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- PDB-8cbs: HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Co... -

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Basic information

Entry
Database: PDB / ID: 8cbs
TitleHIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT871
ComponentsIntegrase
KeywordsVIRAL PROTEIN / Integrase / HIV / ALLINI / Allosteric Inhibitor / Inhibitor / Retrovirus / INLAI / NCINI / MINI / LEDGIN / Mutabilis / MUT871
Function / homology
Function and homology information


HIV-1 retropepsin / : / retroviral ribonuclease H / exoribonuclease H / : / exoribonuclease H activity / host multivesicular body / DNA integration / RNA-directed DNA polymerase / viral genome integration into host DNA ...HIV-1 retropepsin / : / retroviral ribonuclease H / exoribonuclease H / : / exoribonuclease H activity / host multivesicular body / DNA integration / RNA-directed DNA polymerase / viral genome integration into host DNA / viral penetration into host nucleus / establishment of integrated proviral latency / RNA-directed DNA polymerase activity / Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases / RNA-DNA hybrid ribonuclease activity / viral nucleocapsid / DNA recombination / Hydrolases; Acting on ester bonds / DNA-directed DNA polymerase / aspartic-type endopeptidase activity / DNA-directed DNA polymerase activity / symbiont entry into host cell / symbiont-mediated suppression of host gene expression / lipid binding / host cell nucleus / host cell plasma membrane / virion membrane / structural molecule activity / proteolysis / DNA binding / RNA 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. / Retroviral nucleocapsid Gag protein p24, C-terminal domain / Gag protein p24 C-terminal domain / Retropepsin-like catalytic domain / Matrix protein, lentiviral and alpha-retroviral, N-terminal / Ribonuclease H domain / RNase H type-1 domain profile. / Reverse transcriptase (RNA-dependent DNA polymerase) / Reverse transcriptase domain / Reverse transcriptase (RT) catalytic domain profile. / Retropepsins / Retroviral aspartyl protease / Aspartyl protease, retroviral-type family profile. / Peptidase A2A, retrovirus, catalytic / Retrovirus capsid, C-terminal / 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. / Ribonuclease H superfamily / Aspartic peptidase, active site / Eukaryotic and viral aspartyl proteases active site. / Aspartic peptidase domain superfamily / Ribonuclease H-like superfamily / Reverse transcriptase/Diguanylate cyclase domain / DNA/RNA polymerase superfamily
Similarity search - Domain/homology
Chem-U5L / Gag-Pol polyprotein
Similarity search - Component
Biological speciesHuman immunodeficiency virus 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
AuthorsSinger, M.R. / Pye, V.E. / Yu, Z. / Cherepanov, P.
Funding support United Kingdom, 4items
OrganizationGrant numberCountry
Cancer Research UKFC001061 United Kingdom
Medical Research Council (MRC, United Kingdom)FC001061 United Kingdom
Wellcome TrustFC001061 United Kingdom
The Francis Crick InstituteFC001061 United Kingdom
CitationJournal: Antimicrob.Agents Chemother. / Year: 2023
Title: Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
Authors: Bonnard, D. / Le Rouzic, E. / Singer, M.R. / Yu, Z. / Le Strat, F. / Batisse, C. / Batisse, J. / Amadori, C. / Chasset, S. / Pye, V.E. / Emiliani, S. / Ledoussal, B. / Ruff, M. / Moreau, F. ...Authors: Bonnard, D. / Le Rouzic, E. / Singer, M.R. / Yu, Z. / Le Strat, F. / Batisse, C. / Batisse, J. / Amadori, C. / Chasset, S. / Pye, V.E. / Emiliani, S. / Ledoussal, B. / Ruff, M. / Moreau, F. / Cherepanov, P. / Benarous, R.
History
DepositionJan 25, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 7, 2023Provider: repository / Type: Initial release
Revision 1.1Jun 14, 2023Group: Structure summary / Category: struct / struct_keywords / Item: _struct.title / _struct_keywords.text
Revision 1.2Jun 21, 2023Group: Database references / Category: citation / citation_author
Item: _citation.journal_id_CSD / _citation.page_first ..._citation.journal_id_CSD / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.3Jul 26, 2023Group: Database references / Category: citation / Item: _citation.journal_volume

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Integrase
B: Integrase
C: Integrase
D: Integrase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)105,38823
Polymers103,6184
Non-polymers1,77019
Water4,071226
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9740 Å2
ΔGint-13 kcal/mol
Surface area17550 Å2
MethodPISA
Unit cell
Length a, b, c (Å)53.228, 64.853, 70.439
Angle α, β, γ (deg.)90.000, 101.500, 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

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Integrase / / IN


Mass: 25904.537 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: The construct is of HIV-1 integrase with the following domain swap: The C-Terminal Domain of HIV-1 integrase (from residues 220 to 288) is followed by the Catalytic Core Domain of HIV-1 ...Details: The construct is of HIV-1 integrase with the following domain swap: The C-Terminal Domain of HIV-1 integrase (from residues 220 to 288) is followed by the Catalytic Core Domain of HIV-1 integrase (from residues 50 to 212). In addition, there are the following mutations: F185K and W243E. The residue numbers are correct in the structure. Because the linker is not defined in the electron density map, we do not know for sure which CTD is linked to which CCD in the lattice formation. We have therefore kept each domain as a separate chain. This chain is CTD There are 2 copies of CTD and CCD in the asymmetric unit. We cannot determine how they are connected in the crystal lattice.,The construct is of HIV-1 integrase with the following domain swap: The C-Terminal Domain of HIV-1 integrase (from residues 220 to 288) is followed by the Catalytic Core Domain of HIV-1 integrase (from residues 50 to 212). In addition, there are the following mutations: F185K and W243E. The residue numbers are correct in the structure. Because the linker is not defined in the electron density map, we do not know for sure which CTD is linked to which CCD in the lattice formation. We have therefore kept each domain as a separate chain. This chain is CTD There are 2 copies of CTD and CCD in the asymmetric unit. We cannot determine how they are connected in the crystal lattice.,The construct is of HIV-1 integrase with the following domain swap: The C-Terminal Domain of HIV-1 integrase (from residues 220 to 288) is followed by the Catalytic Core Domain of HIV-1 integrase (from residues 50 to 212). In addition, there are the following mutations: F185K and W243E. The residue numbers are correct in the structure. Because the linker is not defined in the electron density map, we do not know for sure which CTD is linked to which CCD in the lattice formation. We have therefore kept each domain as a separate chain. This chain is CTD There are 2 copies of CTD and CCD in the asymmetric unit. We cannot determine how they are connected in the crystal lattice.,The construct is of HIV-1 integrase with the following domain swap: The C-Terminal Domain of HIV-1 integrase (from residues 220 to 288) is followed by the Catalytic Core Domain of HIV-1 integrase (from residues 50 to 212). In addition, there are the following mutations: F185K and W243E. The residue numbers are correct in the structure. Because the linker is not defined in the electron density map, we do not know for sure which CTD is linked to which CCD in the lattice formation. We have therefore kept each domain as a separate chain. This chain is CTD There are 2 copies of CTD and CCD in the asymmetric unit. We cannot determine how they are connected in the crystal lattice.
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: gag-pol / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P12497, Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases, Hydrolases; Acting on ester bonds

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Non-polymers , 5 types, 245 molecules

#2: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C2H6O2
#3: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#4: Chemical ChemComp-U5L / (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid


Mass: 408.530 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C26H32O4 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 226 / 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

Crystal growTemperature: 294 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: May 4, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 1.7→52.16 Å / Num. obs: 51832 / % possible obs: 100 % / Redundancy: 20.12 % / Biso Wilson estimate: 38 Å2 / CC1/2: 1 / Rpim(I) all: 0.012 / Net I/σ(I): 26.1
Reflection shellResolution: 1.7→1.73 Å / Redundancy: 19.79 % / Num. unique obs: 2574 / CC1/2: 0.905 / Rpim(I) all: 0.242 / % possible all: 100

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Processing

Software
NameVersionClassification
DIALSdata reduction
DIALSdata scaling
PHASERphasing
PHENIX1.20.1_4487refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.7→52.16 Å / SU ML: 0.2309 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 21.0382
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.198 2573 4.97 %
Rwork0.1667 49214 -
obs0.1682 51787 99.95 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 51.63 Å2
Refinement stepCycle: LAST / Resolution: 1.7→52.16 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3072 0 119 226 3417
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0173324
X-RAY DIFFRACTIONf_angle_d1.44664484
X-RAY DIFFRACTIONf_chiral_restr0.0964494
X-RAY DIFFRACTIONf_plane_restr0.0112554
X-RAY DIFFRACTIONf_dihedral_angle_d12.79651228
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.7-1.730.34641290.352751X-RAY DIFFRACTION99.86
1.73-1.770.361450.31332729X-RAY DIFFRACTION99.97
1.77-1.810.31631670.27162688X-RAY DIFFRACTION100
1.81-1.850.27421530.2352715X-RAY DIFFRACTION100
1.85-1.890.25081310.22462729X-RAY DIFFRACTION100
1.89-1.950.27611440.22362701X-RAY DIFFRACTION100
1.95-20.22451380.18922738X-RAY DIFFRACTION100
2-2.070.19511610.17352703X-RAY DIFFRACTION100
2.07-2.140.19091520.15672724X-RAY DIFFRACTION100
2.14-2.230.19581490.15672719X-RAY DIFFRACTION100
2.23-2.330.19381190.16552752X-RAY DIFFRACTION100
2.33-2.450.23041220.16572745X-RAY DIFFRACTION100
2.45-2.610.20111440.16392724X-RAY DIFFRACTION100
2.61-2.810.2071530.16492743X-RAY DIFFRACTION100
2.81-3.090.19571500.16592721X-RAY DIFFRACTION100
3.09-3.540.19291280.15792772X-RAY DIFFRACTION100
3.54-4.450.16731370.14522776X-RAY DIFFRACTION100
4.45-52.160.191510.16722784X-RAY DIFFRACTION99.36
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)
10.2499143016190.0482828552102-0.1484783922290.4028549808280.02697392869840.0385434458759-0.4739747386860.08274379056570.332157112766-0.4012701950310.07669700468930.735966407733-0.38971797429-0.268087834382-0.02504771692840.508666774641-0.0619830093855-0.09079435278970.7174965060710.01043619058690.4744000912026.95045288658-16.5232273113-12.2206040621
20.04067479815460.0179511457232-0.02812358810260.100903177576-0.06397981385240.1511412751940.0266252007230.884541154731-0.0398678493738-1.106729339710.034893613279-0.196772609039-1.11512351970.499271695144-0.0009387911957020.79622014095-0.1185162994650.01441499231760.789655783653-0.02422304569360.49615515042920.1231321438-13.0383556898-16.8975481034
30.4096354063610.149248785053-0.2274343124550.118512162066-0.01852051568050.489108730996-0.123262480816-0.030417652527-0.00035436950482-0.623378970614-0.24014768898-0.278252923770.0750113150867-0.618870138797-0.0009492974324750.604309388812-0.0217810735845-0.1060018481590.6688796443920.01452088313880.4855078795737.49412274015-17.6525343828-21.3890343768
40.677306953765-0.6614425846570.829191842665-0.415009250701-0.3553264905480.863675780186-0.173467437536-0.1045120968970.00575803857159-0.366031118866-0.06766756663790.1711771973850.2795755836210.1913903225869.37191970438E-50.571997560532-0.0389173840924-0.04894537431030.611583603953-0.009471270080190.42145346740710.7057579504-19.4670363799-14.6146202446
50.1022625618940.2203111315050.001320267487070.318116860427-0.6548690264510.8416402521460.111008681570.2969266439570.3401749358430.00109378593115-0.02859509918980.282462751276-0.458041496842-0.196256248387-1.16756379804E-50.4175966035370.03302290596150.01136691099810.362220691206-0.04713380268880.48828583133115.9851993886-5.333997177999.88941156439
60.503129387171-0.3411998926860.304719888670.669944923319-0.4747502443681.033107939560.00440819986846-0.158356293584-0.0820234058464-0.0261258500108-0.0702966824290.092228410922-0.2421839437110.03335005629467.12586682479E-50.3440932196890.004665954051340.01986917613070.292799746875-0.004634034972890.41180590179521.3729844065-9.408162122510.8145215427
70.179898104818-0.1766219220070.06460465369940.7216344458040.1031129001990.119131619869-0.165315704903-0.141905911834-0.0674635887611-0.370014375630.0450303160558-0.009601500923920.09438124405740.131709260277-2.92571906E-50.3622218745620.00700004720238-0.01838385252710.3134974565190.002459418428490.34066390925917.4011360637-16.28888697014.14357462432
80.0758705071853-0.09005610075230.0049617164590.0437878300432-0.09765450753960.0124197569337-0.07265602949420.09592391591730.22965575190.1700235195070.05277993113460.218578877735-0.363514327584-0.479679016550.0002190696270490.4252652778050.0736419697524-0.01436674745170.4310632891250.02633848655290.5181619486848.63746213052-8.709375319946.91448764712
90.164278881544-0.483541271459-0.0160771989080.7835590736710.1987408505550.813064959954-0.01769160720560.3816867291670.0121215995567-0.3663243181510.02733040447920.100693501231-0.310272030468-0.2939891612910.0001402825895120.4592891886510.0536275532336-0.05651965033210.3473402163950.01949595106220.40317958825914.5467205531-9.81321437143-3.12905475558
101.63478412654-0.61667154131-1.608293934572.717434142681.100098155481.857563040130.4045318729941.50885577110.771019264887-0.916295049159-0.7382732630540.442358888647-0.501052643186-0.402792250257-0.2295188380280.4916120713550.110463352390.00209450877780.3823694338910.1645249892440.6358440658239.11323910863-4.597250069681.14489997324
112.08951255650.736945963138-0.5910920730960.971495068168-0.269624646312.64409992538-0.0581882463091-0.3098052167660.3971614791140.1981264957740.0132050901001-0.0823267219358-0.3693664985550.2210451460566.5367906891E-60.383826786576-0.0237440724377-0.02720963183270.342735856594-0.05003853879220.38967900444125.8253874933-8.3301721865419.9418211148
121.77904507857-0.1825845089721.659395502521.07688727003-0.0599320716811.551733633140.518623866567-0.823308410016-0.537700110791.049046850360.2576365092780.5840045249230.465553193309-0.09284956363370.1953791854870.481301915303-0.0538714696670.1909190640770.573374462285-0.05743719492970.50783625613910.9931103773-8.1361685801929.5591703939
130.544328285163-0.1888301211540.08290475846561.27014021622-0.04487622424070.3676398497060.288938112089-0.4386793290920.5480661604510.5138214576750.1936878080270.284120484694-0.0222893114494-0.7211307643340.07447776902790.3849625585180.02235117456960.1128349811650.6343360192530.0468270337450.4703157328783.694285712-12.922302172620.0629228531
140.05604577860030.0904887083971-0.05430891300650.176448210861-0.2115253426990.12194778614-0.4659247542630.1835730674670.2831829058510.158507993050.301717345985-0.19227983232-0.400577393486-0.8833714459840.000410404145260.4668917125430.0875994734263-0.08067637481850.814827106645-0.03541286995470.42644960836636.2757477114-20.276620377832.8324917298
150.1153565093740.1568383784590.1159304260180.505518291105-0.1442738100430.1708596974360.0227155086694-0.510866934912-0.3514251609170.271943304878-0.550724413078-1.090944072780.7019604952190.145388417386-0.008851943693790.531940401687-0.04755276204170.111564257920.6771882974930.04780226801870.6246006032743.5906696168-28.138097501926.0918584032
160.5539057685340.7236444747031.081926140140.6984507327631.321026159641.83254297803-0.11647677017-0.1817210776380.1453411960050.134718690871-0.1992372093110.1151128514380.0897296434216-0.7070846323420.0003408303844790.4711785373570.032647326398-0.02750892466090.607209429008-0.01038887698730.33979374432144.2467068386-19.313282495333.8833146504
172.134386084741.08884103116-2.707039743683.29669743028-2.254712928343.76646398108-0.166473329720.9945143042660.330321094781.1004148911-0.03298046659320.745503174922-1.104971494070.213008355466-0.161546501550.5673634064190.2642018751290.008712119567231.52150716561-0.214879981880.56196981342626.9904976049-15.980230695332.3200813527
180.4070119036410.1913243679250.65708808172-0.4049042793970.2135256490430.670756801707-0.240613023255-0.481117223239-0.3935139043910.03356758137220.270163427066-0.03600830871080.5864275421250.2867615875460.0003080973890.433993730933-0.01242407412950.03555166757490.3675036761640.02081638085740.44471966141717.8451825259-32.443701244715.9734312738
190.787247414751-0.3575003833070.7856882377260.579255934247-0.7473683950330.9560624454220.133459279461-0.177157201026-0.052635755459-0.0460380864635-0.0346679295920.09179568292830.09673912185140.0649352087093-0.0001152304249780.366170658407-0.02186078314830.03511241893630.317798255921-0.02426575892720.38599019481119.4485413104-29.186445418711.2683664546
200.0018208501205-0.0597692345890.2141530625530.5601880291560.03028932433060.3736838094320.3587314136390.446909724877-0.0488278266989-0.258963824302-0.2582928089450.0202217213074-0.0210084022635-0.0766858234384-0.0001298469512840.3629025451520.0156739971527-0.007722766617320.3827483826420.01013784025230.35576445972824.38251805-22.449099214317.2315106614
210.3886868395680.272896785169-0.02116809158870.144724376610.009615783045770.0805421571661-0.190618672211-0.123340656821-0.4731818551990.412468927280.01675390568890.2356808757020.384230495448-0.1630056801160.0001866987340870.467726046036-0.005899011574890.04743499920990.4211141107570.06192473615940.40406619679616.4073860616-27.322643712224.1096241214
220.4434072607720.364261129440.1476042791090.51715744632-0.3336822992060.950868027154-0.0485112544978-0.672510316221-0.2900427127310.283702706754-0.0541713097043-0.01626091966990.3882888455870.319698644918-6.79570965068E-50.419541203460.04834436602010.01011886754610.4545553848790.0629978884370.37742068165828.2861543197-28.944868217823.9467631783
235.219540436831.31351775292-0.5335166886291.614495372060.5840156958130.599871304113-0.343276991391-0.8687841700610.1660792747330.5043368510170.2059769686791.162576317680.7998307480750.911255985071-0.07362921210040.5148121480730.06543686880640.003234372476910.4141227802220.179460257320.32959708954221.0219327187-32.953682065726.9826599882
242.10880257417-0.8513739451390.4808268416471.613467610860.8768157873091.04499577151-0.02332465628330.0108593109212-0.304442366971-0.167481243718-0.01007548290470.163754757930.362445713629-0.1636957353930.0001528133861360.393671630007-0.0496243755716-0.004943259337410.332008707418-0.02584880437760.41070926598113.6036558089-30.14703994632.90749262986
250.1800686938190.2078797495970.006760979169920.217148915086-0.04411731302850.0553544415183-0.1186926767810.02822165928520.0696041061774-0.1503764458380.3162986593210.659502921004-0.220955955469-0.3228150942560.0004858927871020.452488021397-0.09241148580070.06250962781180.646386067426-0.01030824170540.632517342926-1.63723288598-27.008339621111.0152168361
261.29774967992-0.74046490503-0.5435772974142.49387788576-0.9063586614231.301542910630.000133927338555-0.564719828305-0.488555651780.152468262382-0.2855153009190.4073139414130.200080845792-1.182699111360.2811292934930.285612339861-0.03298968232920.07811620730.6571100951570.03426663086530.5040103932362.8974223781-21.37520493122.5068891891
274.57857387304-1.3467876401-1.417756293448.033376955536.903640924686.54884816803-0.203366697034-0.211370945847-0.02926109895790.2175258379590.513880389182-0.01834747970070.4981033583720.303918787819-0.2409735178660.630343287988-0.116641840258-0.1869988783771.850158551440.3354514395210.9899989879044.43914232093-18.628032896534.3623747864
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 221 through 227 )AA221 - 2271 - 7
22chain 'A' and (resid 228 through 239 )AA228 - 2398 - 19
33chain 'A' and (resid 240 through 255 )AA240 - 25520 - 35
44chain 'A' and (resid 256 through 273 )AA256 - 27336 - 53
55chain 'B' and (resid 56 through 68 )BC56 - 681 - 13
66chain 'B' and (resid 69 through 93 )BC69 - 9314 - 38
77chain 'B' and (resid 94 through 107 )BC94 - 10739 - 52
88chain 'B' and (resid 108 through 115 )BC108 - 11553 - 60
99chain 'B' and (resid 116 through 133 )BC116 - 13361 - 78
1010chain 'B' and (resid 134 through 149 )BC134 - 14979 - 86
1111chain 'B' and (resid 150 through 185 )BC150 - 18587 - 122
1212chain 'B' and (resid 186 through 195 )BC186 - 195123 - 128
1313chain 'B' and (resid 196 through 208 )BC196 - 208129 - 141
1414chain 'C' and (resid 222 through 227 )CK222 - 2271 - 6
1515chain 'C' and (resid 228 through 239 )CK228 - 2397 - 18
1616chain 'C' and (resid 240 through 267 )CK240 - 26719 - 46
1717chain 'C' and (resid 268 through 273 )CK268 - 27347 - 52
1818chain 'D' and (resid 57 through 68 )DM57 - 682 - 13
1919chain 'D' and (resid 69 through 93 )DM69 - 9314 - 38
2020chain 'D' and (resid 94 through 107 )DM94 - 10739 - 52
2121chain 'D' and (resid 108 through 115 )DM108 - 11553 - 60
2222chain 'D' and (resid 116 through 133 )DM116 - 13361 - 78
2323chain 'D' and (resid 134 through 149 )DM134 - 14979 - 86
2424chain 'D' and (resid 150 through 185 )DM150 - 18587 - 122
2525chain 'D' and (resid 186 through 195 )DM186 - 195123 - 128
2626chain 'D' and (resid 196 through 210 )DM196 - 210129 - 143
2727chain 'D' and (resid 211 through 211 )DM211144

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