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- PDB-7lry: Structure of HIV-1 Reverse Transcriptase in complex with DNA, (-)... -

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Basic information

Entry
Database: PDB / ID: 7lry
TitleStructure of HIV-1 Reverse Transcriptase in complex with DNA, (-)FTC-TP, and CA(2+) ion
Components
  • (Reverse transcriptase ...) x 2
  • DNA/RNA (38-MER)
KeywordsTRANSFERASE/DNA / Human immunodeficiency virus 1 / Protein/dsDNA / Aptamer / dNTP / TRANSFERASE / TRANSFERASE-DNA complex
Function / homology
Function and homology information


HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / retroviral ribonuclease H / exoribonuclease H / exoribonuclease H activity / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / RNA stem-loop binding ...HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / retroviral ribonuclease H / exoribonuclease H / exoribonuclease H activity / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / RNA stem-loop binding / viral penetration into host nucleus / host multivesicular body / RNA-directed DNA polymerase activity / RNA-DNA hybrid ribonuclease activity / Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases / host cell / viral nucleocapsid / DNA recombination / DNA-directed DNA polymerase / aspartic-type endopeptidase activity / Hydrolases; Acting on ester bonds / DNA-directed DNA polymerase activity / symbiont-mediated suppression of host gene expression / viral translational frameshifting / lipid binding / symbiont entry into host cell / host cell nucleus / host cell plasma membrane / virion membrane / structural molecule activity / proteolysis / DNA binding / zinc ion binding / membrane
Similarity search - Function
Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. / Integrase-like, N-terminal / Integrase DNA binding domain / Integrase, C-terminal domain superfamily, retroviral / Integrase, N-terminal zinc-binding domain ...Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. / Integrase-like, N-terminal / Integrase DNA binding domain / Integrase, C-terminal domain superfamily, retroviral / Integrase, N-terminal zinc-binding domain / Integrase, C-terminal, retroviral / Integrase DNA binding domain profile. / Immunodeficiency lentiviral matrix, N-terminal / gag gene protein p17 (matrix protein) / RNase H / Integrase core domain / Integrase, catalytic core / Integrase catalytic domain profile. / Retropepsin-like catalytic domain / Matrix protein, lentiviral and alpha-retroviral, N-terminal / Retroviral nucleocapsid Gag protein p24, C-terminal domain / Gag protein p24 C-terminal domain / RNase H type-1 domain profile. / Ribonuclease H domain / Retropepsins / Retroviral aspartyl protease / Aspartyl protease, retroviral-type family profile. / Peptidase A2A, retrovirus, catalytic / Retrovirus capsid, C-terminal / Reverse transcriptase domain / Reverse transcriptase (RNA-dependent DNA polymerase) / Reverse transcriptase (RT) catalytic domain profile. / Retroviral matrix protein / Retrovirus capsid, N-terminal / zinc finger / Zinc knuckle / Zinc finger, CCHC-type superfamily / Zinc finger, CCHC-type / Zinc finger CCHC-type profile. / Aspartic peptidase, active site / Eukaryotic and viral aspartyl proteases active site. / Aspartic peptidase domain superfamily / Ribonuclease H superfamily / Ribonuclease H-like superfamily / Reverse transcriptase/Diguanylate cyclase domain / DNA/RNA polymerase superfamily
Similarity search - Domain/homology
Chem-1RY / AMMONIUM ION / DNA / DNA (> 10) / Gag-Pol polyprotein
Similarity search - Component
Biological speciesHuman immunodeficiency virus type 1
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.45 Å
AuthorsHoang, A. / Ruiz, F.X. / Arnold, E.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R37 AI027690 United States
CitationJournal: Drug Discov Today / Year: 2022
Title: Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Authors: Ruiz, F.X. / Hoang, A. / Dilmore, C.R. / DeStefano, J.J. / Arnold, E.
History
DepositionFeb 17, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 23, 2022Provider: repository / Type: Initial release
Revision 1.1Mar 9, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name
Revision 1.2Jul 6, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.3Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Reverse transcriptase p66
B: Reverse transcriptase p51
C: Reverse transcriptase p66
D: Reverse transcriptase p51
F: DNA/RNA (38-MER)
E: DNA/RNA (38-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)254,83330
Polymers251,4706
Non-polymers3,36324
Water5,423301
1
A: Reverse transcriptase p66
B: Reverse transcriptase p51
E: DNA/RNA (38-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)127,65417
Polymers125,7353
Non-polymers1,91914
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Reverse transcriptase p66
D: Reverse transcriptase p51
F: DNA/RNA (38-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)127,17913
Polymers125,7353
Non-polymers1,44410
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)90.256, 129.193, 131.320
Angle α, β, γ (deg.)90.000, 100.860, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 463 or resid 465 through 602))
d_2ens_1(chain "C" and (resid 1 through 463 or resid 465 through 602))
d_1ens_2(chain "B" and (resid 6 through 213 or resid 226...
d_2ens_2(chain "D" and (resid 6 through 393 or resid 395 through 427 or resid 502 through 504))
d_1ens_3chain "E"
d_2ens_3(chain "F" and resid -1 through 33)

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1PROARGA1 - 463
d_12ens_1LYSSERA467 - 555
d_13ens_1SO4SO4B
d_14ens_1GOLGOLC
d_21ens_1PROARGL1 - 463
d_22ens_1LYSSERL465 - 553
d_23ens_1SO4SO4M
d_24ens_1GOLGOLN
d_11ens_2GLUGLYE3 - 210
d_12ens_2PROILEE213 - 380
d_13ens_2LYSTYRE384 - 416
d_14ens_2GOLGOLI
d_15ens_2GOLGOLJ
d_16ens_2GOLGOLK
d_21ens_2GLUILEO1 - 376
d_22ens_2LYSTYRO380 - 412
d_23ens_2GOLGOLQ
d_24ens_2GOLGOLR
d_25ens_2GOLGOLS
d_11ens_3DTDGV
d_21ens_3DTDGT

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.75105401691, -0.642578068955, -0.151694722988), (0.597605591223, 0.563941416866, 0.569945291833), (-0.280687408023, -0.518713315466, 0.807558713243)39.0716814465, -217.463008566, 20.8907428411
2given(0.768842739526, -0.628079241756, -0.119988782615), (0.566867520293, 0.582652215749, 0.582389568862), (-0.295875068761, -0.515783735259, 0.804005648069)29.9054574024, -222.059172107, 21.7775137143
3given(0.751950170354, -0.645795919091, -0.132357743215), (0.593043822287, 0.575012751243, 0.563612775543), (-0.287871440319, -0.502302664529, 0.815366216528)33.4569826582, -215.893921938, 18.0074501078

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Components

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Reverse transcriptase ... , 2 types, 4 molecules ACBD

#1: Protein Reverse transcriptase p66


Mass: 63874.133 Da / Num. of mol.: 2 / Mutation: C280S, D498N
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus type 1 / Production host: Escherichia coli (E. coli)
References: UniProt: P03366, RNA-directed DNA polymerase, DNA-directed DNA polymerase, retroviral ribonuclease H
#2: Protein Reverse transcriptase p51


Mass: 50096.539 Da / Num. of mol.: 2 / Mutation: C280S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus type 1 / Production host: Escherichia coli (E. coli) / References: UniProt: P03366

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DNA chain / Sugars , 2 types, 4 molecules FE

#3: DNA chain DNA/RNA (38-MER)


Mass: 11764.525 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: Polysaccharide beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose


Type: oligosaccharide / Mass: 342.297 Da / Num. of mol.: 2 / Source method: obtained synthetically
DescriptorTypeProgram
DFrufb2-1DGlcpaGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[ha122h-2b_2-5][a2122h-1a_1-5]/1-2/a2-b1WURCSPDB2Glycan 1.1.0
[][b-D-Fruf]{[(2+1)][a-D-Glcp]{}}LINUCSPDB-CARE

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Non-polymers , 7 types, 323 molecules

#5: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO4
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#8: Chemical ChemComp-NH4 / AMMONIUM ION


Mass: 18.038 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: H4N
#9: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#10: Chemical ChemComp-1RY / [[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate


Mass: 487.186 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H13FN3O12P3S / Feature type: SUBJECT OF INVESTIGATION
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 301 / 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: 3.06 Å3/Da / Density % sol: 59.81 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.2
Details: 10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.033 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Nov 20, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 2.45→91.27 Å / Num. obs: 108631 / % possible obs: 100 % / Redundancy: 18.3 % / Biso Wilson estimate: 71.04 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.169 / Rpim(I) all: 0.04 / Rrim(I) all: 0.174 / Net I/σ(I): 10.1
Reflection shellResolution: 2.45→2.49 Å / Redundancy: 18.5 % / Rmerge(I) obs: 5.562 / Mean I/σ(I) obs: 0.8 / Num. unique obs: 5368 / CC1/2: 0.374 / Rpim(I) all: 1.315 / Rrim(I) all: 5.717 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX1.18.2_3874refinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5D3G

5d3g


Resolution: 2.45→91.27 Å / SU ML: 0.392 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 27.9207
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2218 1993 1.84 %
Rwork0.1899 106212 -
obs0.1904 108205 99.63 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 121.98 Å2
Refinement stepCycle: LAST / Resolution: 2.45→91.27 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15836 1442 206 301 17785
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003118094
X-RAY DIFFRACTIONf_angle_d0.726624873
X-RAY DIFFRACTIONf_chiral_restr0.06072701
X-RAY DIFFRACTIONf_plane_restr0.00352875
X-RAY DIFFRACTIONf_dihedral_angle_d16.94226953
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS1.1085072943
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS2.25585483851
ens_3d_2EX-RAY DIFFRACTIONTorsion NCS0.817764491615
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.45-2.510.41561410.36997477X-RAY DIFFRACTION98.78
2.51-2.580.34581420.33977552X-RAY DIFFRACTION99.06
2.58-2.660.38591390.31797497X-RAY DIFFRACTION99.18
2.66-2.740.33121420.29537541X-RAY DIFFRACTION99.2
2.74-2.840.30061410.26887518X-RAY DIFFRACTION99.44
2.84-2.950.28641410.24017565X-RAY DIFFRACTION99.73
2.95-3.090.29111440.22957602X-RAY DIFFRACTION99.79
3.09-3.250.26261410.2377548X-RAY DIFFRACTION99.9
3.25-3.450.27131430.20247630X-RAY DIFFRACTION99.92
3.45-3.720.20111430.18087606X-RAY DIFFRACTION99.94
3.72-4.090.18981430.16797617X-RAY DIFFRACTION99.96
4.09-4.690.18541440.15067635X-RAY DIFFRACTION99.99
4.69-5.90.19111430.16957655X-RAY DIFFRACTION100
5.9-91.270.19711460.16757769X-RAY DIFFRACTION99.92
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)
14.89654368886-0.653962371975-1.505491265089.49706840144-2.253313439222.678276766230.2749921466710.9705215668890.980186741819-0.7783710871980.180771647560.614361440786-1.35264903181-0.184380449461-0.458977184442.00933017729-0.213536861208-0.1060727000211.274155174110.2900022304121.03410504699-25.633787462821.2601184374273.88218226
21.146056394760.522548737971-0.8473371900783.3690473956-1.192345060093.71577879450.2778013217020.4337317346790.993249538621-0.6564897768410.123671786830.18828947122-1.071423226630.859090806399-0.3119148028451.46152634041-0.5233471183960.1734222259571.06710689950.03230928347481.1530389842-15.299729310520.4417707375291.031942136
33.988698712551.39443665457-1.333125548161.96155946615-0.7595982778354.250441571960.310982473947-0.3511870798130.9920569317590.11180663260.09069530796420.180123672153-1.22636725820.48267719696-0.2632499666070.719335366092-0.2388264126720.1349092932170.677616205133-0.2560149440910.967982478169-28.105419036910.4919447803318.073103578
47.51206542622.25981579973-2.276059481994.44497838652-0.7264401924483.06264073565-0.0682293690519-0.190189398290.434619787521-0.1919130620910.2581852888440.583140440043-0.206058744747-0.339825287397-0.154284951310.3071894536080.0782631383825-0.0002298539581210.697757810594-0.06342370147440.830336412877-53.5991439759-7.63555111744326.377158514
55.75889314207-3.47324728223-2.555288406864.58311848425-0.2405596388772.417839269340.083070952781-0.185302994056-1.34718465936-0.276814875856-0.296141226220.8080674814180.937545864012-1.732288361540.2744070705380.584862968324-0.2190183500520.03063267293441.129478578610.06057857352511.16091859187-56.1218670115-18.330418615326.380677088
62.020029306110.2145733019-0.3065626020735.44916351104-0.7620348127711.96688986258-0.2683572912580.339977342975-0.393170814575-1.011344945930.275894789573-0.7194740304290.2495549346510.915417293017-0.01991859137950.759251473902-0.09385865420650.2395361317021.07848241835-0.2544683327540.800597546484-11.1890726043-18.3268259982293.487736353
72.66276910625-1.72084556714-2.817167518492.709185459612.549839168495.8515413031-0.815522647779-0.403229724467-0.9760588956550.1028278818110.02129367775190.3816114977931.292532347860.1323251652460.921045843890.7210734826160.05249209804090.08031703094660.5663969037430.08296745956711.06381083546-39.1447317464-32.6781663782318.887063678
81.907205116550.7824809863320.8045377325666.151011944432.531541575726.30687848586-0.203555190112-0.306199869617-0.00520870498181-0.1809290362320.02650485306670.2389692200380.1929057330280.1399323554240.1598189673180.318573215936-0.01973477971470.02243267314180.566668571393-0.08179848584650.691800833585-27.3432625807-19.3803746227311.379203852
91.38812442183-0.431618766249-2.216351699521.42973403636-0.579141786194.603927190520.5612964057341.47710433377-0.575616888426-1.85794420047-0.08076127586271.041998425040.476439228144-1.14423684742-0.2993199657883.279234843020.510470309115-0.7484524257752.39315718105-0.3745866337491.14268362045-35.5128858104-64.4877486795238.072867152
101.493760789970.228554766723-0.7678710529533.942918673020.3799064790950.5837590619140.2705879866281.528148578010.197097789214-2.103497829660.07851430860121.278574507550.278074059688-0.247875668643-0.2241728105563.261902768990.316970358786-0.4649676130981.87450210713-0.1328955169610.719025862153-29.7824110581-58.4741942323244.830989495
113.33608033387-1.2928729133-0.7524699952091.898223092331.449569306913.107224773111.067039937351.401217864511.23754659243-2.28312966617-0.3701983053360.300813775042-0.72932845435-0.220727180782-0.5063582908573.171073726250.6310190397310.03433721234261.789652014580.1897728988230.73872188201-27.2908351756-44.3177466613250.05684214
124.491289651510.342968484883-2.002626802644.40357496252-0.8029644918467.457381009370.589258065070.5141054429120.193038241729-1.44673516241-0.3982840847021.22559344724-0.882386820835-1.5568227087-0.1954414996861.453998579350.37174514554-0.3782958495941.07530510198-0.127593620930.951433418306-46.9165613055-47.1983929356271.079536987
139.323654791154.97969670607-6.556558728435.53915302221-6.405388632178.945402155360.5835184118020.7038044110220.670058585176-0.826702527262-0.1523225568030.662388748639-0.680889361447-0.461223287529-0.4383877289020.9383610742170.0783980249371-0.07715135142880.603539781248-0.161813731780.615113851169-36.2156836726-45.7628517587280.134968079
144.56832079898-0.179835573901-3.589972555072.20884151274-0.7733770722159.471812115720.101217804881-0.1916540287070.265405647913-0.487228855555-0.0491010870808-0.168121233923-0.8262916631340.749895769665-0.08004620529690.707367513229-0.1275898275847.74525041758E-50.518512020339-0.1629575792270.651016607747-28.5328651201-48.9893515802287.181556025
152.049954910991.16601589068-1.149858141144.41639112376-1.136879233653.01614363596-0.105853084409-0.486689364442-0.343286142031-0.1622267462110.1181493283870.4599159555160.194108169579-0.362813750289-0.03474147172210.261766629357-0.0438201966686-0.04390258219230.855274286252-0.03936397024740.800984960377-46.3146463138-69.8308426786305.6681373
161.953145581162.45839902261-0.09883808215914.380212646110.5285621069584.84481297477-0.165893792828-0.217674426826-0.137326330754-0.1879657741440.05199273363020.4338540784660.0695490475826-0.6201224470110.107151009550.2823387466-0.0191388706041-0.05523754599770.709478808783-0.1097747470020.747189277607-45.1252371115-65.6185730264300.927141976
176.97032449338-5.404825843682.105701473849.69983943860.7932219736373.431238158210.418791438538-0.575840882696-0.9569607125720.775646044931-0.4027118546980.4324888986180.698013994877-0.36327577066-0.01620403248970.469603200629-0.1181383554160.01784102958990.8697053592050.0836810537740.713933023272-40.9930368315-75.1716479399309.999933859
184.03374753766-0.480199361552-0.706761470824.91355180228-0.07487892131613.565638162980.3565999825430.6218134590330.145323690947-1.27717823377-0.263663335082-0.5728592967290.02446761225090.78266668143-0.1862638185741.364123531830.1691265139570.3985947342171.38314553392-0.09777074372050.716231319349-10.3356432416-63.2638970619266.003193457
199.71569333727-4.069008425466.414958910447.11563952094-5.901713326066.094117622111.103321219761.95942749284-2.61692688361-1.659736411840.81690621501-0.7048445087623.583489877212.58486943483-1.869706576651.478885740340.251186636120.3200257738891.97119811653-0.2674420467541.42488248142-0.725411919867-82.0671498625278.330805425
200.3162913236480.1011594987610.7485243651162.7251155721-0.5130542468841.845753462060.396332961870.53642517074-0.174251755892-1.16477071928-0.292780864031-1.159161832420.03070737387371.20255526066-0.08253645617681.314555817930.2187626375810.5790225548812.12483302171-0.08059258044651.225875405612.65698087511-68.7560398278272.320649151
216.25578450082-0.163190040764-5.685258297560.869505967423-0.197726299824.70992681125-0.1895950607810.2938720506530.366177695554-0.6389438989630.225871806085-0.453898105710.1815598515040.559469665292-0.097239239320.774708635464-0.1330289552090.1691016192371.62169004004-0.05467005151541.20204042741-6.33569106803-68.4810424505298.87903541
225.76906537055-2.05236155578-0.6124384614135.096655068832.367270071433.544054734190.1162443257510.325376756589-0.529886665064-0.0427535402065-0.3588815670510.6398602723860.10090168718-0.835786623270.255306710110.334834418115-0.04945002948470.02498806405940.924068473210.06133649909380.837064735377-29.4535108815-79.0636203017314.938588805
233.77509732199-1.33140354713-0.7324466779692.61166113121-2.876730617287.839961787250.2789058674370.21502133655-0.349759451354-0.254233430006-0.691819089408-0.2984007076470.5134302803490.7362427867040.4165715174920.337622451899-0.003235254487550.01608759370380.85228608061-0.1228292555560.685947255049-15.3242251094-75.9363734223299.727924135
248.09424946542-4.605593751892.813448382036.35622853222-0.3175554560832.547404762440.1822452585990.100073137362-0.523230312471-0.510703692392-0.1057442260750.09008474386920.1072694594020.502067569284-0.06546375911410.604082511768-0.02623628498130.1352489546870.872760062713-0.1362777578740.561128503127-16.6604971038-66.6978672146286.923512573
250.10595388824-0.159589466521-0.4566947736480.02817910929770.2970953849373.871564302520.05677315811450.905231829089-0.530191349124-1.96185423639-0.6168244114571.350247876350.536785392329-0.5945907186630.5647139676442.022616737830.165484933463-0.5265812674891.25294400943-0.3051110513630.985178759408-39.1582924728-62.3576980604264.832713041
262.93079397319-2.673941059041.047942952977.539208076432.446769985312.866353752440.118356601865-0.517189467995-2.14973366118-0.328316134804-0.355951278585-0.5181432164110.8529133285032.111823535120.4152991135831.10937100681-0.0473547573741-0.04943976473071.19958337382-0.006960303117831.39159946858-37.7907788539-78.5661664998286.149064253
270.876937852826-2.564896828252.169496691668.37529052553-7.436599694986.740294019780.4096866339590.874675513449-0.821409455702-2.4486099911-1.067172618351.9489056547-0.381855439943-0.5052509200590.1228609815322.28431023920.314829449097-0.5153408749371.40905306827-0.228707770960.728773998635-39.0606655246-61.1140587546265.528974786
285.18950870111-4.34174744893-1.580752498874.149261963882.745054466585.66073245045-0.06322432451770.5052026298740.668061267743-0.9039183070140.1735437652360.200719128337-0.495038426461-0.277477042782-0.0980300396061.1302996961-0.327766379153-0.1260258971950.7606220960310.1955046179071.22983812146-34.553999273911.0602435695297.416941228
298.81194061105-4.22669228329-5.803485084899.240456353755.367228564797.98817474957-0.6603868991640.00664486619716-1.47981378569-1.43659316178-0.06032828488021.429177254331.31577256149-0.8726354349990.6681636088651.06709439768-0.403645121713-0.142919378131.131754268810.03649162321241.19738952588-49.3298599422-9.53180705528305.382821729
305.380248397555.91362219815-3.272313927478.26333152644-2.87611504738.83710612421-0.5376973423950.4479564732271.28276575775-2.035627715060.6484987252661.05548712434-0.675334556458-0.495905493666-0.1244222539621.05100793545-0.1429375706750.0009518407794780.7681546461090.2552744264381.43029602007-34.021121342411.4631731916298.71896048
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 83 )AA1 - 831 - 83
22chain 'A' and (resid 84 through 269 )AA84 - 26984 - 269
33chain 'A' and (resid 270 through 421 )AA270 - 421270 - 421
44chain 'A' and (resid 422 through 527 )AA422 - 527422 - 529
55chain 'A' and (resid 528 through 553 )AA528 - 553530 - 555
66chain 'B' and (resid 4 through 213 )BE4 - 2131 - 210
77chain 'B' and (resid 214 through 325 )BE214 - 325211 - 312
88chain 'B' and (resid 326 through 428 )BE326 - 428313 - 417
99chain 'C' and (resid 1 through 83 )CL1 - 831 - 83
1010chain 'C' and (resid 84 through 143 )CL84 - 14384 - 143
1111chain 'C' and (resid 144 through 253 )CL144 - 253144 - 253
1212chain 'C' and (resid 254 through 325 )CL254 - 325254 - 325
1313chain 'C' and (resid 326 through 363 )CL326 - 363326 - 363
1414chain 'C' and (resid 364 through 421 )CL364 - 421364 - 421
1515chain 'C' and (resid 422 through 473 )CL422 - 473422 - 473
1616chain 'C' and (resid 474 through 527 )CL474 - 527474 - 527
1717chain 'C' and (resid 528 through 553 )CL528 - 553528 - 553
1818chain 'D' and (resid 6 through 83 )DO6 - 831 - 78
1919chain 'D' and (resid 84 through 104 )DO84 - 10479 - 99
2020chain 'D' and (resid 105 through 212 )DO105 - 212100 - 207
2121chain 'D' and (resid 213 through 253 )DO213 - 253208 - 236
2222chain 'D' and (resid 254 through 296 )DO254 - 296237 - 279
2323chain 'D' and (resid 297 through 363 )DO297 - 363280 - 346
2424chain 'D' and (resid 364 through 427 )DO364 - 427347 - 412
2525chain 'F' and (resid 0 through 11 )FT0 - 11
2626chain 'F' and (resid 12 through 21 )FT12 - 21
2727chain 'F' and (resid 22 through 33 )FT22 - 33
2828chain 'E' and (resid 0 through 11 )EV0 - 11
2929chain 'E' and (resid 12 through 21 )EV12 - 21
3030chain 'E' and (resid 22 through 33 )EV22 - 33

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