes and ...C-Glycosides, in which a sugar moiety is linked via a carbon-carbon (C-C) bond to a non-sugar moiety (aglycone), are found in our food and medicine. The C-C bond is cleaved by intestinal microbes and the resulting aglycones exert various bioactivities. Although the enzymes responsible for the reactions have been identified, their catalytic mechanisms and the generality of the reactions in nature remain to be explored. Here, we present the identification and structural basis for the activation of xenobiotic C-glycosides by heterocomplex C-deglycosylation enzymes from intestinal and soil bacteria. They are found to be metal-dependent enzymes exhibiting broad substrate specificity toward C-glycosides. X-ray crystallographic and cryo-electron microscopic analyses, as well as structure-based mutagenesis, reveal the structural details of these enzymes and the detailed catalytic mechanisms of their remarkable C-C bond cleavage reactions. Furthermore, bioinformatic and biochemical analyses suggest that the C-deglycosylation enzymes are widely distributed in the gut, soil, and marine bacteria.
History
DepositionApr 11, 2020Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Apr 14, 2021Provider: repository / Type: Initial release
Revision 2.0Nov 17, 2021Group: Advisory / Atomic model ...Advisory / Atomic model / Author supporting evidence / Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / database_2 / pdbx_audit_support / pdbx_contact_author / pdbx_distant_solvent_atoms / pdbx_nonpoly_scheme / pdbx_refine_tls / pdbx_refine_tls_group / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_struct_sheet_hbond / pdbx_validate_close_contact / pdbx_validate_torsion / refine / refine_ls_restr / refine_ls_shell / reflns / software / struct_conf / struct_conn / struct_mon_prot_cis / struct_sheet / struct_sheet_order / struct_sheet_range
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.occupancy / _atom_site_anisotrop.U[1][1] / _atom_site_anisotrop.U[1][2] / _atom_site_anisotrop.U[1][3] / _atom_site_anisotrop.U[2][2] / _atom_site_anisotrop.U[2][3] / _atom_site_anisotrop.U[3][3] / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_distant_solvent_atoms.auth_seq_id / _pdbx_distant_solvent_atoms.neighbor_macromolecule_distance / _pdbx_nonpoly_scheme.asym_id / _pdbx_nonpoly_scheme.auth_seq_num / _pdbx_nonpoly_scheme.ndb_seq_num / _pdbx_nonpoly_scheme.pdb_seq_num / _pdbx_nonpoly_scheme.pdb_strand_id / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.value / _refine.B_iso_mean / _refine.ls_R_factor_R_free / _refine.ls_R_factor_R_work / _refine.ls_R_factor_obs / _refine.ls_number_reflns_R_free / _refine.ls_number_reflns_R_work / _refine.ls_number_reflns_obs / _refine.ls_percent_reflns_R_free / _refine.ls_percent_reflns_obs / _refine.overall_SU_ML / _refine.pdbx_overall_phase_error / _refine_ls_restr.dev_ideal / _refine_ls_shell.R_factor_R_free / _refine_ls_shell.R_factor_R_work / _refine_ls_shell.number_reflns_R_work / _refine_ls_shell.percent_reflns_obs / _reflns.B_iso_Wilson_estimate / _software.name / _software.version / _struct_conf.beg_auth_comp_id / _struct_conf.beg_auth_seq_id / _struct_conf.beg_label_comp_id / _struct_conf.beg_label_seq_id / _struct_conf.end_auth_comp_id / _struct_conf.end_auth_seq_id / _struct_conf.end_label_comp_id / _struct_conf.end_label_seq_id / _struct_conf.pdbx_PDB_helix_class / _struct_conf.pdbx_PDB_helix_length / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_auth_seq_id / _struct_mon_prot_cis.pdbx_omega_angle / _struct_sheet.number_strands
Description: Occupancy of atoms on special symmetry positions
Provider: author / Type: Coordinate replacement
Revision 2.1Oct 26, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 2.2Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: AP_endonuc_2 domain-containing protein
B: DgpB
C: AP_endonuc_2 domain-containing protein
D: DgpB
E: AP_endonuc_2 domain-containing protein
F: DgpB
G: AP_endonuc_2 domain-containing protein
H: DgpB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)219,85621
Polymers218,0768
Non-polymers1,78013
Water7,440413
1
A: AP_endonuc_2 domain-containing protein
B: DgpB
C: AP_endonuc_2 domain-containing protein
E: AP_endonuc_2 domain-containing protein
F: DgpB
G: AP_endonuc_2 domain-containing protein
H: DgpB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)203,55619
Polymers202,0147
Non-polymers1,54112
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9330 Å2
ΔGint-41 kcal/mol
Surface area36500 Å2
MethodPISA
2
A: AP_endonuc_2 domain-containing protein
B: DgpB
D: DgpB
E: AP_endonuc_2 domain-containing protein
F: DgpB
G: AP_endonuc_2 domain-containing protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)164,95216
Polymers163,5576
Non-polymers1,39410
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9100 Å2
ΔGint-39 kcal/mol
Surface area37160 Å2
MethodPISA
Unit cell
Length a, b, c (Å)86.516, 156.721, 158.931
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Protein , 2 types, 8 molecules ACEGBDFH

#1: Protein
AP_endonuc_2 domain-containing protein


Mass: 38457.039 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) human intestinal bacterium PUE (bacteria)
Gene: dgpC / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: A0A3Q9WXL1
#2: Protein
DgpB


Mass: 16062.067 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) human intestinal bacterium PUE (bacteria)
Gene: dgpB / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: A0A3Q9WUX0

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Non-polymers , 4 types, 426 molecules

#3: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#4: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mn / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical
ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES


Mass: 238.305 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C8H18N2O4S / Comment: pH buffer*YM
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 413 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.47 Å3/Da / Density % sol: 50.21 %
Crystal growTemperature: 313 K / Method: vapor diffusion, sitting drop / Details: 100 mM Tris (pH 8.5), 24% PEG4000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: BL-1A / Wavelength: 1.1 Å
DetectorType: DECTRIS EIGER2 X 4M / Detector: PIXEL / Date: Nov 10, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 2.6→46.89 Å / Num. obs: 67240 / % possible obs: 100 % / Redundancy: 7.1 % / Biso Wilson estimate: 38.07 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.115 / Net I/σ(I): 13.3
Reflection shellResolution: 2.6→2.66 Å / Redundancy: 6.6 % / Rmerge(I) obs: 0.628 / Mean I/σ(I) obs: 2.9 / Num. unique obs: 4482 / CC1/2: 0.821 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7DRD

7drd


Resolution: 2.6→46.89 Å / SU ML: 0.3184 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 23.5926
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2494 2008 2.99 %
Rwork0.1907 65141 -
obs0.1924 67149 99.95 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 40.48 Å2
Refinement stepCycle: LAST / Resolution: 2.6→46.89 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14649 0 103 413 15165
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002915072
X-RAY DIFFRACTIONf_angle_d0.642720365
X-RAY DIFFRACTIONf_chiral_restr0.04442175
X-RAY DIFFRACTIONf_plane_restr0.00432617
X-RAY DIFFRACTIONf_dihedral_angle_d14.19165588
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.6-2.670.33681430.23744605X-RAY DIFFRACTION99.98
2.67-2.740.29241380.22124569X-RAY DIFFRACTION100
2.74-2.820.25241450.21364600X-RAY DIFFRACTION100
2.82-2.910.27751350.22264591X-RAY DIFFRACTION100
2.91-3.010.29861440.21794628X-RAY DIFFRACTION100
3.01-3.130.31461460.21694603X-RAY DIFFRACTION100
3.13-3.280.26271390.19834618X-RAY DIFFRACTION99.96
3.28-3.450.2531460.19484636X-RAY DIFFRACTION100
3.45-3.660.25551360.19294638X-RAY DIFFRACTION100
3.66-3.950.25011460.18614651X-RAY DIFFRACTION100
3.95-4.340.20971470.16914674X-RAY DIFFRACTION99.98
4.34-4.970.22391430.16374685X-RAY DIFFRACTION100
4.97-6.260.27261500.19124731X-RAY DIFFRACTION100
6.26-46.890.19821500.17234912X-RAY DIFFRACTION99.47
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)
11.106521128170.537920362197-0.2664784968190.993860154544-0.2004976736640.595836838056-0.06982325471090.1044101964130.343061558914-0.0257769274950.05184696497740.181383551356-0.261517879421-0.02911095878270.01642049053750.3833212320490.0148924359575-0.02879597445790.2107377814330.05387006732260.3532981266019.6247917856221.054607715451.7079228313
21.868412521291.629662391540.7572898018191.599264312451.162950898032.43204734736-0.07364098982280.0210122249666-0.1008228209160.1360014108470.01218092664390.222019574999-0.1536912072040.01272557673220.04780185938430.469068197114-0.0436221814136-0.176989620070.4764475766610.2562178017790.664039414076-4.6176606350326.364205124224.4100163002
32.23653030393-0.198361905467-0.5165607577011.779687950030.5884592989033.1389737626-0.02606789632830.3492092445780.67177866421-0.2168620127970.05036853563150.0191290031279-0.655439821720.169592346377-0.02152768090280.499858211182-0.0932838285107-0.1065278037050.3183110517560.1334654272640.51125108745613.115505633432.820896064138.2943302553
41.29186771877-0.0254204855622-0.145533852543.5038942938-0.04439108615081.937513042130.05100088475130.3626386391360.105341015923-0.503016100339-0.100660884211-0.330391311327-0.05590392023920.06774086984960.003536815259070.271207355011-0.0376947592817-0.03440733421590.3147907486650.01636634248030.2299586917486.72009349669-5.269570117335.7705869554
53.00475679286-1.470465237760.4578548325098.0969025783-5.173380140633.39943462756-0.02846518198180.4394540037850.02037779318130.3279554399590.131848063466-0.5891677184310.1346455708710.0102764625624-0.09227642219190.3588266496540.0358024173685-0.02760333485260.190528055208-0.04324177020620.215883692125.84713804492-15.442600067539.3090502078
61.791960576710.968005491029-0.5149224240895.074647859791.711060607741.36056693874-0.116291558530.09866735433860.0400734742005-0.06350633751380.00677815008839-0.0548930853234-0.0894513477448-0.04738785887730.09721169831970.2961502010240.0060108942779-0.03683196504650.2503173132530.04204660922990.274479394717-0.206499309192-2.4338713112641.7502140867
70.355731124920.09641726726860.1876180740660.6396546066960.9097815176411.31819180576-0.0147702761091-0.0259124171874-0.08945744126140.2498096290450.0734255605615-0.08897213712590.2501140644630.0087810367996-0.04265798418580.3082088748760.00380789948619-0.01909226666930.226985294850.03403427598990.2761065633252.90254733788-3.2295430088748.1334309007
88.681365224474.32131088091-6.467366812246.05760227791-9.157652852292.01538931901-0.10415585478-0.1704330193750.124983902334-0.249295702182-0.19513966719-0.7607952758810.3416231829490.3726244793290.2993404859410.457954150817-0.009244055617110.009120698038930.299194882927-0.03030931963640.3494402798283.84019655308-21.091939939933.0456218969
91.58666370586-2.107902566770.01319579281155.728686498561.97267540661.42618909138-0.03853531344030.3090537262180.166455690585-0.2366087230270.01708123891340.0681898391562-0.236609762708-0.1452281664480.01416822439540.305888322471-0.05293427190510.00221941524530.2875726450690.06143074838630.250710085845-1.450281829891.8599209303937.2344221333
100.5460832820821.433187656611.365796263727.935266129050.9862287730235.013751656950.1739455720360.0918627897460.282402083428-0.490500022331-0.6549236788490.658043382897-0.672394656584-0.6392655061610.4325358438470.2719752773150.0223418183957-0.09215846102660.332992254634-0.01968636944480.411609361352-7.7992117920312.100962403641.3993549844
112.334654921632.9504491848-0.6716181917314.77862821962.066234685018.150092505710.1408990548620.365092904963-0.312209744492-0.7439746280220.00847093665194-0.5904168912120.227951569434-0.213098043036-0.1186128348670.3949629282750.02169177443850.02961378295790.271424045305-0.02793743875470.2845080192667.30788735374-10.382540724228.4246832505
122.208745681581.82972178788-0.2400502765642.931129169190.6928744149242.20682149407-0.1212098487430.151202247846-0.246424408639-0.05913398299730.0498677506355-0.1267762340610.0506123541749-0.2497879238190.09682486366580.3102384203440.0545397035490.02727126624240.227579810768-0.04230845395090.25827821865824.3315358406-24.239083496939.7236147756
132.65795880625-0.1452962259510.6187607156850.4860254914380.277551374810.8075094015920.1105649440340.01054481959960.0912680773257-0.0192460321247-0.0688799264979-0.100324166010.1470170466930.0740624350555-0.04295067234070.2926822442540.0295782608298-0.00602439292550.2355393677110.01119969252450.28621854195132.1482129317-21.342312531853.5131750178
142.34581021809-0.966497811807-0.3248926773031.594495025161.095723039524.106078221780.1701698177110.179597416607-0.0753573065678-0.22550761027-0.151484693092-0.2770992149510.3827616719920.322646574899-0.001482760913390.3391789780110.07838012630560.03847908245680.2403876709210.005546212651710.35112863222441.1583002834-35.365226765153.6071632892
154.224592666951.62328375051-0.4462811407293.38169678296-0.196439126784.18098101485-0.1272365486470.3595089755150.0106594248835-0.712491714806-0.163791787222-0.9897087800690.2861852694310.9321921569040.2501330449030.666121042050.1658272541290.1868514645640.5789311088820.0928358751640.55461581735349.8911644157-33.532734710621.7864788862
164.172841180171.76130558750.635012286566.58751697057-1.747626399513.37735226273-0.393191879874-0.1138741796070.0259215413401-0.823582700220.0268820732537-0.9281791932360.2934963064450.7726536561520.3550132098430.5308956772060.1649750935670.1647737692430.5294392035580.01262698152870.51537338338149.7564882302-31.779240053626.2833352502
171.47463569146-0.953999251377-0.2189734099592.51952132895-0.8767821049162.646849227090.04351289012270.26445280788-0.485548836345-0.350276136291-0.1469969145770.05615685713850.9473523662930.3101190493560.09703788459770.5353744520530.06582560157650.06029913130420.293830814588-0.06269129105990.44839166914334.4440953018-41.83580747137.5920425222
185.085136693582.42061900247-2.208419728447.51869996115-1.476913326614.14850761349-0.0725176667490.1132323071380.0758419816525-0.1741785613210.0883426916685-0.1961061814710.0238066770250.251928354448-0.04414872451680.422954583780.03116392368970.03351999740010.23449662976-0.05756342257690.31366041931330.9609209337-32.177279300138.6205427139
193.24606322282-1.77968694489-0.6251612560927.87317861896-4.938896764558.29098119838-0.09787564354280.195591500098-0.168491758566-0.6234978454220.373191500159-0.04242113890661.02358372971-0.177334203831-0.2444211189750.395099830720.0407280590322-0.02462320018280.32062921946-0.08046348129230.30493321754123.6366263874-36.022101506732.851840493
200.225364067616-0.02912162414740.4256273674812.688080845090.2488981103310.792548285942-0.0007027900641040.2011079851680.129442560261-0.4238243299390.0325317477756-0.209521915481-0.1142705386490.289867981828-0.03762482501290.331592233382-0.04191346347310.1079370901570.3610756988370.04949491883370.32651909915240.1017753143-1.4060676193639.9837677205
216.84086922123.45530803682-2.555453484096.6946167294-3.576897824349.89112687260.3132720707730.3689164220480.2138280239750.193257342051-0.217855926758-0.599677090336-0.7860109798580.371025179762-0.1204524318730.311420369204-0.03967119169960.02085345476060.3066233965280.03666005970240.30692442866945.68261412954.8449183586243.2650781197
221.708711208710.6223292764050.05209486940723.51278372497-0.3550328889471.510248817140.09025452074460.287319151960.105649134594-0.306333941747-0.151928424537-0.0016001422594-0.1751497228680.414110435660.06624275029890.286196191522-0.0231367406470.06658090992240.3199741882530.04547583190360.24860580830542.721506119-1.7391529741943.5939950567
234.50734369321-5.719480727772.961014454139.95592762479-3.660174533462.517333824620.2834872853950.6972309450550.129698055626-0.366903960698-0.619807316979-0.417335281680.04152169230840.5340797000830.3128985523280.3619336280350.03258064684880.1245249829670.43117621950.0152451912590.37655024903246.3279296955-8.4496622067637.4322259073
241.15392212975-0.5438190540090.6169214070010.179332750476-0.5902613542081.300029970910.0204620293301-0.00315974826926-0.04260846739370.00489538001776-0.04316187924930.01801173954470.07547896225060.01987215789650.02677401216470.246105447861-0.0210552896836-0.0004719380060910.1600133397420.01264727824970.290093925796.83031138508-18.205178548566.4466299893
251.907057397430.885417236516-0.1146173008941.29764019695-1.22185029762.29251437192-0.0241918330646-0.07425547853480.0507762472115-0.1001402533560.04264310878310.335352888075-0.0287393994322-0.221775956276-0.01235896848370.297138136962-0.0109588172173-0.003289202149410.230364603574-0.01174723448030.384603401747-8.38173237523-25.324731046961.2355923279
263.43753238242-1.46158349308-0.8216960362652.563189838061.203930309512.763145055220.223541636651-0.1208897142370.4645596986960.132748841305-0.1330421239330.109260531639-0.160779883395-0.381124139206-0.0851953025240.428090933167-0.05727974998620.1214921039580.3693992029870.001764214792540.33218685175-15.9556914583-21.104181344191.2447119528
271.327983190021.11652287987-0.1548983789651.269445621870.481608176233.17349965802-0.0116569601878-0.191961651283-0.3867864345250.119100781687-0.1450880185370.08281935622410.625090172879-0.04746304476450.1506076470760.366300000171-0.008016666825310.0261423348360.2098663020570.04581402168010.410589977759-5.19497377954-35.183431104676.6376009319
282.738978396471.253292724931.129782422423.827607398375.810001651169.023655076670.391938998941-0.104958270404-0.04298114526740.513751060796-0.102777209807-0.2613306658430.444638958142-0.470392021393-0.3032044767350.455608557272-0.01545039211540.06248028132850.2003626205420.08764237899620.3175188706451.85638576849-27.653165438576.3156998538
293.280480785491.788425566961.412979270732.754033162273.187640203967.178255239080.165939686926-0.0568207784422-0.4564290292350.5601830602580.187967480405-0.008373424491690.6029415831380.370285724439-0.2755313343160.312415471825-0.0217966842405-0.05770411629190.2357823046230.09807474707980.4041232632647.03725385497-34.182298486581.66069086
307.441764815520.7377265060671.33071404926.87336562925-0.7884103287282.9822758363-0.187958613902-0.414577060113-0.00762831043030.1542407861850.397939836980.108167619658-0.0342558800386-0.966679660334-0.180556993040.336450354049-0.004572036408590.1316971307520.3939317606290.07019093122160.284009816859-0.781903368946-6.0285881039483.0347400987
312.355939134833.03814947313-1.223210215416.97394218051-1.720697740841.7534638118-0.164764334242-0.03452974283560.0273618392878-0.1899891441950.0616994951874-0.4852589060220.02228322900520.1682643706570.05954460562740.3766730238430.01803652583270.01782687509150.241029171768-0.01774108120040.3255080727314.309678899912.60394980278.4965974362
322.378505033481.75919598543-0.009881359538992.08755267226-0.2255020608361.637020173610.080777918505-0.1027735516070.3841235318240.485702897390.02223033866860.26436216793-0.380099497765-0.142742030691-0.1054627330710.3662764364270.04916500345430.05455374032050.1733842914-0.004590783012020.3238157831482.847770837323.895138865475.0171421171
330.8951400426120.5982779406682.007162244153.106269893731.977965879856.069990712580.0534915000454-0.1633649026580.369113699891-0.298613825365-0.1093679687180.0530437470778-0.805856265995-0.1967467025120.04287201955760.358082118752-0.01071437424590.06167033178810.227566694047-0.001490274971110.377353431351.7785737372810.293360468470.3767829918
342.157348866510.08789969121260.7916058712345.36786869163-1.344421607032.13523684230.1157151302240.0277868770229-0.0605352236285-0.224684592986-0.103153487763-0.243464470044-0.19194625045-0.05127363582960.007314733899270.2099934451430.02634688988740.08234790668840.1808402737280.001429730526070.2178779623025.845991914421.9327227897569.9872737025
353.7486872102-1.820988073372.882111970657.85357142191-7.739497909978.00664170567-0.00308589325699-0.2890706087250.4628323542310.96425630032-0.26180343507-0.552696587617-0.8002682253590.2526812485210.2457962291750.674880816076-0.0325767760628-0.02300518426010.253408652823-0.1318471478060.6274145766311.087602614420.296758241483.1192775557
363.391643473711.79144829132.934912231842.76412651111.973436417163.937407592610.0486023483149-0.317523316480.1544575186860.245527497533-0.09057413613060.23305830915-0.114454804759-0.3950156855640.05321678791410.2924926641340.03460939304430.1119459441590.241391343129-0.004379092694240.339804127565-5.85499987218-1.5091336276677.1833137933
375.351523742896.521817054315.3664420660310.00521756485.126765862836.40074463990.2468183681410.03133735789110.4766304603930.503352581608-0.543196732698-0.2215893727860.0481304180046-0.007468434877940.2596062407460.488504476229-0.0255945905201-0.0733867535280.3494874387230.02734194687320.28474438429311.04184178369.6280514317887.1544209381
380.71080454465-0.1793518574680.2364800069860.552759169124-0.2294656656050.8928953149510.03877409182360.01497827227750.2175731954330.097463928091-0.0797607067757-0.0895314966785-0.199289848850.09617299257220.03545904209030.366097253109-0.05010281791980.02316702930670.2423421258550.02368279238170.32076990574536.066916202511.140794088768.2033523445
390.538826468080.1972519519980.1029112619011.04336803561.236691786791.48420925377-0.06734956322820.07590713146680.10651520477-0.09027513469530.141007156057-0.268262845012-0.2247495333720.389165569639-0.05495243835690.430162830478-0.144874586734-0.01595980845390.4506373629070.08427005808820.45957958034351.546877980818.60328256964.4180586998
402.84542424768-0.2544858872340.154827784543.50780023936-1.646488931886.20597364284-0.03114203639140.342605810273-0.316736675177-0.166008522063-0.150700030768-0.5358077483470.1935500897991.401896724710.150759204530.459607153497-0.0100870261903-0.002230408353860.646307521924-0.03825711181820.3612631280156.911253644113.03963095295.3369242642
411.400265031710.3232178776960.3613148397381.5673391738-0.6742347213452.986776876510.0879270819469-0.1773341313010.5715282785410.267204927848-0.100594660546-0.109925734665-1.030531000810.798389465307-0.02761903779620.64290110305-0.189540091569-0.03355069055860.390717056931-0.003859437538450.45403933091447.344499842627.487176472680.2123452431
422.38092924855-0.102341537780.4435624396923.98030697398-0.7104571009532.03340141958-0.202481447938-0.03213452813560.224443413180.3298826728080.3144090914360.226137920845-0.7109192075550.230335701423-0.1605298027280.549184994179-0.0924635600849-0.03650365433010.2872145948290.03419677940390.38124104566640.474721555520.027262997278.8757611977
436.772526144370.803102718182-0.4184280037872.007764046721.428631163756.360483558010.02726465652170.0489117253030.8118600585730.3057819224180.1569883000160.158358208968-1.05985148399-0.0362842015317-0.1750139832780.528374972294-0.04179818313580.05030909573310.2709424910420.008943290194890.34384897177934.807829302826.23004628984.3513409673
440.7109026090370.975796769310.5526329328023.588183416461.016676107431.92467838961-0.0497010588346-0.04439662975270.121530881480.077810296666-0.01100946296690.223310976757-0.221934569580.1154768589850.04844531583710.3062316921820.0267751163165-0.02138876692950.2598720258060.03097324182020.28102557819634.3443152226-12.341604624980.6616975747
451.08868287384-0.4187116435580.7303442282531.98029541090.5165520414112.037046849360.0110065548022-0.259406853079-0.129514612649-0.0158433791167-0.00893924617031-0.229483612526-0.132694468864-0.005539708870480.009005286228380.251929755896-0.0317314977798-0.007546956591060.2347534444290.05264627948330.21065246254836.4354892625-10.515881710775.5468457326
462.686121655331.48007944987-2.435915826042.75021920126-0.4457963442665.95139128965-0.0493999110635-0.0829746674571-0.08564380447330.0544881650953-0.0954202690410.002959594430140.2872960009410.3903598364670.1607809478630.2321734228550.0127655671754-0.03264401644990.1843896277810.009481731649210.24629721659342.2818916844-16.349106010572.048540077
471.99176745999-1.0246889415-0.6635320085793.441206608113.167564341632.900884114470.280372217977-0.04387071093820.198369554478-0.289005927279-0.2964509417620.106283564003-0.3054002441340.2187720111530.002872971595320.2443510082830.0376618861231-0.05885429810010.2220630681140.08528800216390.28274218955236.8573040346-9.2074027727870.4764496369
486.56239823987-0.609635005091-2.823936786883.449272937115.594844572569.621409787460.384205644459-0.2422517698190.07708075487630.618359824397-0.3586392682720.7146118584420.344052593791-0.146814569387-0.011901827390.560079449397-0.0364470860109-0.001988514854550.2453949108980.1157173563130.55868292883430.5328885335-28.174656931982.2311002787
492.730669875153.43231699797-1.494611791826.77172514724-2.726439658542.852845543330.268930974629-0.497518781571-0.003270341380960.699644628172-0.332892009653-0.11921687742-0.1448210292310.4587347942980.08900116990760.3366542359220.0465147340817-0.06162363583140.3585793632510.05341325579250.32873884593944.6257549872-8.9636246457779.7649109512
503.08442602682.53080065807-1.364618056165.57601954702-1.678067114715.516724318860.205269399307-0.562626865128-0.2116716481830.328660281561-0.30948201733-1.00258124657-0.4815208820121.059800473060.09762894694210.315775708023-0.0324445704449-0.1355939830760.418285615165-0.05243732712060.47035477588154.4535187438-1.7333430123276.3019522383
518.988862709666.50688138683-2.469397136098.27256983305-2.4177881892.010132596070.277467662438-0.86382756691-0.2305562513740.74748170892-0.4167179530810.2939057985370.312717170291-0.5279195176140.138382030120.411066669663-0.04225424559430.05460815147930.5703848468580.04316614111370.2980599811331.5218168927-17.28985253387.6228244377
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 2 through 177 )AA2 - 1771 - 176
22chain 'A' and (resid 178 through 245 )AA178 - 245177 - 244
33chain 'A' and (resid 246 through 324 )AA246 - 324245 - 323
44chain 'B' and (resid 3 through 25 )BE3 - 251 - 23
55chain 'B' and (resid 26 through 34 )BE26 - 3424 - 32
66chain 'B' and (resid 35 through 70 )BE35 - 7033 - 68
77chain 'B' and (resid 71 through 97 )BE71 - 9769 - 95
88chain 'B' and (resid 98 through 105 )BE98 - 10596 - 103
99chain 'B' and (resid 106 through 121 )BE106 - 121104 - 119
1010chain 'B' and (resid 122 through 133 )BE122 - 133120 - 131
1111chain 'B' and (resid 134 through 141 )BE134 - 141132 - 139
1212chain 'C' and (resid 2 through 34 )CI2 - 341 - 33
1313chain 'C' and (resid 35 through 108 )CI35 - 10834 - 107
1414chain 'C' and (resid 109 through 177 )CI109 - 177108 - 176
1515chain 'C' and (resid 178 through 222 )CI178 - 222177 - 221
1616chain 'C' and (resid 223 through 245 )CI223 - 245222 - 244
1717chain 'C' and (resid 246 through 289 )CI246 - 289245 - 288
1818chain 'C' and (resid 290 through 307 )CI290 - 307289 - 306
1919chain 'C' and (resid 308 through 324 )CI308 - 324307 - 323
2020chain 'D' and (resid 4 through 54 )DM4 - 541 - 51
2121chain 'D' and (resid 55 through 70 )DM55 - 7052 - 67
2222chain 'D' and (resid 71 through 121 )DM71 - 12168 - 118
2323chain 'D' and (resid 122 through 141 )DM122 - 141119 - 138
2424chain 'E' and (resid 2 through 107 )EP2 - 1071 - 106
2525chain 'E' and (resid 108 through 177 )EP108 - 177107 - 176
2626chain 'E' and (resid 178 through 245 )EP178 - 245177 - 244
2727chain 'E' and (resid 246 through 289 )EP246 - 289245 - 288
2828chain 'E' and (resid 290 through 307 )EP290 - 307289 - 306
2929chain 'E' and (resid 308 through 324 )EP308 - 324307 - 323
3030chain 'F' and (resid 3 through 12 )FT3 - 121 - 10
3131chain 'F' and (resid 13 through 25 )FT13 - 2511 - 23
3232chain 'F' and (resid 26 through 54 )FT26 - 5424 - 52
3333chain 'F' and (resid 55 through 80 )FT55 - 8053 - 78
3434chain 'F' and (resid 81 through 97 )FT81 - 9779 - 95
3535chain 'F' and (resid 98 through 105 )FT98 - 10596 - 103
3636chain 'F' and (resid 106 through 133 )FT106 - 133104 - 131
3737chain 'F' and (resid 134 through 142 )FT134 - 142132 - 140
3838chain 'G' and (resid 2 through 107 )GW2 - 1071 - 106
3939chain 'G' and (resid 108 through 177 )GW108 - 177107 - 176
4040chain 'G' and (resid 178 through 245 )GW178 - 245177 - 244
4141chain 'G' and (resid 246 through 289 )GW246 - 289245 - 288
4242chain 'G' and (resid 290 through 307 )GW290 - 307289 - 306
4343chain 'G' and (resid 308 through 324 )GW308 - 324307 - 323
4444chain 'H' and (resid 3 through 25 )HAA3 - 251 - 23
4545chain 'H' and (resid 26 through 43 )HAA26 - 4324 - 41
4646chain 'H' and (resid 44 through 80 )HAA44 - 8042 - 78
4747chain 'H' and (resid 81 through 97 )HAA81 - 9779 - 95
4848chain 'H' and (resid 98 through 105 )HAA98 - 10596 - 103
4949chain 'H' and (resid 106 through 121 )HAA106 - 121104 - 119
5050chain 'H' and (resid 122 through 133 )HAA122 - 133120 - 131
5151chain 'H' and (resid 134 through 141 )HAA134 - 141132 - 139

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