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- PDB-6wrv: Crystal structure of computationally designed protein 3DS18 in co... -

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Basic information

Entry
Database: PDB / ID: 6wrv
TitleCrystal structure of computationally designed protein 3DS18 in complex with the human Transferrin receptor ectodomain
Components
  • Computationally designed protein 3DS18
  • Transferrin receptor protein 1
KeywordsDE NOVO PROTEIN/METAL TRANSPORT / Complex / Beta sheet / Receptor / DE NOVO PROTEIN / DE NOVO PROTEIN-METAL TRANSPORT complex
Function / homology
Function and homology information


transferrin receptor activity / negative regulation of mitochondrial fusion / transferrin transport / Transferrin endocytosis and recycling / positive regulation of isotype switching / Differentiation of keratinocytes in interfollicular epidermis in mammalian skin / response to copper ion / response to iron ion / RND1 GTPase cycle / response to manganese ion ...transferrin receptor activity / negative regulation of mitochondrial fusion / transferrin transport / Transferrin endocytosis and recycling / positive regulation of isotype switching / Differentiation of keratinocytes in interfollicular epidermis in mammalian skin / response to copper ion / response to iron ion / RND1 GTPase cycle / response to manganese ion / RND2 GTPase cycle / RHOB GTPase cycle / Golgi Associated Vesicle Biogenesis / RHOC GTPase cycle / RHOJ GTPase cycle / RHOQ GTPase cycle / CDC42 GTPase cycle / RHOH GTPase cycle / RHOG GTPase cycle / transport across blood-brain barrier / RHOA GTPase cycle / RAC2 GTPase cycle / positive regulation of bone resorption / RAC3 GTPase cycle / response to retinoic acid / positive regulation of T cell proliferation / clathrin-coated pit / positive regulation of B cell proliferation / Hsp70 protein binding / RAC1 GTPase cycle / osteoclast differentiation / response to nutrient / cellular response to leukemia inhibitory factor / acute-phase response / clathrin-coated endocytic vesicle membrane / positive regulation of protein-containing complex assembly / HFE-transferrin receptor complex / recycling endosome / receptor internalization / positive regulation of protein localization to nucleus / recycling endosome membrane / double-stranded RNA binding / extracellular vesicle / melanosome / cellular response to xenobiotic stimulus / Cargo recognition for clathrin-mediated endocytosis / positive regulation of peptidyl-serine phosphorylation / Clathrin-mediated endocytosis / virus receptor activity / positive regulation of NF-kappaB transcription factor activity / iron ion transport / cytoplasmic vesicle / basolateral plasma membrane / positive regulation of canonical NF-kappaB signal transduction / intracellular iron ion homeostasis / blood microparticle / early endosome / response to hypoxia / endosome membrane / intracellular signal transduction / endosome / positive regulation of protein phosphorylation / external side of plasma membrane / intracellular membrane-bounded organelle / positive regulation of gene expression / protein-containing complex binding / negative regulation of apoptotic process / protein kinase binding / perinuclear region of cytoplasm / cell surface / protein homodimerization activity / RNA binding / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane
Similarity search - Function
Transferrin receptor protein 1/2, PA domain / Transferrin receptor-like, dimerisation domain / Transferrin receptor-like, dimerisation domain superfamily / Glutamate carboxypeptidase 2-like / Transferrin receptor-like dimerisation domain / PA domain superfamily / PA domain / PA domain / Peptidase M28 / Peptidase family M28
Similarity search - Domain/homology
Transferrin receptor protein 1
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.47 Å
AuthorsAbraham, J. / Baker, D. / Sahtoe, D.D. / Coscia, A. / Clark, L. / Olal, D.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute on Aging (NIH/NIA)5R01AG063845-02 United States
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2021
Title: Transferrin receptor targeting by de novo sheet extension.
Authors: Sahtoe, D.D. / Coscia, A. / Mustafaoglu, N. / Miller, L.M. / Olal, D. / Vulovic, I. / Yu, T.Y. / Goreshnik, I. / Lin, Y.R. / Clark, L. / Busch, F. / Stewart, L. / Wysocki, V.H. / Ingber, D.E. ...Authors: Sahtoe, D.D. / Coscia, A. / Mustafaoglu, N. / Miller, L.M. / Olal, D. / Vulovic, I. / Yu, T.Y. / Goreshnik, I. / Lin, Y.R. / Clark, L. / Busch, F. / Stewart, L. / Wysocki, V.H. / Ingber, D.E. / Abraham, J. / Baker, D.
History
DepositionApr 30, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 28, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Advisory / Data collection ...Advisory / 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 / pdbx_unobs_or_zero_occ_residues
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Transferrin receptor protein 1
B: Transferrin receptor protein 1
E: Transferrin receptor protein 1
D: Computationally designed protein 3DS18
C: Computationally designed protein 3DS18
F: Computationally designed protein 3DS18
hetero molecules


Theoretical massNumber of molelcules
Total (without water)253,31418
Polymers248,0776
Non-polymers5,23712
Water00
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)256.079, 256.079, 128.084
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number94
Space group name H-MP42212
Space group name HallP4n2n
Symmetry operation#1: x,y,z
#2: -y+1/2,x+1/2,z+1/2
#3: y+1/2,-x+1/2,z+1/2
#4: x+1/2,-y+1/2,-z+1/2
#5: -x+1/2,y+1/2,-z+1/2
#6: -x,-y,z
#7: y,x,-z
#8: -y,-x,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
12
22
32

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain 'A' and (resid 121 through 719 or (resid 720...A121 - 720
121(chain 'A' and (resid 121 through 719 or (resid 720...A724 - 758
131(chain 'A' and (resid 121 through 719 or (resid 720...A802 - 803
141(chain 'A' and (resid 121 through 719 or (resid 720...A805
151(chain 'A' and (resid 121 through 719 or (resid 720...A808
211(chain 'B' and (resid 121 through 719 or (resid 720...B121 - 720
221(chain 'B' and (resid 121 through 719 or (resid 720...B724 - 758
231(chain 'B' and (resid 121 through 719 or (resid 720...B802 - 803
241(chain 'B' and (resid 121 through 719 or (resid 720...B806
251(chain 'B' and (resid 121 through 719 or (resid 720...B809
311(chain 'E' and ((resid 121 and (name N or name...E121 - 720
321(chain 'E' and ((resid 121 and (name N or name...E724 - 758
331(chain 'E' and ((resid 121 and (name N or name...E802 - 803
341(chain 'E' and ((resid 121 and (name N or name...E805
351(chain 'E' and ((resid 121 and (name N or name...E808
112chain 'C'C1 - 92
212chain 'D'D1 - 92
312chain 'F'F1 - 92

NCS ensembles :
ID
1
2

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Components

#1: Protein Transferrin receptor protein 1 / Trfr / T9 / p90


Mass: 71660.086 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TFRC / Production host: Escherichia coli (E. coli) / References: UniProt: P02786
#2: Protein Computationally designed protein 3DS18


Mass: 11032.338 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
#3: Polysaccharide
beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}LINUCSPDB-CARE
#4: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#5: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ca / Feature type: SUBJECT OF INVESTIGATION
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: 4.22 Å3/Da / Density % sol: 70.89 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 1.1M Sodium Malonate pH 7, 0.1M HEPES pH 7, 0.5% Jeffamine ED-2001 pH 7

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.97918 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 15, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.47→128.04 Å / Num. obs: 151659 / % possible obs: 100 % / Redundancy: 13.8 % / Biso Wilson estimate: 67.43 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.138 / Rpim(I) all: 0.037 / Net I/σ(I): 19.8
Reflection shellResolution: 2.47→2.51 Å / Rmerge(I) obs: 0.331 / Mean I/σ(I) obs: 0.9 / Num. unique obs: 7425 / CC1/2: 0.351 / Rpim(I) all: 0.867 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
XDSVERSION Mar 15, 2019data processing
pointless1.11.7data reduction
Aimless0.5.32data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3KAS

3kas


Resolution: 2.47→128.04 Å / SU ML: 0.4599 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.3632
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2362 7363 4.86 %
Rwork0.221 144163 -
obs0.2218 151526 99.96 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 71.32 Å2
Refinement stepCycle: LAST / Resolution: 2.47→128.04 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17434 0 340 0 17774
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002318151
X-RAY DIFFRACTIONf_angle_d0.510324593
X-RAY DIFFRACTIONf_chiral_restr0.04242810
X-RAY DIFFRACTIONf_plane_restr0.00323134
X-RAY DIFFRACTIONf_dihedral_angle_d16.32956689
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.47-2.50.43162570.42824673X-RAY DIFFRACTION99.56
2.5-2.530.43052430.39914734X-RAY DIFFRACTION99.88
2.53-2.560.47462050.41274812X-RAY DIFFRACTION99.84
2.56-2.590.40082490.38864719X-RAY DIFFRACTION99.98
2.59-2.620.432280.37454806X-RAY DIFFRACTION99.98
2.62-2.660.38722510.35724712X-RAY DIFFRACTION100
2.66-2.70.35022450.34714769X-RAY DIFFRACTION100
2.7-2.740.36622610.30994745X-RAY DIFFRACTION100
2.74-2.780.31272020.30644817X-RAY DIFFRACTION99.98
2.78-2.830.30972670.28684720X-RAY DIFFRACTION99.94
2.83-2.880.30962450.27724778X-RAY DIFFRACTION100
2.88-2.930.29962450.27894754X-RAY DIFFRACTION100
2.93-2.980.31042390.29394802X-RAY DIFFRACTION99.98
2.98-3.050.33722420.28134792X-RAY DIFFRACTION99.98
3.05-3.110.30572200.28484768X-RAY DIFFRACTION100
3.11-3.180.30842470.27944794X-RAY DIFFRACTION100
3.18-3.260.30042390.28174764X-RAY DIFFRACTION100
3.26-3.350.28262380.27064803X-RAY DIFFRACTION100
3.35-3.450.27412520.24654816X-RAY DIFFRACTION100
3.45-3.560.26912460.23164764X-RAY DIFFRACTION100
3.56-3.690.23572460.21574819X-RAY DIFFRACTION100
3.69-3.840.23242500.21084786X-RAY DIFFRACTION100
3.84-4.010.20152320.24840X-RAY DIFFRACTION100
4.01-4.220.19822500.18384840X-RAY DIFFRACTION100
4.22-4.490.19242710.1724798X-RAY DIFFRACTION100
4.49-4.830.16912240.16184870X-RAY DIFFRACTION100
4.83-5.320.19412730.18184876X-RAY DIFFRACTION100
5.32-6.090.20992710.19964894X-RAY DIFFRACTION99.98
6.09-7.670.18972630.19414917X-RAY DIFFRACTION99.98
7.67-128.040.1692620.16115181X-RAY DIFFRACTION99.69
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)
12.30234411370.182236677581.789375999161.367560245660.4437035910422.888669377680.17606803822-0.187706909562-0.5440329479770.368528566995-0.0146783763088-0.1643143834160.6488058960.120262745637-0.1466251393640.7649862260760.05411862799270.05075758182910.5353890774920.0578623254090.61953084029144.0192160013-128.28019022311.8990361958
25.262839651043.541334111550.7660133464087.198140297161.491824376633.71810850855-0.1222381378420.3767303280220.153679605391-0.7336117854490.1010650388570.0199482416283-0.450972620984-0.2457943411890.06066624185050.5523763010830.128198841780.04666217619840.382766033955-0.09958908545730.38852159456629.4166411825-123.870217039-20.8765111058
31.235488483270.5225530552610.5086527156351.469938183380.6663197643681.854981991120.007990598516270.0989117574991-0.249378856993-0.1512709453430.00497605915116-0.1197712522260.2776090510270.115807372937-0.02274791572340.4940249122410.06604821916610.06543548960190.389606570268-0.0363020667260.43257058818638.7824427196-122.53254617-2.77615713418
40.8948770129830.567020364787-0.03280478696120.63125328617-0.2740854238330.8111045368160.01924155784420.0894640826379-0.304440676234-0.166246552077-0.0089572460767-0.2410030520220.2739526976180.288459545208-0.02057026356190.55721824540.1418094673970.03088698912760.610358329756-0.07083131854850.52653410994954.3616905364-115.8829846670.881690469881
55.08202639486-2.172800003643.992399439423.80884258218-3.760224419216.413749933-0.335325973305-0.4137820560440.3640768007340.584692127599-0.107182560877-0.52416457088-0.292895181560.1619026440830.3830941557940.4969160920970.0971493893710.01914148342910.522916269606-0.1543198932110.4776186077560.7161081736-92.56817832926.60443030098
64.390374543540.578990655113-0.1576742586423.22090359338-1.464823086493.32453725328-0.076857551110.564896936659-0.11774286072-0.271446810020.1188871680660.02552837081750.397164465559-0.221700910116-0.01910239686460.4080517916520.08424515813640.03104413042430.5357950285-0.08590498489480.39897329957842.8398526047-98.8955354-7.28428803933
74.523753866340.6310399351253.972213677650.6928309319321.052415653378.01007141511-0.122909399572-0.3465602262380.436632195838-0.165288639666-0.100639806062-0.0330883727435-0.542305335433-0.2030992654850.2069235138860.4140342856840.09469788680570.07402309437350.498035448195-0.06987776128780.45485933822849.6829318419-87.087778429-1.35862145808
82.87694580116-0.781904619621.282873185792.62550642103-0.9927807587423.24458920968-0.159736375379-0.6312757310710.7195167849540.634428601867-0.0963754178286-0.284929604788-0.48808720048-0.04762981538570.2001949292120.569425044945-0.06512087013520.03352650266230.749683871445-0.2322794193120.68726837150345.2041675748-62.776508169924.1234634586
93.10607191351-0.7415546930382.03414241151.36729164447-0.6409946327762.100414618-0.0147781623960.2287386092230.504780212562-0.0511901546057-0.128265581715-0.224383487587-0.2477188735780.3430420971360.1305503163430.503160300766-0.03406959553230.1145362608420.563050695235-0.03407607125610.60977877080641.9864727442-65.24127286983.3810405053
102.92398074157-1.14155432297-0.2624836530074.44556664114-1.229315607943.04797688790.09003133550820.131103917877-0.150933827771-0.09472969746390.02817120506660.4991237565960.0966763972428-0.253730571374-0.1364737384040.4071646947260.0678063236040.0246949885830.491924873805-0.081615036730.57268481798610.8238289985-68.0727269463-2.238601818
111.86104090841-0.5311340290350.3022335631960.781681855275-0.3854950531731.180962182410.000934890478822-0.181195981410.2559480878980.04407775321760.0324144160360.102585066687-0.134544915568-0.0940230193856-0.01903462424740.3872829292450.03642934596630.04328531986550.400079792822-0.08982603119560.49288097487628.8334697034-69.65307822527.37039600182
120.9223346912240.3059915718480.1869366112661.02180249582-0.2195578664940.8240162340950.0164555183463-0.3962918636680.2850711682480.263085918773-0.03925014660680.134084829254-0.150421175156-0.06392755059810.02054785894110.4409288675460.05238537700890.06543378053770.640713272679-0.1570219785540.49266619047732.3178446223-76.481657492822.9282103491
138.329788791553.696966065393.830495754013.429658746531.889229509394.715554187680.507072904218-0.442501964171-0.4760615579220.572722202033-0.249692327793-0.505951783990.4302785484420.266583483475-0.1893021954670.5359982209220.1367647433150.04819843698230.530974724735-0.06116129690640.41731818804838.1038307938-99.832069751829.0717021672
142.970864752451.01059593338-0.6160615190412.591415940470.1451671086352.632556221940.007785907348920.1609888556430.3641672735460.029977795683-0.02122376015860.2506016564780.0148312200706-0.204829962072-0.05121559262260.4461047513970.03799193207260.07057203203410.546653519832-0.09053632440360.45783629841224.1729127721-93.384279102911.454181187
151.360065900950.271060650814-1.036175389931.014082184870.2127933966820.9357630732860.0361399111788-0.13592396468-0.5543349807520.1747428426170.06673219405390.03338887515820.289607272428-6.39685731508E-50.0585994909150.5172586099190.06724530352040.07352486728770.541814103293-0.1047057412860.4879636557130.1135652146-105.01033137517.8931659223
162.67353053588-0.878869596024-0.209177673258.262102220281.968409699494.11011156498-0.0581171201288-0.68312885138-0.4989089799930.7995186241780.148129290598-0.5864289011110.8079338996770.367603356978-0.01323215715010.5222959543790.138111682218-0.06225957356760.6967858718280.1483968358510.580995820749109.611305244-120.103843284-31.0192180939
173.66196080468-1.87788336884-1.263410406691.838886422360.2566430851141.78074918203-0.0791584370833-0.5446585131290.470676753240.3476323664090.0950793695935-0.43363858596-0.0646279144180.486848523615-0.00219966487370.470448767206-0.0647976798236-0.06015304263630.604204488603-0.05959078656950.482115734209105.953267445-99.2186804253-33.0109306626
183.19251448235-0.366208604587-0.7607680366443.427198890070.4788763753164.02341129191-0.1424903286190.04384690621420.009710894341180.02543123964540.004366388646590.430015833552-0.0417033566535-0.4979982005450.1203477035760.4125322078120.03962871191950.04142995457070.450641408689-0.007349383182560.40939638809874.7699059762-94.0259899242-36.0099180575
193.12219342515-0.534959573388-1.018166980731.182230996750.4876065457411.57401273285-0.0621119494401-0.0388220572409-0.09767865319340.136323540967-0.03219263700650.1353827204270.077517194165-0.2034057315430.1099310637270.362369515010.01159509689960.03378633762960.345431918722-0.02903646484110.32288981750184.8160849383-97.982049866-36.7420189344
203.5994691798-1.03651839768-1.075513951613.865104759370.9319940989184.14550202497-0.279114866448-0.415799425985-0.3165116475410.2999385954770.0998339871312-0.3036262826640.633263403210.5654334004390.1470168683450.4001536595120.105484818601-0.008532348462790.4686234458980.09905820972640.451761238257110.835867476-114.660195685-39.3114371833
211.47902004573-0.407516628481-0.1381814370851.869507065070.4390406523091.43860180148-0.143687129607-0.327820175373-0.3130329719080.4059494688260.01610910098030.1250280557560.3930409848590.005252997210790.1211927503730.449976554510.06118631356570.07317338622650.3893934628320.07174787425810.44349812649397.1057935727-117.735558237-40.7172053128
221.61769090151-0.6548438632530.9158486752431.656913627360.1335240031591.74739389149-0.0422126325379-0.0631613361416-0.4147954039490.06360235462850.009451323450280.1709929030960.3122576147610.011366990026-0.05552927315450.466752095839-0.02287073752350.1168854830020.3887553474580.09590865074190.60356149133495.1026080114-122.976908245-53.5511835536
236.89675380538-2.424144197392.757678297864.24749237204-0.860130178933.210134145880.2633709628840.599090866123-0.590716739973-0.208926621372-0.172107587543-0.3210814218890.409512650860.58410373756-0.002484663223190.513786903013-0.02034396390760.1332172184090.4235889823640.03480676722590.471253888143102.31334177-124.784476973-67.7053133305
244.811337784210.3396080718551.16796867142.360978121660.1898210049362.16385246492-0.103723113271-0.276987249880.1875300063610.2055041256950.03080091626490.443655923802-0.0053862165818-0.1784450981810.04008769492140.3793177383360.02348996038940.0753109094280.3157760194750.04484260633670.44622921466589.7898203125-107.280103006-61.2470333835
252.73829555237-3.105349288250.9065420017826.5474179872-0.8342827741882.02980615760.2703838661220.4019329048370.187140604794-0.681375174669-0.253330909598-0.3369584248920.312883702221-0.000814223920746-0.006183171291530.411149261682-0.05418917869340.07201266465830.2779548240640.06380575964210.42246758748994.512781588-113.628551844-72.9320180932
261.59631546862-0.324191699692-0.5141184730263.822703213980.5024413909143.78266270092-0.394491173602-1.710538087750.2013261649461.082375190310.584011084139-0.922927141625-0.6954269925490.833232044061-0.1968310524971.35512186597-0.186152027368-0.3969051395231.344726873170.2175187648620.980446401907-6.91077121639-110.628786876-13.522582548
279.18875628491-7.77784058279-7.140594366022.008612374547.23872469356.78522352664-1.123472496190.545660826259-0.4382075505211.238953055910.1568391654470.9286660655230.389468239182-1.247687789481.005146720160.94143208724-0.007226930961070.1025743942730.962711178255-0.1436366672550.7594232244579.43453341125-132.854379515-20.4470050587
285.7237757967-1.04889490756-1.060481961745.385341099580.2647840350415.377666480810.187602003518-0.1853768199790.2021838335560.1189859118260.03064541513150.2646242145280.238279683559-0.49010037758-0.1621213831150.616534869676-0.1001551077530.01518457967960.548633596684-0.1124444429640.51650787772117.9154550098-146.710472477-26.9272947734
298.192879987073.660860620612.226461901398.373591965042.505632196925.714136273070.004291603143721.14876394161.30276690401-0.9711954507650.772818186016-0.629474876012-0.2692858945931.74162619191-1.013548069380.9156230624970.1952059512660.4286985058441.397847529570.2427345654471.1814069239718.762205694-46.418385544-24.1439121045
308.65838679393-2.05170680663-2.891394655978.253044818913.692823278077.847888156460.05658233146751.01669231679-0.216402751132-0.92733131837-0.182922649728-0.217462707060.1941354284330.01408345629380.1365388245460.574426385760.06233846571840.0417497557730.6396910980810.1055245003170.5104536887016.76650792146-48.2988953517-18.5791591473
315.881755493690.4184146438831.768275624474.884109157671.593350357024.836657534440.0527296489610.348841330568-0.0751181507666-0.04123918129930.267791453142-0.150501234532-0.1066247859780.48287032379-0.35832918030.4497247175720.1118335799150.1184062692640.5769191483020.06576474117860.6377733115936.00877012683-46.8720400179-9.7902374503
327.66882144618-0.4614170229314.152806601412.0431487659-7.437026896342.04198650061-0.39570674864-0.9279742788890.6061628860780.0439141382352-0.64942788341-1.28257285187-1.039332909230.2817896618360.9395053367921.13150170568-0.1491605551320.02756951771920.896656111866-0.2135527675530.95389573319381.2011939173-69.9234876655-15.41051029
336.523901855784.66231148976-4.035107409892.29001968651-4.552244643032.30518556961-0.3243849861250.3323611564770.636887841212-0.6025603140370.3575077760150.271313980953-0.182455136912-0.328000314156-0.0655478529260.8177641563750.0205951423490.01321892540930.626441149353-0.08948320096870.49888903086269.6343151174-77.1810186536-18.157426073
348.888620664141.67165443006-1.527147280441.643562607291.836679979253.626707872010.0239122658505-0.5855287806430.284014292867-0.421800775964-0.00997587788318-0.227851112702-0.2340044858020.359895975307-0.02807155395180.6217661937460.08460674675490.03047187899520.627447901374-0.1408944470840.43802616607772.9879153297-80.3226544594-11.7478989351
352.011489971292.260700489233.413993444194.811445126731.117746279892.28274930730.277357709261-0.824162560980.397859639762-0.0538305167329-0.192924225373-0.1208358785660.397792194562-0.186872596748-0.1422649992920.4917311921560.04333074319180.1397351086480.579501717608-0.04320504438130.43478714191767.7073512095-90.9917844952-15.1950147372
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 121 through 204 )
2X-RAY DIFFRACTION2chain 'A' and (resid 205 through 253 )
3X-RAY DIFFRACTION3chain 'A' and (resid 254 through 453 )
4X-RAY DIFFRACTION4chain 'A' and (resid 454 through 634 )
5X-RAY DIFFRACTION5chain 'A' and (resid 635 through 679 )
6X-RAY DIFFRACTION6chain 'A' and (resid 680 through 727 )
7X-RAY DIFFRACTION7chain 'A' and (resid 728 through 759 )
8X-RAY DIFFRACTION8chain 'B' and (resid 121 through 159 )
9X-RAY DIFFRACTION9chain 'B' and (resid 160 through 204 )
10X-RAY DIFFRACTION10chain 'B' and (resid 205 through 253 )
11X-RAY DIFFRACTION11chain 'B' and (resid 254 through 453 )
12X-RAY DIFFRACTION12chain 'B' and (resid 454 through 634 )
13X-RAY DIFFRACTION13chain 'B' and (resid 635 through 679 )
14X-RAY DIFFRACTION14chain 'B' and (resid 680 through 727 )
15X-RAY DIFFRACTION15chain 'B' and (resid 728 through 759 )
16X-RAY DIFFRACTION16chain 'E' and (resid 121 through 159 )
17X-RAY DIFFRACTION17chain 'E' and (resid 160 through 204 )
18X-RAY DIFFRACTION18chain 'E' and (resid 205 through 253 )
19X-RAY DIFFRACTION19chain 'E' and (resid 254 through 393 )
20X-RAY DIFFRACTION20chain 'E' and (resid 394 through 460 )
21X-RAY DIFFRACTION21chain 'E' and (resid 461 through 582 )
22X-RAY DIFFRACTION22chain 'E' and (resid 583 through 634 )
23X-RAY DIFFRACTION23chain 'E' and (resid 635 through 679 )
24X-RAY DIFFRACTION24chain 'E' and (resid 680 through 727 )
25X-RAY DIFFRACTION25chain 'E' and (resid 728 through 759 )
26X-RAY DIFFRACTION26chain 'D' and (resid 1 through 20 )
27X-RAY DIFFRACTION27chain 'D' and (resid 21 through 35 )
28X-RAY DIFFRACTION28chain 'D' and (resid 36 through 93 )
29X-RAY DIFFRACTION29chain 'C' and (resid 1 through 20 )
30X-RAY DIFFRACTION30chain 'C' and (resid 21 through 69 )
31X-RAY DIFFRACTION31chain 'C' and (resid 70 through 93 )
32X-RAY DIFFRACTION32chain 'F' and (resid 1 through 20 )
33X-RAY DIFFRACTION33chain 'F' and (resid 21 through 60 )
34X-RAY DIFFRACTION34chain 'F' and (resid 61 through 79 )
35X-RAY DIFFRACTION35chain 'F' and (resid 80 through 93 )

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