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- PDB-7ff9: Pseudomonas aeruginosa Virulence Factor Regulator with cAMP ligan... -

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Basic information

Entry
Database: PDB / ID: 7ff9
TitlePseudomonas aeruginosa Virulence Factor Regulator with cAMP ligand and Cl(triethylphosphine)gold(I)
ComponentscAMP-activated global transcriptional regulator Vfr
KeywordsDNA BINDING PROTEIN / auranofin / virulence / cyclic AMP receptor protein
Function / homology
Function and homology information


DNA-binding transcription repressor activity / DNA-binding transcription activator activity / cAMP binding / protein-DNA complex / sequence-specific DNA binding / transcription cis-regulatory region binding / DNA-binding transcription factor activity / DNA-templated transcription / positive regulation of DNA-templated transcription / cytosol
Similarity search - Function
helix_turn_helix, cAMP Regulatory protein / Transcription regulator HTH, Crp-type, conserved site / Crp-type HTH domain signature. / : / Crp-like helix-turn-helix domain / Crp-type HTH domain profile. / Crp-type HTH domain / Cyclic nucleotide-binding domain signature 2. / Cyclic nucleotide-binding domain signature 1. / Cyclic nucleotide-binding, conserved site ...helix_turn_helix, cAMP Regulatory protein / Transcription regulator HTH, Crp-type, conserved site / Crp-type HTH domain signature. / : / Crp-like helix-turn-helix domain / Crp-type HTH domain profile. / Crp-type HTH domain / Cyclic nucleotide-binding domain signature 2. / Cyclic nucleotide-binding domain signature 1. / Cyclic nucleotide-binding, conserved site / Cyclic nucleotide-monophosphate binding domain / Cyclic nucleotide-binding domain / cAMP/cGMP binding motif profile. / Cyclic nucleotide-binding domain / Cyclic nucleotide-binding domain superfamily / RmlC-like jelly roll fold / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily
Similarity search - Domain/homology
: / ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE / cAMP-activated global transcriptional regulator Vfr
Similarity search - Component
Biological speciesPseudomonas aeruginosa PAO1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsChew, B.L.A. / Luo, D.
Funding support Singapore, 1items
OrganizationGrant numberCountry
Ministry of Education (MoE, Singapore)2016-T2-2-097 Singapore
CitationJournal: Comput Struct Biotechnol J / Year: 2023
Title: Structural basis for the inhibitory mechanism of auranofin and gold(I) analogues against Pseudomonas aeruginosa global virulence factor regulator Vfr.
Authors: Zhang, Y. / Chew, B.L.A. / Wang, J. / Yuan, M. / Yam, J.K.H. / Luo, D. / Yang, L.
History
DepositionJul 23, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 27, 2022Provider: repository / Type: Initial release
Revision 1.1Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 2.0Mar 5, 2025Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Refinement description / Structure summary
Category: atom_site / citation ...atom_site / citation / citation_author / pdbx_entry_details / pdbx_nonpoly_scheme / struct_ncs_dom_lim
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 / _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 / _pdbx_entry_details.has_protein_modification / _pdbx_nonpoly_scheme.auth_seq_num

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: cAMP-activated global transcriptional regulator Vfr
B: cAMP-activated global transcriptional regulator Vfr
C: cAMP-activated global transcriptional regulator Vfr
D: cAMP-activated global transcriptional regulator Vfr
E: cAMP-activated global transcriptional regulator Vfr
F: cAMP-activated global transcriptional regulator Vfr
G: cAMP-activated global transcriptional regulator Vfr
H: cAMP-activated global transcriptional regulator Vfr
hetero molecules


Theoretical massNumber of molelcules
Total (without water)200,31264
Polymers190,7888
Non-polymers9,52456
Water12,178676
1
A: cAMP-activated global transcriptional regulator Vfr
B: cAMP-activated global transcriptional regulator Vfr
hetero molecules


Theoretical massNumber of molelcules
Total (without water)50,30518
Polymers47,6972
Non-polymers2,60816
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: cAMP-activated global transcriptional regulator Vfr
D: cAMP-activated global transcriptional regulator Vfr
hetero molecules


Theoretical massNumber of molelcules
Total (without water)50,36618
Polymers47,6972
Non-polymers2,66916
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: cAMP-activated global transcriptional regulator Vfr
F: cAMP-activated global transcriptional regulator Vfr
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,90114
Polymers47,6972
Non-polymers2,20412
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
G: cAMP-activated global transcriptional regulator Vfr
H: cAMP-activated global transcriptional regulator Vfr
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,74014
Polymers47,6972
Non-polymers2,04312
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)49.738, 87.615, 104.973
Angle α, β, γ (deg.)79.039, 77.872, 75.402
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and ((resid 15 and (name N or name...
d_2ens_1(chain "C" and ((resid 15 and (name N or name...
d_3ens_1(chain "E" and ((resid 15 and (name N or name...
d_4ens_1(chain "G" and ((resid 15 and (name N or name...
d_1ens_2(chain "B" and ((resid 22 through 24 and (name N...
d_2ens_2(chain "D" and ((resid 22 through 24 and (name N...
d_3ens_2(chain "F" and ((resid 22 through 24 and (name N...
d_4ens_2(chain "H" and ((resid 22 through 24 and (name N...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1LYSLYSLYSLYSAA1511
d_12ens_1HISHISHISHISAA1915
d_13ens_1HISHISARGARGAA21 - 3717 - 33
d_14ens_1GLUGLUILEILEAA39 - 4535 - 41
d_15ens_1GLYGLYGLYGLYAA47 - 5843 - 54
d_16ens_1METMETGLUGLUAA61 - 7957 - 75
d_17ens_1GLNGLNGLUGLUAA85 - 11681 - 112
d_18ens_1LEULEULEULEUAA118114
d_19ens_1THRTHRGLNGLNAA120 - 157116 - 153
d_110ens_1PROPROTHRTHRAA159 - 173155 - 169
d_111ens_1GLNGLNGLYGLYAA175 - 178171 - 174
d_112ens_1ILEILESERSERAA180 - 184176 - 180
d_113ens_1GLUGLUGLUGLUAA186182
d_114ens_1VALVALVALVALAA188 - 203184 - 199
d_115ens_1GLYGLYGLYGLYAA205201
d_116ens_1THRTHRPHEPHEAA207 - 211203 - 207
d_21ens_1LYSLYSLYSLYSCC1511
d_22ens_1HISHISHISHISCC1915
d_23ens_1HISHISARGARGCC21 - 3717 - 33
d_24ens_1GLUGLUILEILECC39 - 4535 - 41
d_25ens_1GLYGLYGLYGLYCC47 - 5843 - 54
d_26ens_1METMETGLUGLUCC61 - 7957 - 75
d_27ens_1GLNGLNGLUGLUCC85 - 11681 - 112
d_28ens_1LEULEULEULEUCC118114
d_29ens_1THRTHRGLNGLNCC120 - 157116 - 153
d_210ens_1PROPROTHRTHRCC159 - 173155 - 169
d_211ens_1GLNGLNGLYGLYCC175 - 178171 - 174
d_212ens_1ILEILESERSERCC180 - 184176 - 180
d_213ens_1GLUGLUGLUGLUCC186182
d_214ens_1VALVALVALVALCC188 - 203184 - 199
d_215ens_1GLYGLYGLYGLYCC205201
d_216ens_1THRTHRPHEPHECC207 - 211203 - 207
d_31ens_1LYSLYSLYSLYSEE1511
d_32ens_1HISHISHISHISEE1915
d_33ens_1HISHISARGARGEE21 - 3717 - 33
d_34ens_1GLUGLUILEILEEE39 - 4535 - 41
d_35ens_1GLYGLYGLYGLYEE47 - 5843 - 54
d_36ens_1METMETGLUGLUEE61 - 7957 - 75
d_37ens_1GLNGLNGLUGLUEE85 - 11681 - 112
d_38ens_1LEULEULEULEUEE118114
d_39ens_1THRTHRGLNGLNEE120 - 157116 - 153
d_310ens_1PROPROTHRTHREE159 - 173155 - 169
d_311ens_1GLNGLNGLYGLYEE175 - 178171 - 174
d_312ens_1ILEILESERSEREE180 - 184176 - 180
d_313ens_1GLUGLUGLUGLUEE186182
d_314ens_1VALVALVALVALEE188 - 203184 - 199
d_315ens_1GLYGLYGLYGLYEE205201
d_316ens_1THRTHRPHEPHEEE207 - 211203 - 207
d_41ens_1LYSLYSLYSLYSGG1511
d_42ens_1HISHISHISHISGG1915
d_43ens_1HISHISARGARGGG21 - 3717 - 33
d_44ens_1GLUGLUILEILEGG39 - 4535 - 41
d_45ens_1GLYGLYGLYGLYGG47 - 5843 - 54
d_46ens_1METMETGLUGLUGG61 - 7957 - 75
d_47ens_1GLNGLNGLUGLUGG85 - 11681 - 112
d_48ens_1LEULEULEULEUGG118114
d_49ens_1THRTHRGLNGLNGG120 - 157116 - 153
d_410ens_1PROPROTHRTHRGG159 - 173155 - 169
d_411ens_1GLNGLNGLYGLYGG175 - 178171 - 174
d_412ens_1ILEILESERSERGG180 - 184176 - 180
d_413ens_1GLUGLUGLUGLUGG186182
d_414ens_1VALVALVALVALGG188 - 203184 - 199
d_415ens_1GLYGLYGLYGLYGG205201
d_416ens_1THRTHRPHEPHEGG207 - 211203 - 207
d_11ens_2ARGARGILEILEBB22 - 4518 - 41
d_12ens_2GLYGLYGLUGLUBB47 - 7943 - 75
d_13ens_2GLNGLNALAALABB85 - 9381 - 89
d_14ens_2VALVALSERSERBB95 - 11191 - 107
d_15ens_2GLNGLNSERSERBB113 - 115109 - 111
d_16ens_2ILEILETHRTHRBB117 - 133113 - 129
d_17ens_2LYSLYSALAALABB135 - 140131 - 136
d_18ens_2LEULEULEULEUBB142 - 155138 - 151
d_19ens_2ALAALASERSERBB161 - 184157 - 180
d_110ens_2GLUGLUVALVALBB186 - 203182 - 199
d_111ens_2THRTHRPHEPHEBB207 - 211203 - 207
d_21ens_2ARGARGILEILEDD22 - 4518 - 41
d_22ens_2GLYGLYGLUGLUDD47 - 7943 - 75
d_23ens_2GLNGLNALAALADD85 - 9381 - 89
d_24ens_2VALVALSERSERDD95 - 11191 - 107
d_25ens_2GLNGLNSERSERDD113 - 115109 - 111
d_26ens_2ILEILETHRTHRDD117 - 133113 - 129
d_27ens_2LYSLYSALAALADD135 - 140131 - 136
d_28ens_2LEULEULEULEUDD142 - 155138 - 151
d_29ens_2ALAALASERSERDD161 - 184157 - 180
d_210ens_2GLUGLUVALVALDD186 - 203182 - 199
d_211ens_2THRTHRPHEPHEDD207 - 211203 - 207
d_31ens_2ARGARGILEILEFF22 - 4518 - 41
d_32ens_2GLYGLYGLUGLUFF47 - 7943 - 75
d_33ens_2GLNGLNALAALAFF85 - 9381 - 89
d_34ens_2VALVALSERSERFF95 - 11191 - 107
d_35ens_2GLNGLNSERSERFF113 - 115109 - 111
d_36ens_2ILEILETHRTHRFF117 - 133113 - 129
d_37ens_2LYSLYSALAALAFF135 - 140131 - 136
d_38ens_2LEULEULEULEUFF142 - 155138 - 151
d_39ens_2ALAALASERSERFF161 - 184157 - 180
d_310ens_2GLUGLUVALVALFF186 - 203182 - 199
d_311ens_2THRTHRPHEPHEFF207 - 211203 - 207
d_41ens_2ARGARGILEILEHH22 - 4518 - 41
d_42ens_2GLYGLYGLUGLUHH47 - 7943 - 75
d_43ens_2GLNGLNALAALAHH85 - 9381 - 89
d_44ens_2VALVALSERSERHH95 - 11191 - 107
d_45ens_2GLNGLNSERSERHH113 - 115109 - 111
d_46ens_2ILEILETHRTHRHH117 - 133113 - 129
d_47ens_2LYSLYSALAALAHH135 - 140131 - 136
d_48ens_2LEULEULEULEUHH142 - 155138 - 151
d_49ens_2ALAALASERSERHH161 - 184157 - 180
d_410ens_2GLUGLUVALVALHH186 - 203182 - 199
d_411ens_2THRTHRPHEPHEHH207 - 211203 - 207

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(0.996776310486, -0.0786149854464, -0.016020952451), (0.0788702790966, 0.99675681141, 0.0159792985514), (0.0147127811578, -0.0171913632455, 0.999743962773)-0.940071066989, -33.3677087146, 50.9872810686
2given(0.999943253456, -0.00907858307419, -0.00557397501464), (-0.00901080949093, -0.999886602388, 0.0120659719037), (-0.00568288486748, -0.0120150611745, -0.999911667661)21.8420332691, 38.2325165895, 1.65638840997
3given(0.996819238447, -0.0761906327017, -0.0233750582987), (-0.0760417352251, -0.997078674047, 0.00719529464153), (-0.0238549861855, -0.00539492813095, -0.999700872454)-1.23622300925, -12.9511197463, -49.4422766802
4given(0.998609986969, 0.0393229316736, -0.0350970222517), (-0.0405013005536, 0.998617070696, -0.0335200055028), (0.033730380665, 0.0348948873051, 0.998821609828)-3.39612206333, -34.251843049, 49.3580452287
5given(0.999998693343, -0.0015137776011, 0.000567265929952), (-0.00152535603069, -0.99977833411, 0.0209989507703), (0.000535352445122, -0.0209997886144, -0.999779336792)21.8558874157, 38.4251885554, 1.78534756294
6given(0.998709090994, 0.0359525269857, -0.035882689005), (0.037971783382, -0.997635985637, 0.0572763810708), (-0.0337386311767, -0.0585649721687, -0.997713309925)-3.44214290314, -12.2364206482, -47.6128452864

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
cAMP-activated global transcriptional regulator Vfr


Mass: 23848.521 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Details: Soaked in Cl(trimethylphosphine)gold(I) / Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Strain: PAO1 / Gene: vfr, PA0652 / Production host: Escherichia coli (E. coli) / Strain (production host): T1R / References: UniProt: P55222

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Non-polymers , 5 types, 732 molecules

#2: Chemical
ChemComp-CMP / ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE / CYCLIC AMP / CAMP


Mass: 329.206 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C10H12N5O6P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical...
ChemComp-AU / GOLD ION


Mass: 196.967 Da / Num. of mol.: 31 / Source method: obtained synthetically / Formula: Au / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Cl / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO4
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 676 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationN

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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: 2.24 Å3/Da / Density % sol: 45.2 %
Description: THE ENTRY CONTAINS FRIEDEL PAIRS IN F_PLUS/MINUS COLUMNS.
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 2.6M Ammonium Sulphate, 0.1M Bicine pH 9.0

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Data collection

DiffractionMean temperature: 200 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER2 X 9M / Detector: PIXEL / Date: Sep 22, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.4→46.53 Å / Num. obs: 121837 / % possible obs: 98.44 % / Redundancy: 3 % / CC1/2: 0.994 / Net I/σ(I): 10.68
Reflection shellResolution: 2.4→2.486 Å / Num. unique obs: 6402 / CC1/2: 0.807

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Processing

Software
NameVersionClassification
Coot0.8.9model building
PHENIX1.19.2_4158refinement
HKL-3000data reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2OZ6

2oz6


Resolution: 2.4→46.53 Å / Cross valid method: FREE R-VALUE / σ(F): 78.97 / Phase error: 34.3337
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2927 6404 5.26 %
Rwork0.2641 115433 -
obs0.2658 121837 93.86 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 33.43 Å2
Refinement stepCycle: LAST / Resolution: 2.4→46.53 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11618 0 236 676 12530
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.010311967
X-RAY DIFFRACTIONf_angle_d1.580516182
X-RAY DIFFRACTIONf_chiral_restr0.09491912
X-RAY DIFFRACTIONf_plane_restr0.02042033
X-RAY DIFFRACTIONf_dihedral_angle_d11.00111763
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.29267141999
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.717204896452
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS1.37287727875
ens_2d_2CX-RAY DIFFRACTIONTorsion NCS1.01976976377
ens_2d_3CX-RAY DIFFRACTIONTorsion NCS0.98077501408
ens_2d_4CX-RAY DIFFRACTIONTorsion NCS1.12562133572
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.4-2.440.33292800.31835879X-RAY DIFFRACTION90.5
2.44-2.490.35942900.31465944X-RAY DIFFRACTION90.25
2.49-2.530.36223090.31935691X-RAY DIFFRACTION89.68
2.53-2.590.3733120.31375890X-RAY DIFFRACTION89.9
2.59-2.640.3263530.29915832X-RAY DIFFRACTION89.17
2.64-2.70.2552610.30645770X-RAY DIFFRACTION89.9
2.7-2.770.29513160.2955860X-RAY DIFFRACTION88.57
2.77-2.850.28362540.28545645X-RAY DIFFRACTION88.23
2.85-2.930.33842940.285746X-RAY DIFFRACTION87.22
2.93-3.020.31122790.2845619X-RAY DIFFRACTION87.91
3.02-3.130.31842610.27085784X-RAY DIFFRACTION89.15
3.13-3.260.28832670.26145921X-RAY DIFFRACTION91.86
3.26-3.410.29493320.26135891X-RAY DIFFRACTION90.69
3.41-3.580.2663120.25425915X-RAY DIFFRACTION90.03
3.59-3.810.2753160.25165856X-RAY DIFFRACTION90.06
3.81-4.10.26933120.23515705X-RAY DIFFRACTION89.03
4.1-4.520.23643200.21115773X-RAY DIFFRACTION88.71
4.52-5.170.24192910.235622X-RAY DIFFRACTION87.19
5.17-6.510.34113130.28345549X-RAY DIFFRACTION85.45
6.51-46.530.32752620.26256011X-RAY DIFFRACTION92.25
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)
12.00317125859-0.1997388164390.6955955803862.99039576308-0.8455629040370.487619387273-0.15978522314-1.02985341736-0.2117643599570.9720317791140.02136059888310.860107306919-0.0350289709005-0.8089843557120.09934102057180.01505189645230.07769914155880.02829898766490.6848317279740.05639112197640.403093208138-11.286411866917.2695834814-18.1882527273
23.53217799932-0.145373682431-0.8161857734971.32522669356-0.4306418235321.64188555515-0.0821691254509-0.06058305297510.1338167745810.1025854713410.05673832389370.069951766416-0.146405132026-0.0798240156473-0.01018407154790.1534039789760.0289888039698-0.03060512168080.3145299357260.04030446521290.218834116299-1.1511388790217.0778524398-21.5435630904
32.113891924240.635805550465-0.4703386545173.91756865942-1.114688342192.468553877840.0601854483755-0.199661423806-0.0627720208476-0.222636506702-0.02130298342310.1010470044380.391434374444-0.131263508087-0.02143384400840.2203231523350.0136854233012-0.03000328126740.3473200994070.07611877881830.176298489749-1.191548274890.0619622301134-38.3988177982
41.45792334769-0.28209482546-0.7858648257962.695754976120.3769477056590.5805225044990.062695614654-1.138251810670.2495147958282.10496419534-0.556837820232-0.3223532448710.1519492157310.684210444618-0.152203749014-0.2035931377560.0819557553701-0.3435918268890.592085209374-0.007435248747150.42552940985227.068034270323.7825553186-18.373652388
53.31179314631-0.6697917403920.1397054943673.003070541210.7534976014492.06096681667-0.0596668632933-0.138787362099-0.01746275699570.1321311008580.0675359647226-0.1065437949980.05261087805890.1540927817010.0188657448980.12180994834-0.00928512759957-0.04416998510040.3206661342770.0247086716540.28441738667717.09825614621.9712387189-22.1978252737
60.115874758174-0.2300426749140.3683083324982.710315322410.4992874771080.590580637479-0.0075324124052-0.06423969608230.04028736735430.2325579274640.2232857441590.580619684967-0.410737253691-0.4197584773950.0231089472750.484649199342-0.0198274123454-0.002088604001940.4231752322330.01104075402310.27373931614112.50336592931.7684254854-46.423718835
71.66450532693-0.422482393513-0.7101942409193.89103254663-0.401927119932.128767027830.1693580812660.199858776310.232006389764-0.941939835794-0.399494227743-0.0375565083951-0.8068224142050.5811066360.03467608869810.536303652079-0.005407260192920.01753541542040.465694508476-0.05717995926070.28426011179818.222122968826.7711834431-51.6241240055
82.342507155250.5324049173240.2798854944142.293123112560.3531660789382.832906465960.159270006377-0.08139869411290.1481907519170.0978091164123-0.1136640819290.0868675124414-0.221577373751-0.15772120393-0.04506686260620.1177311040210.05054000342540.02068732170770.3842426298940.03971809765930.181287715788-8.68946419974-16.996931978727.7470927356
92.403125094990.4078074390460.1108816467230.396138924558-0.6492321564621.663670594670.045615211794-0.5049169493390.01856335126250.183408686507-0.1560549098670.0962408515043-0.189164343742-0.187261008112-0.05983198072750.1934536772270.02547673508820.01881849117670.4619281663030.0134186216960.2125089087431.05523085643-16.961060173632.9343744044
101.03778466234-0.001700857257180.557349642232.40582662216-0.555710324891.27583723806-0.0579579361181-0.00716059357852-0.149657877680.2833179197720.1545145051080.07391590617720.341556882228-0.320686195551-0.04843515392660.276919244663-0.005745370708460.00434867469460.3660924212180.05551547297210.149728305086-1.2823750972-34.360722665512.1835891852
112.568796725970.937186084501-1.805762912483.11615763935-1.379095259221.788520400010.620904420067-0.956955871265-0.09001590762870.741601616275-0.162384702253-0.659757118269-0.06922745361920.478522591321.880382061230.1470115923920.0184897152033-0.07205421408560.6868447605430.03430651520320.29814675140225.4505104435-12.405892859531.6644187652
123.062194580710.2456489401790.2684238251491.04008954558-0.3971300430982.271410664740.108134708432-0.21799573307-0.03351725241980.0969744677464-0.0451453761363-0.08759172249020.0606761085208-0.0297078574251-0.03168274035730.1350736310280.009644410614110.005305122839580.3837459938030.01372471016120.24578200166914.8933485969-12.698190262128.6687473058
130.6190319475520.09281299952280.1498479818523.01171726387-1.55593781841.22007900659-0.0178361754132-0.09936727501080.1331419640910.0631339548330.1556937089720.042422147663-0.09937760318010.251368298868-0.05049689540070.328864086133-0.05536520837340.001542082403090.409161832599-0.05110765981190.23044987453515.6483539873-3.579141847091.35977413765
143.144627677880.449256686749-0.5171369073382.570940591690.7475656823142.248922012310.08059983336850.125131012555-0.1281599771690.0285035947191-0.1077221816860.139423145010.208940183619-0.0697149591361-0.043626302670.0791965669832-0.0219457409828-0.02084138938890.4602605147670.06320736367160.18239595298814.806788611821.024458661124.5757470097
150.520028203668-0.11922158094-0.1463115885212.428384500521.084323701661.967403761460.06941847336410.1134139989970.0760993905583-0.0597305774567-0.0392813884456-0.0618179268594-0.40761399458-0.0173456691817-0.04299285458720.163524945553-0.0524767692063-0.03091652598060.3948527795290.07459868766190.19469030462622.514514435130.926109243531.1526401952
162.025696063810.709005916223-0.2016009782312.73545862061.530721492933.011580802610.2763053016880.406277961265-0.41760390142-0.3422573523850.00825766687054-0.5709355047780.6811378937220.1897257984210.248538413874-0.0103618362314-0.14084048511-0.002746273158090.4992341373030.04021799798460.24745827443447.51317860315.389534757425.236925229
174.48274282974-0.114441130586-0.7306104059873.184640790490.4750444381731.83970951901-0.03019492316650.574728749785-0.0330997108893-0.3396430319750.07338810537990.0164492869308-0.09411099675010.00180533149963-0.01851539151020.187918961782-0.0601671766094-0.0324827649190.4156496701150.01739292755440.23403882901838.048719634116.317484044822.8429271764
184.69401099848-2.688645983011.950046145753.31453725372-1.041190374761.569639600960.37942906380.00883396880162-0.399559464368-0.9066409150850.2674298853880.5582512995680.1547406318570.3970547105780.29644882950.3956495196070.02558589339170.02503076915470.686614246020.04921970918790.29432152134630.425225243113.632678950547.9042912228
193.13322999007-0.944091888475-1.450571997823.26475375881.864086550961.35417180690.202386971221.458020016330.0373506631985-0.4946022001130.4008069965320.1573543291010.248292392627-0.9433540298120.08872575388461.42743205444-0.2514092952850.2965900826271.266296194570.2700825529540.6492742824633.3100483132-4.1429189574748.7614076407
202.89392370173-0.6836939590792.130530661323.34096139481-0.7211406139571.51668392357-0.523713848230.7733871936910.340549044557-0.2693929588770.329728985048-1.166532001180.3016738119461.27652997334-0.1015010546060.3662142279610.1873016480120.09936216686130.506564392821-0.05908196955130.168566733141.16890346529.8918998893646.3940699082
214.87008593883-2.683253176111.388756621584.60291143654-1.209594316961.10410150555-0.5835898731370.2422903253860.4589646863761.42729411858-0.211437421535-1.03639381353-0.2159017319630.720677049923-0.4518339114860.585667096868-0.0476526855599-0.06054966570750.792595482941-0.1328798661860.35914264724940.49466419714.562075325756.1555963089
223.24871596273-1.35158952633-0.6154934026970.7825092474320.2924773358620.3040828879260.292091468046-0.5511487616790.04543983963890.468536546842-0.161339804229-1.138887148420.6612221195690.366873214535-0.1429753885190.7000023415620.0105046334808-0.0604187464330.9737685161660.01929177889980.69251096771337.95470753953.5297207563855.6422930272
230.765815470960.6833281045160.1659263964262.8246143329-0.01673207689840.579048821555-0.2025031472781.147871913620.298211816054-1.323894696150.04408226974940.1538212732770.1787155384610.3575975871180.0207198439290.40593252556-0.0532579784354-0.1192028448381.198255437210.1363087946730.604133011705-12.8532833117-26.1454072575-39.2913800961
242.54590990353-0.928335687832-0.1674902499472.92176806908-0.2597811301052.120427567660.6599736865960.3575845419840.169973927295-0.908848672533-0.316647355724-0.474746353112-0.0184082896519-0.7250915925810.01237586991850.174824067627-0.0235502835991-0.05398054542270.3406058995350.03185533311090.167538899144-14.1237687168-33.0077725876-24.2722256213
250.8256521624890.310291613853-0.1092776905261.743436321050.1516764370252.112114230170.1607038243790.07644937828880.006197733958180.00959501711966-0.1104882193670.06643676728010.03772596071350.12544888147-0.06523309908820.0928225161398-0.02150351636410.003386163342990.3276790628060.02264856769670.183128928226-6.15877496755-28.4477026037-24.0030611579
262.355793747170.703039475897-0.3617753268070.994645115224-0.2334285615072.27576255275-0.1009561218960.258927951461-0.4421576678530.759180929041-0.2342368120780.09077545741970.5217482714-0.403042811581-0.7496228469880.104430279223-0.0477217594888-0.1198652350130.5285564305390.133284793120.107676071785-7.47978841869-34.8291360427-25.0774623203
271.44518526689-0.3146718023680.227109341073.242004087420.8111555156842.040399407890.3937025028610.3832081645120.140312625559-0.73534089024-0.04292665910410.0121256445024-0.6245677061780.0685665228249-0.02322888631240.198927273469-0.0684470054918-0.009338941600620.3948909130720.0280409936590.188842654673-6.37935731435-32.9746078905-40.9616155626
281.28433596061-0.3200581592270.6340133510623.948629740112.99945609452.53457321632-0.01178935931940.1688964547320.161696592737-1.45424769785-0.412116246114-0.421846622683-1.15819404334-0.148893565674-0.160648156668-0.293764705057-0.1854463278910.03612383348110.4360598449020.08752465910680.198446166485.96723442462-27.3567090579-25.3824890437
292.1108568897-0.06203910777110.3820173516661.847398698590.8427132204313.146111610910.5032560405320.01403631239770.442673157921-0.4186264600930.455305109829-0.156982627678-0.708979001177-0.1176207679030.2874086778990.2825096353140.0333026916940.03741749929670.3632980311520.04055367845770.1606683773143.9849885021-17.2631374088-12.1054805522
300.5887752390051.13386910447-0.3284758875552.54993269203-0.3051973876940.361888589488-0.1195469468480.5273509994760.408479675565-0.6685580369730.2932551679240.628725353042-0.279577062696-0.1483618960050.5276064512630.3817049562770.08327169002460.01158690209770.3508837036710.1023049582120.152450576168-3.38297288782-7.57173139225-18.9976118727
311.52221180487-1.17916979314-1.099821911915.074070106450.08224001171322.81164534423-0.25367153347-0.216631436873-0.2178530360820.8684223968621.03481157660.754794486220.56125780069-1.504163100020.006763812879220.375010135323-0.1083913737640.02854459746650.5389745686270.1117630279930.211372719687-6.27248524216-21.3098557106-7.73401581237
321.120147248380.1506354399050.5622003908921.548708814620.7099041560691.081674780170.284048091011-0.02609298740730.06522552715290.0693929832778-0.09497563406360.196911322162-0.958515597189-0.266360318413-0.01853281624670.3991120175250.003272390587620.04167148324010.3590636511560.04463000816380.172981143776-1.44242512048-9.55932421605-6.25976375027
334.050208956140.4184481394670.3389553061731.702115910550.4903026206951.756267974290.05113490754440.409558632854-0.18355905543-0.0904898776150.0437234829981-0.0450058769786-0.07767284729670.10828941536-0.02830564990720.108635243469-0.00786562912686-0.003891199293660.3348782816570.03446035457270.21551295474516.5198763456-34.6680586001-26.9481256805
341.51277071927-0.569565281708-0.04503080736452.588167425-1.096966032011.177978344310.0109274482452-0.255822953038-0.0473175674550.07706067876-0.0483795825314-0.09103057924470.007584438271780.0865939898641-0.01611093865270.2721998877450.0327271568918-0.03914468902150.4293010428280.06085786326590.22063407539315.560909217-43.6715347808-0.139195569451
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 13 through 39 )AA13 - 391 - 27
22chain 'A' and (resid 40 through 141 )AA40 - 14128 - 126
33chain 'A' and (resid 142 through 212 )AA142 - 212127 - 197
44chain 'B' and (resid 13 through 39 )BC13 - 391 - 27
55chain 'B' and (resid 40 through 139 )BC40 - 13928 - 124
66chain 'B' and (resid 140 through 173 )BC140 - 173125 - 158
77chain 'B' and (resid 174 through 212 )BC174 - 212159 - 195
88chain 'C' and (resid 13 through 96 )CE13 - 961 - 81
99chain 'C' and (resid 97 through 141 )CE97 - 14182 - 126
1010chain 'C' and (resid 142 through 212 )CE142 - 212127 - 197
1111chain 'D' and (resid 14 through 39 )DG14 - 391 - 26
1212chain 'D' and (resid 40 through 141 )DG40 - 14127 - 128
1313chain 'D' and (resid 142 through 211 )DG142 - 211129 - 198
1414chain 'E' and (resid 15 through 96 )EI15 - 961 - 79
1515chain 'E' and (resid 97 through 211 )EI97 - 21180 - 194
1616chain 'F' and (resid 22 through 54 )FK22 - 541 - 33
1717chain 'F' and (resid 55 through 139 )FK55 - 13934 - 115
1818chain 'F' and (resid 140 through 155 )FK140 - 155116 - 131
1919chain 'F' and (resid 156 through 166 )FK156 - 166132 - 142
2020chain 'F' and (resid 167 through 184 )FK167 - 184143 - 160
2121chain 'F' and (resid 185 through 197 )FK185 - 197161 - 173
2222chain 'F' and (resid 198 through 212 )FK198 - 212174 - 188
2323chain 'G' and (resid 13 through 25 )GM13 - 251 - 13
2424chain 'G' and (resid 26 through 39 )GM26 - 3914 - 27
2525chain 'G' and (resid 40 through 77 )GM40 - 7728 - 65
2626chain 'G' and (resid 78 through 96 )GM78 - 9666 - 81
2727chain 'G' and (resid 97 through 115 )GM97 - 11582 - 100
2828chain 'G' and (resid 116 through 141 )GM116 - 141101 - 126
2929chain 'G' and (resid 142 through 157 )GM142 - 157127 - 142
3030chain 'G' and (resid 158 through 173 )GM158 - 173143 - 158
3131chain 'G' and (resid 174 through 185 )GM174 - 185159 - 170
3232chain 'G' and (resid 186 through 212 )GM186 - 212171 - 197
3333chain 'H' and (resid 22 through 141 )HO22 - 1411 - 116
3434chain 'H' and (resid 142 through 211 )HO142 - 211117 - 186

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