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- PDB-6pzv: Crystal Structure of Bovine DNMT1 RFTS domain in complex with H3K... -

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Basic information

Entry
Database: PDB / ID: 6pzv
TitleCrystal Structure of Bovine DNMT1 RFTS domain in complex with H3K9me3 and Ubiquitin
Components
  • DNA (cytosine-5)-methyltransferase 1
  • Histone H3.3
  • Ubiquitin
KeywordsDNA BINDING PROTEIN / DNA methylation / DNA methyltransferase 1 / Histone modification / Ubiquitylation
Function / homology
Function and homology information


negative regulation of chromosome condensation / Barr body / regulation of centromere complex assembly / DNA (cytosine-5-)-methyltransferase / DNA (cytosine-5-)-methyltransferase activity / muscle cell differentiation / pericentric heterochromatin formation / inner kinetochore / hypothalamus gonadotrophin-releasing hormone neuron development / female meiosis I ...negative regulation of chromosome condensation / Barr body / regulation of centromere complex assembly / DNA (cytosine-5-)-methyltransferase / DNA (cytosine-5-)-methyltransferase activity / muscle cell differentiation / pericentric heterochromatin formation / inner kinetochore / hypothalamus gonadotrophin-releasing hormone neuron development / female meiosis I / oocyte maturation / positive regulation of protein monoubiquitination / mitochondrion transport along microtubule / fat pad development / negative regulation of gene expression via chromosomal CpG island methylation / female gonad development / nucleus organization / seminiferous tubule development / male meiosis I / positive regulation of intrinsic apoptotic signaling pathway by p53 class mediator / spermatid development / subtelomeric heterochromatin formation / single fertilization / RNA polymerase II core promoter sequence-specific DNA binding / Replacement of protamines by nucleosomes in the male pronucleus / energy homeostasis / regulation of neuron apoptotic process / regulation of proteasomal protein catabolic process / Maturation of protein E / Maturation of protein E / nucleosomal DNA binding / ER Quality Control Compartment (ERQC) / Myoclonic epilepsy of Lafora / FLT3 signaling by CBL mutants / Prevention of phagosomal-lysosomal fusion / IRAK2 mediated activation of TAK1 complex / Alpha-protein kinase 1 signaling pathway / Glycogen synthesis / IRAK1 recruits IKK complex / IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation / Membrane binding and targetting of GAG proteins / Endosomal Sorting Complex Required For Transport (ESCRT) / IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation / PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1 / Negative regulation of FLT3 / Constitutive Signaling by NOTCH1 HD Domain Mutants / Regulation of FZD by ubiquitination / TICAM1,TRAF6-dependent induction of TAK1 complex / NOTCH2 Activation and Transmission of Signal to the Nucleus / TICAM1-dependent activation of IRF3/IRF7 / Inhibition of DNA recombination at telomere / APC/C:Cdc20 mediated degradation of Cyclin B / p75NTR recruits signalling complexes / Downregulation of ERBB4 signaling / telomere organization / APC-Cdc20 mediated degradation of Nek2A / PINK1-PRKN Mediated Mitophagy / TRAF6-mediated induction of TAK1 complex within TLR4 complex / TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling / Pexophagy / Regulation of innate immune responses to cytosolic DNA / InlA-mediated entry of Listeria monocytogenes into host cells / VLDLR internalisation and degradation / RNA Polymerase I Promoter Opening / embryo implantation / Downregulation of ERBB2:ERBB3 signaling / NF-kB is activated and signals survival / NRIF signals cell death from the nucleus / Regulation of PTEN localization / Assembly of the ORC complex at the origin of replication / Activated NOTCH1 Transmits Signal to the Nucleus / Regulation of BACH1 activity / Translesion synthesis by REV1 / Synthesis of active ubiquitin: roles of E1 and E2 enzymes / Translesion synthesis by POLK / MAP3K8 (TPL2)-dependent MAPK1/3 activation / TICAM1, RIP1-mediated IKK complex recruitment / Downregulation of TGF-beta receptor signaling / DNA methylation / Activation of IRF3, IRF7 mediated by TBK1, IKKε (IKBKE) / Translesion synthesis by POLI / Gap-filling DNA repair synthesis and ligation in GG-NER / Josephin domain DUBs / neuron projection morphogenesis / Regulation of activated PAK-2p34 by proteasome mediated degradation / Condensation of Prophase Chromosomes / InlB-mediated entry of Listeria monocytogenes into host cell / IKK complex recruitment mediated by RIP1 / JNK (c-Jun kinases) phosphorylation and activation mediated by activated human TAK1 / ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression / SIRT1 negatively regulates rRNA expression / Chromatin modifications during the maternal to zygotic transition (MZT) / TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition) / regulation of mitochondrial membrane potential / N-glycan trimming in the ER and Calnexin/Calreticulin cycle / PRC2 methylates histones and DNA / Autodegradation of Cdh1 by Cdh1:APC/C / TNFR1-induced NF-kappa-B signaling pathway / APC/C:Cdc20 mediated degradation of Securin / positive regulation of protein ubiquitination
Similarity search - Function
Arc Repressor Mutant, subunit A - #2230 / DNA (cytosine-5)-methyltransferase 1-like / DNA (cytosine-5)-methyltransferase 1, replication foci domain / Cytosine specific DNA methyltransferase replication foci domain / DMAP1-binding Domain / DMAP1-binding Domain / DMAP1-binding domain / DMAP1-binding domain profile. / DNA methylase, C-5 cytosine-specific, conserved site / C-5 cytosine-specific DNA methylases C-terminal signature. ...Arc Repressor Mutant, subunit A - #2230 / DNA (cytosine-5)-methyltransferase 1-like / DNA (cytosine-5)-methyltransferase 1, replication foci domain / Cytosine specific DNA methyltransferase replication foci domain / DMAP1-binding Domain / DMAP1-binding Domain / DMAP1-binding domain / DMAP1-binding domain profile. / DNA methylase, C-5 cytosine-specific, conserved site / C-5 cytosine-specific DNA methylases C-terminal signature. / DNA methylase, C-5 cytosine-specific, active site / C-5 cytosine-specific DNA methylases active site. / CXXC zinc finger domain / C-5 cytosine-specific DNA methylase (Dnmt) domain profile. / Zinc finger, CXXC-type / Zinc finger CXXC-type profile. / C-5 cytosine methyltransferase / C-5 cytosine-specific DNA methylase / Bromo adjacent homology (BAH) domain superfamily / Bromo adjacent homology domain / Bromo adjacent homology (BAH) domain / BAH domain / BAH domain profile. / Histone H3 signature 1. / Histone H3 signature 2. / Histone H3 / Histone H3/CENP-A / Histone H2A/H2B/H3 / Core histone H2A/H2B/H3/H4 / Ubiquitin domain signature. / Ubiquitin conserved site / Ubiquitin domain / Histone-fold / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / Arc Repressor Mutant, subunit A / Ubiquitin-like domain superfamily / S-adenosyl-L-methionine-dependent methyltransferase superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
CITRATE ANION / Ubiquitin B / Polyubiquitin-B / Histone H3.3 / DNA (cytosine-5)-methyltransferase 1
Similarity search - Component
Biological speciesHomo sapiens (human)
Bos taurus (cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.01 Å
AuthorsRen, W. / Song, J.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)1R35GM119721 United States
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2020
Title: Direct readout of heterochromatic H3K9me3 regulates DNMT1-mediated maintenance DNA methylation.
Authors: Ren, W. / Fan, H. / Grimm, S.A. / Guo, Y. / Kim, J.J. / Yin, J. / Li, L. / Petell, C.J. / Tan, X.F. / Zhang, Z.M. / Coan, J.P. / Gao, L. / Cai, L. / Detrick, B. / Cetin, B. / Cui, Q. / ...Authors: Ren, W. / Fan, H. / Grimm, S.A. / Guo, Y. / Kim, J.J. / Yin, J. / Li, L. / Petell, C.J. / Tan, X.F. / Zhang, Z.M. / Coan, J.P. / Gao, L. / Cai, L. / Detrick, B. / Cetin, B. / Cui, Q. / Strahl, B.D. / Gozani, O. / Wang, Y. / Miller, K.M. / O'Leary, S.E. / Wade, P.A. / Patel, D.J. / Wang, G.G. / Song, J.
History
DepositionAug 1, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 15, 2020Provider: repository / Type: Initial release
Revision 1.1Jul 29, 2020Group: Database references / Derived calculations
Category: citation / citation_author ...citation / citation_author / struct_conn / struct_conn_type
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id
Revision 1.2Aug 12, 2020Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ubiquitin
B: Ubiquitin
C: DNA (cytosine-5)-methyltransferase 1
D: Histone H3.3
E: Ubiquitin
F: Ubiquitin
G: DNA (cytosine-5)-methyltransferase 1
H: Histone H3.3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,78511
Polymers96,4668
Non-polymers3203
Water86548
1
A: Ubiquitin
B: Ubiquitin
C: DNA (cytosine-5)-methyltransferase 1
D: Histone H3.3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,4876
Polymers48,2334
Non-polymers2552
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5820 Å2
ΔGint-34 kcal/mol
Surface area18130 Å2
MethodPISA
2
E: Ubiquitin
F: Ubiquitin
G: DNA (cytosine-5)-methyltransferase 1
H: Histone H3.3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,2985
Polymers48,2334
Non-polymers651
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6720 Å2
ΔGint-31 kcal/mol
Surface area18420 Å2
MethodPISA
Unit cell
Length a, b, c (Å)70.322, 196.445, 67.703
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x+1/2,y+1/2,-z
#4: -x,-y,z

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Components

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Protein , 2 types, 6 molecules ABEFCG

#1: Protein
Ubiquitin


Mass: 8709.999 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: UBB / Production host: Escherichia coli (E. coli) / References: UniProt: J3QS39, UniProt: P0CG47*PLUS
#2: Protein DNA (cytosine-5)-methyltransferase 1 / Dnmt1


Mass: 28002.469 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bos taurus (cattle) / Gene: DNMT1 / Production host: Escherichia coli (E. coli)
References: UniProt: Q24K09, DNA (cytosine-5-)-methyltransferase

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Protein/peptide , 1 types, 2 molecules DH

#3: Protein/peptide Histone H3.3


Mass: 2810.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: P84243

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Non-polymers , 3 types, 51 molecules

#4: Chemical ChemComp-FLC / CITRATE ANION


Mass: 189.100 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H5O7 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 48 / 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: 2.54 Å3/Da / Density % sol: 51.62 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 3.5 / Details: 0.1M citric acid (pH 3.5), 28% PEG8000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 0.9774 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 7, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9774 Å / Relative weight: 1
ReflectionResolution: 3.01→49.11 Å / Num. obs: 19128 / % possible obs: 99.07 % / Redundancy: 9.8 % / Biso Wilson estimate: 78.47 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.1262 / Net I/σ(I): 12.3
Reflection shellResolution: 3.01→3.118 Å / Num. unique obs: 1774 / CC1/2: 0.583

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.01→49.11 Å / SU ML: 0.4475 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.5407
RfactorNum. reflection% reflection
Rfree0.2724 1910 10 %
Rwork0.216 --
obs0.2217 19093 98.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 84.37 Å2
Refinement stepCycle: LAST / Resolution: 3.01→49.11 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6186 0 13 48 6247
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00256311
X-RAY DIFFRACTIONf_angle_d0.53078580
X-RAY DIFFRACTIONf_chiral_restr0.0403990
X-RAY DIFFRACTIONf_plane_restr0.00441124
X-RAY DIFFRACTIONf_dihedral_angle_d7.0863836
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.01-3.090.40921290.33571070X-RAY DIFFRACTION89.54
3.09-3.170.38041150.30261190X-RAY DIFFRACTION96.52
3.17-3.260.33741410.28161205X-RAY DIFFRACTION98.9
3.26-3.370.35051320.27381228X-RAY DIFFRACTION99.78
3.37-3.490.29561390.25841206X-RAY DIFFRACTION100
3.49-3.630.32881390.25181219X-RAY DIFFRACTION100
3.63-3.790.29721320.22621237X-RAY DIFFRACTION100
3.79-3.990.27211360.22291224X-RAY DIFFRACTION99.93
3.99-4.240.25951310.19881251X-RAY DIFFRACTION100
4.24-4.570.23711430.17541219X-RAY DIFFRACTION100
4.57-5.030.24041410.17131249X-RAY DIFFRACTION100
5.03-5.760.27661390.20461258X-RAY DIFFRACTION100
5.76-7.250.25391400.21981270X-RAY DIFFRACTION99.93
7.25-49.110.23181530.19641357X-RAY DIFFRACTION99.54
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)
11.586948482050.188427190101-0.9511502386070.0894924725971-0.05101881143661.030721905550.2716595907530.551344646303-0.281878526877-1.11041568569-0.9961551035430.209055438605-0.491549923744-0.5592883588620.3985014587240.8627112177580.1262264417290.00963656659190.626214779534-0.1131675100870.47075735904337.671468026916.443780915321.8308736839
24.50516115094-0.8609270655220.3657346670591.35372556476-1.797239060063.936518283050.440803745581.488949929050.0142218681816-0.398511143393-0.277539884249-1.443377235450.5390274874741.43915603668-0.2989024154680.9442759990120.447657004550.04320358066840.816526132911-0.1923432909810.9650601159743.117805657910.406998821926.5014153307
33.40921300833-0.3960625907921.650060016131.8522139020.5363192580552.868613784340.365573437628-0.0165120431503-0.0212802436637-0.0964292133106-0.0743241420619-0.5019150990850.7058055047150.427884591609-0.2111474549190.6549340152160.1075221132290.02958910445970.549581839155-0.1599932862240.59197846599734.090148411111.843919929929.730279056
40.3677454543580.385491448330.9041267720022.421267218850.2849419341641.983967651790.4469860485810.26945197497-1.08789586447-1.56858083599-0.01109563933480.5265869555611.45718642934-1.14658099905-0.386018455721.74446254595-0.409464111908-0.1455218839720.7828009971220.07194552013821.1014097718617.1079962689-1.5700521097244.6657799679
52.683285278251.255623443912.472346055730.5843308921591.139487889932.266971650460.104488815771-0.190545571607-0.3145475418740.173750228691-0.06257557153240.514862483210.382616474592-0.574422888808-0.03155443546061.32357260319-2.141516914810.3653241319891.370901413151.629992106021.13724288428.76765434022-4.9904299434455.8075845267
62.109912659142.119483986434.301148884259.101248007391.020943855862.017689320990.642149106153-0.605895977339-1.70406896090.4368171227941.25870617941-0.3959843604042.367879746580.830206483452-1.159141621851.57000886118-0.0739237837512-0.322957936110.7636464532920.2751105713660.68786759939320.0448660663-3.4953262066554.7966755136
78.31650288529-3.311695645732.385861797746.01994291137-1.882849035573.258837733390.880238051351-1.02834198418-1.02390486809-0.0749325991812-0.1986502799260.4699419210450.9734147132970.519264156282-0.5318140154331.04875116887-0.2358451515570.02540852836130.8436358407370.1447168980490.63889701189223.06071973633.809734706155.5159567372
80.0460929148856-0.0994887372535-2.51431504171E-62.58718036929-1.336689489550.6687390887480.103056299601-1.75994025316-0.7013814995290.3909475295010.6080891229110.138548539183-0.7234385787271.15159625889-0.4760963935940.991491076851-0.112192606050.2361773991251.3649175083-0.09454727494430.7325656529911.70528310878.0297351117755.8662024898
94.448427808492.24655939977-2.037304531791.983552542260.1550899252822.272225794680.893190539446-1.406775610290.07243127020350.117657880355-0.184179923630.795193709297-0.142830700857-1.68423250926-0.3301774923490.651564923265-0.2903284083660.0173211034570.9642015917930.1981984125790.97300837139810.58538340423.3527263637650.4264885621
102.31562497474-0.660475103912-3.133876183861.538601901521.575297032465.733687595470.96028121793-1.105923312970.09286247253321.108675170010.284045357475-1.893685707610.4403222294481.62011607796-0.3814719475621.150727021630.191998556795-0.4435394400731.516676741330.2695686295640.93662848321431.76851561210.196565077957.3928277977
119.37416219362-2.691302112290.792115103219.08699666216-0.09008833857338.239897658210.658113611763-1.518323314571.5120590846-0.5977595466380.180101859526-1.020044178990.01860742751071.05729127698-0.9036765127670.76666149258-0.07795570303650.2220931034830.789290452677-0.1327962508980.54882252278629.375996852438.467648766967.83676539
122.68185995867-1.079143119642.192561605250.683515604059-0.6038033251262.105542744520.3933508138440.54838690356-0.586565976680.2199592378230.2909017922770.3100265373320.03717768447530.461041318436-0.6483453087090.71869413361-0.07482473595090.1626337301621.061662993030.03899679752720.51655685828522.868618589237.328441814758.3186712842
136.54943248883-4.055815590682.661043368766.66701954898-0.9810201632774.18584321571-1.298097946250.5024395506450.09724062982550.851123349735-0.05220272953190.5390209002070.652628961664-1.176311437741.191828948310.582465459239-0.0418195079520.129044993350.522025768097-0.001500895457210.70042712265116.701168699622.321372858350.9904565002
147.60634844530.0278575651057-1.324167922761.320257260991.477039424036.14008097922-0.1169085031641.854991830810.00850690743561-0.260518806961-0.259799608860.6668125533440.4317195310360.0187050479598-0.2160970472730.668768723135-0.09054163107560.04286206592740.3080546125410.06736741548240.68288569975320.464901840613.855191159140.0025543055
152.599720097511.89566084077-2.923890765095.49868113355-3.472685188016.73609438321-0.262313199681-0.836249774219-0.314697008409-0.223895783009-1.392218202130.5337976257971.592090777081.301603221850.8855162295180.4791245915660.0557561275916-0.2132040072560.59994817827-0.06510723483510.6591478366329.805882640314.359302784843.9144822731
162.123162591360.209617837104-0.5041289553282.86383515270.9891823072732.358001747720.1733764720560.0317161699982-0.435042692026-0.1251542896490.002083461127890.122785118903-0.189530001155-0.4878644223060.008130893259610.515909939004-0.006738969264630.1439461052260.414970284069-0.09321268082460.47955419200627.652425344326.856697831351.8667544896
173.323822065541.056717090260.02342830125932.76024713005-0.2369170189151.652990976120.2678997721230.1782751807120.175714301422-0.195634672329-0.2660659474750.0616102997484-0.215451694255-0.133517433132-0.1688398509090.423466962612-0.02119554830280.06393719593230.415461934614-0.03680633425560.42449537543638.462103723428.452768848744.9057688082
182.95903849718-1.239182360390.4214522500185.009558549590.269292524674.738752950660.1462818293460.110782851540.479390826956-0.4748668343270.107119426871-1.07933224236-0.5459138156160.78141359135-0.2815158453840.4630832555330.03463184443410.1100952768330.8733226423910.06018157457520.7273360986250.685985587238.724163143238.8308735206
193.177405935170.922887465994-0.4501166612428.159630682330.1372346423393.512035451390.192690282204-2.54131886271-0.3231435628390.189743321042-0.4306866759320.296921314209-0.3489078980250.444741526980.1524837909390.395670821428-0.03517858038910.02235768204120.822223500682-0.2315409994420.88120327452150.79209772131.318566029649.5547774159
200.9394577898321.49605898809-1.011367897982.87850403096-1.963399125311.31325306641-0.389287625821-0.124659845654-0.251416783865-0.1200934463820.663089748206-1.08181268605-0.7135363934680.2502808322880.3368093918160.8786349812140.485706035739-0.2118299367871.30136390058-0.3351514824621.2170320132959.846056405630.441351238648.970367536
213.198066540833.141338523223.920318487833.021302264023.856428713124.842300721441.528179055520.8200722802510.521034659737-0.5320108850820.642067629706-0.86948887928-0.2663911403751.37038209553-0.5178240181820.7813172760710.4080282511520.0738098664471.03748809071-0.2767741735990.73389541633350.77772281614.586618315636.3384957656
225.33337823427-1.51876058937-0.8922649618623.835868414211.39059181972.709903799370.108426398549-0.7031472964030.1591415932990.0436670151582-0.302167378471-0.310623851090.482432929370.02029539080180.2947695928190.6470422461860.0726431163511-0.09417139805320.4835654435650.1465086408790.76675792105940.49582912618.90282057557.7662352883
234.1568550488-1.446326448380.8694152427786.02808674823-3.100767606046.627509903210.471954147799-0.1426199440910.862967486781.47197111627-0.7172320291830.445612875519-1.386830943610.0778958482845-0.2116636152870.700438204869-0.1075634178410.204852619220.64108714538-0.09350667701350.5097738947622.9607093088322.257402597537.6745217529
242.03756780248-2.309002270310.3987657887146.0047839048-1.063011748921.820931091220.612167348107-1.20498357750.4678677138170.918363413677-0.4699076482720.529678433174-0.352642575757-0.170902546328-0.3871234366640.902182760721-0.2810837100210.2158087657290.926063020481-0.1104483904130.753192284270.2135654386914.065135694741.6773356304
254.510880044811.208261528391.050979473013.34739771018-1.9768189544.772586635040.530045167915-0.556327695804-0.2461298496450.2376537796170.5414396897481.725136392980.232928017015-1.00946511045-0.751774934730.563801614972-0.1683720255950.05775352371520.837602930244-0.1375609555011.09070548036-4.6742389647113.912948811634.2201859781
264.86396030176-0.7671849828360.7213689249770.4100505138890.1377489327530.4842142214430.02579035087041.1588934912-0.3469132604540.599765199841-0.485013379229-0.952095822495-0.0835461622652-0.7862298873760.3556408678840.615524481767-0.307658568305-0.03995411327360.9822494701060.1712459393620.72737359649-1.2971216971215.406420665126.7859393961
273.39088029031.22012562750.7761986951290.4384136571080.2951188465750.1829761718960.251740955640.3448533317960.170808840308-0.336074201042-0.290647904962-0.5650423589690.5155449516160.381881215719-0.2634098477540.8796908195070.1391397850790.3048867825730.9527695262380.2689180027060.85223373442111.672338984314.019605421331.3270367751
282.166597744050.427871141064-0.699977584273.9388734447-1.230312603231.14451716245-0.277979439561-0.475210559003-1.7547995665-0.773931997476-0.3280325383650.4118972642650.308581497-0.16481538114-0.08031974258090.980470797821-0.419469428362-0.00352119623610.653697267879-0.06648046680260.8757262698917.316249564436.2590770814434.8177211103
292.85338679838-0.05439782482462.072575817913.58125233881-2.918262719933.81273954532-0.111807837958-0.5161297210941.018074870130.1530055917710.428498812579-0.380872891028-0.6450079222870.258118721454-0.5165280558680.44514361926-0.0256043353742-0.03927360760580.615376708394-0.1028786810340.4310269375439.7818337349315.309366573243.4939890585
301.82485574266-1.071200080142.09738482670.681315812456-1.204203645662.432687592810.343790292349-0.119057159613-0.300581257459-0.464947426296-0.42098304286-0.4447537754110.09507806048170.3364507966250.1333855076120.996051895253-0.2692385195140.2705167234270.848547317337-0.20559605110.3578852889865.0106213620519.857948399530.8794974073
317.662762197584.56255432527-4.107017879597.887122063181.821285862965.664949462720.02899415540360.8114374227731.1823410999-1.054208572740.2615513885530.7054833562620.686199111547-0.108646722859-0.4797759116830.760351730978-0.271360971401-0.2929164820340.950117656266-0.2274083509470.903932822772-3.4675185491619.784716458316.4698802757
320.656627383623-1.614501176930.2941114227734.611474746540.1127114217380.9787857415860.2982318454180.186061061117-0.3958102410560.303235032980.3554128803330.1625690975450.3912657791251.729532750180.2542624389271.226090924290.1151813059050.078229457311.11550777777-0.3108008021280.62237741647621.98008172240.31970028016412.8995756713
330.365492976189-0.297263768401-0.3022256890230.2067044517310.1991756557140.2560532050750.28712949807-0.0403197728824-0.8096578187731.387913891360.623804762622-0.6913631821980.9207954756680.133461936547-0.4594022721071.85246722174-0.1051661184-0.1245351346741.233815189-0.3479685093820.73895930763915.61921034442.6137084635114.6821093896
344.0125599861-3.520283895972.524647373043.12595126974-2.236278510971.59170202065-0.1075642504730.436187316959-0.549810645077-0.0804407570920.207957003593-0.109154183978-0.03559684109140.2965509803970.1528090886021.428061147120.3574217480880.01741551221961.94737211156-0.7201129079651.3799703047126.2061011806-2.239300014251.85526065561
352.193516716520.3338471370210.9653954533954.49508076381-0.1552441882934.539607056440.9402309549420.956669497985-0.4348553441150.1858994618621.5074174526-1.355107818510.8332718552380.259729305406-1.229507177961.08298607710.168374728792-0.1496977772131.0522833408-0.2468304499090.79886582912915.28722447231.455202340714.17041768043
361.07237154443-0.334318248527-0.5661781501522.28071125411-0.870494676344.136061387150.9504787303870.579580508422-0.0558064291155-0.9694386915180.2551012404290.8921227761120.6457142817440.138505880838-0.8645074090661.248930362380.423443340386-0.2415919465590.647296480952-0.08215903217820.8590403097813.75149293639.128698546764.34116766718
374.63997522961-1.158216377555.961417570730.750472434386-1.89240718138.023452076990.3373553977460.6510281409490.5748957765290.427489756880.255217477448-0.5491177814760.300575955902-0.0807243209026-0.09837209427161.531073142230.2745454514750.1623664732121.045678651710.004307002587330.67231058916626.388257388312.5548433179.66797238145
381.101841655281.04239963868-0.8150123975872.80903017760.3233478698031.89859808356-0.0557518427250.949948990374-0.0809628843155-0.511318530646-0.337139496156-0.108216648515-0.501055848065-0.23329936068-0.2454574030391.670518909770.4780023823260.1392997388172.1359314815-0.2905175549220.86101186738627.7790438097.463186920931.40879400363
392.43327416777-0.2196414236013.066337178341.42920020840.4945204624214.311980691030.629478860978-1.18428230095-0.3614042446590.4017266716860.196756340307-0.0076005814040.21119160386-0.692810181629-0.1337352044420.5265891720210.843443585701-1.667715552663.22931137827-0.512263160753-0.95978823066631.11256693350.8814069467711.3902507171
400.6799888977090.6464785013320.3787371217740.818581901254-0.3330456623012.052285110410.4145076096760.154593483827-0.259141306938-0.043653344566-0.6191911547470.141180224291-0.3571929060670.1534516279120.2284356121240.8800628062970.0338500376646-0.2597681370880.681144780976-0.2684820879140.78725644316819.5429042318.2622526236511.9940744624
415.09169823701-0.311709444325-3.818863003030.1355887692640.2027123830912.903414419790.9635117944271.56203493726-0.112721299929-0.9596002970090.04969073797121.46788749165-0.0157020735539-1.09179385318-0.5763829398671.015753817890.0185612903635-0.3665631757751.30977702344-0.2502539612761.262895543346.4689892163617.70488837663.87692966207
422.75143183471-0.1065022185181.054067051113.195340106310.4543142904911.39673948973-0.172264935520.5703239997140.569575980168-0.3662169691560.4374897019790.781721245118-0.143687723157-0.386002467815-0.2263349466690.791849531359-0.06919032936490.2074029444210.7060636933180.05814619635380.86971159084216.050245112345.35808635320.955425861137
432.81201345441-0.717707673281.222437267732.76969182449-0.01075613590043.666448890370.328007896015-0.265835165973-0.2818154760140.783572755433-0.1502453797360.2001148699940.4605618627630.246528955117-0.1355430164630.742380403731-0.054651232075-0.03422480647370.449632948727-0.08143641981360.60424842392716.618029323615.957578503116.9008475427
442.291766967651.38564108368-0.670148967082.38439629959-1.611342986110.7564397707410.162538090680.0624553176512-0.109453426862-0.0876672492876-0.121129152590.2060462251110.000756883485576-0.2730412731520.10780330120.5768160140420.05565321889030.1152540989070.45995452495-0.06361198672020.44851199963113.564491410631.085396496312.5778910288
452.32178604165-0.7691215021540.9687677169851.501961612450.07595983301651.835966365940.0962514026601-0.3759450131680.259571776837-0.1640515006160.0533268725293-0.005670770629590.000269500573332-0.0274940815429-0.06439719041730.5252687523970.01223358234780.1408042778520.546567752264-0.01676904193330.538032174975-0.475751084235.797688041520.9087918136
462.00730217163-1.08326112339-0.2303687484241.682145665481.285552385862.009237203240.5414371037460.43433036120.531712698137-0.3407320003680.0694916655663-0.446653863016-0.055281729970.0487241853215-0.401749299320.602540972692-0.08033463639640.050955939610.7167985240690.01972087617860.814715812137-4.6929496401442.354645662920.2057826379
470.5529532627990.4803522087790.6363268197090.1680831689690.2291207088310.6897504743070.9033152016960.769467044736-0.3631884360840.250048819011-0.9833035209091.01779562739-0.0814219277349-0.4113033046480.01357222279030.7687428922940.01265018653730.1286804401311.478570015910.07574898497331.02487629464-17.051574956435.036411687316.5131718613
48-0.01821532653130.0346549703063-0.02144705094410.0270962610731-0.02731381204740.0001386180028430.0925925256664-0.3728598126550.3002148785850.0967006576148-0.825646386510.6323695128460.160176560924-0.2395067592880.3473342427380.7940464185010.145870775863-0.05216452126631.45733496030.130361520950.821356729495-11.025424068121.717211683526.0553629559
493.942282223891.02912681588-2.372911792071.90829635326-2.089232618152.726792661980.133130021916-0.134059432107-0.858433116648-0.1813659029240.08194281351870.6757724437860.0260498059132-0.427853918651-0.2532995852440.705872711884-0.158336968412-0.1791816278861.21845570154-0.08741824787830.6350408666940.040061816651926.94518595774.34939486269
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 22 )
2X-RAY DIFFRACTION2chain 'A' and (resid 23 through 34 )
3X-RAY DIFFRACTION3chain 'A' and (resid 35 through 76 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 16 )
5X-RAY DIFFRACTION5chain 'B' and (resid 17 through 22 )
6X-RAY DIFFRACTION6chain 'B' and (resid 23 through 34 )
7X-RAY DIFFRACTION7chain 'B' and (resid 35 through 44 )
8X-RAY DIFFRACTION8chain 'B' and (resid 45 through 54 )
9X-RAY DIFFRACTION9chain 'B' and (resid 55 through 71 )
10X-RAY DIFFRACTION10chain 'B' and (resid 72 through 76 )
11X-RAY DIFFRACTION11chain 'C' and (resid 348 through 362 )
12X-RAY DIFFRACTION12chain 'C' and (resid 363 through 367 )
13X-RAY DIFFRACTION13chain 'C' and (resid 368 through 378 )
14X-RAY DIFFRACTION14chain 'C' and (resid 379 through 387 )
15X-RAY DIFFRACTION15chain 'C' and (resid 396 through 406 )
16X-RAY DIFFRACTION16chain 'C' and (resid 407 through 460 )
17X-RAY DIFFRACTION17chain 'C' and (resid 461 through 516 )
18X-RAY DIFFRACTION18chain 'C' and (resid 517 through 544 )
19X-RAY DIFFRACTION19chain 'C' and (resid 545 through 564 )
20X-RAY DIFFRACTION20chain 'C' and (resid 565 through 588 )
21X-RAY DIFFRACTION21chain 'D' and (resid 2 through 8 )
22X-RAY DIFFRACTION22chain 'D' and (resid 10 through 19 )
23X-RAY DIFFRACTION23chain 'E' and (resid 0 through 11 )
24X-RAY DIFFRACTION24chain 'E' and (resid 12 through 22 )
25X-RAY DIFFRACTION25chain 'E' and (resid 23 through 34 )
26X-RAY DIFFRACTION26chain 'E' and (resid 35 through 44 )
27X-RAY DIFFRACTION27chain 'E' and (resid 45 through 49 )
28X-RAY DIFFRACTION28chain 'E' and (resid 50 through 59 )
29X-RAY DIFFRACTION29chain 'E' and (resid 60 through 65 )
30X-RAY DIFFRACTION30chain 'E' and (resid 66 through 71 )
31X-RAY DIFFRACTION31chain 'E' and (resid 72 through 76 )
32X-RAY DIFFRACTION32chain 'F' and (resid 1 through 7 )
33X-RAY DIFFRACTION33chain 'F' and (resid 8 through 16 )
34X-RAY DIFFRACTION34chain 'F' and (resid 17 through 22 )
35X-RAY DIFFRACTION35chain 'F' and (resid 23 through 34 )
36X-RAY DIFFRACTION36chain 'F' and (resid 35 through 44 )
37X-RAY DIFFRACTION37chain 'F' and (resid 45 through 49 )
38X-RAY DIFFRACTION38chain 'F' and (resid 50 through 59 )
39X-RAY DIFFRACTION39chain 'F' and (resid 60 through 64 )
40X-RAY DIFFRACTION40chain 'F' and (resid 65 through 71 )
41X-RAY DIFFRACTION41chain 'F' and (resid 72 through 76 )
42X-RAY DIFFRACTION42chain 'G' and (resid 348 through 367 )
43X-RAY DIFFRACTION43chain 'G' and (resid 368 through 400 )
44X-RAY DIFFRACTION44chain 'G' and (resid 401 through 460 )
45X-RAY DIFFRACTION45chain 'G' and (resid 461 through 531 )
46X-RAY DIFFRACTION46chain 'G' and (resid 532 through 564 )
47X-RAY DIFFRACTION47chain 'G' and (resid 565 through 589 )
48X-RAY DIFFRACTION48chain 'H' and (resid 2 through 8 )
49X-RAY DIFFRACTION49chain 'H' and (resid 10 through 20 )

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