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- PDB-7lrx: Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-d... -

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Basic information

Entry
Database: PDB / ID: 7lrx
TitleStructure of HIV-1 Reverse Transcriptase in complex with DNA, L-dCTP, 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 / host multivesicular body / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency ...HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / retroviral ribonuclease H / exoribonuclease H / exoribonuclease H activity / host multivesicular body / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / symbiont-mediated suppression of host gene expression / viral penetration into host nucleus / RNA stem-loop binding / 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 / Hydrolases; Acting on ester bonds / aspartic-type endopeptidase activity / DNA-directed DNA polymerase activity / symbiont entry into host cell / viral translational frameshifting / lipid binding / host cell nucleus / host cell plasma membrane / structural molecule activity / virion membrane / 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 / RNase H type-1 domain profile. / Ribonuclease H domain / Matrix protein, lentiviral and alpha-retroviral, N-terminal / Retroviral nucleocapsid Gag protein p24, C-terminal domain / Gag protein p24 C-terminal domain / Reverse transcriptase domain / Reverse transcriptase (RT) catalytic domain profile. / Retropepsins / Retroviral aspartyl protease / Aspartyl protease, retroviral-type family profile. / Peptidase A2A, retrovirus, catalytic / Reverse transcriptase (RNA-dependent DNA polymerase) / Retroviral matrix protein / Retrovirus capsid, C-terminal / 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. / Ribonuclease H superfamily / Aspartic peptidase domain superfamily / Ribonuclease H-like superfamily / Reverse transcriptase/Diguanylate cyclase domain / DNA/RNA polymerase superfamily
Similarity search - Domain/homology
Chem-1S0 / 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: 2.9 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)253,58218
Polymers251,4706
Non-polymers2,11112
Water2,342130
1
A: Reverse transcriptase p66
B: Reverse transcriptase p51
E: DNA/RNA (38-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)126,7919
Polymers125,7353
Non-polymers1,0566
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)126,7919
Polymers125,7353
Non-polymers1,0566
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)89.881, 132.622, 139.376
Angle α, β, γ (deg.)90.000, 97.763, 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_1chain "A"
d_2ens_1chain "C"
d_1ens_2(chain "B" and (resid 6 through 213 or resid 226 through 427 or resid 2001 through 2002))
d_2ens_2(chain "D" and (resid 6 through 426 or (resid 427...
d_1ens_3chain "E"
d_2ens_3chain "F"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1PROSERA1 - 553
d_12ens_1SO4SO4B
d_21ens_1PROSERF1 - 553
d_22ens_1SO4SO4G
d_11ens_2GLUGLYC3 - 210
d_12ens_2PROTYRC213 - 414
d_13ens_2SUCSUCD
d_14ens_2GOLGOLE
d_21ens_2GLUTYRH1 - 410
d_22ens_2SUCSUCI
d_23ens_2GOLGOLJ
d_11ens_3DTDGS
d_21ens_3DTDGK

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.751257248151, -0.648961715311, -0.120254892464), (0.60422793373, 0.602941583731, 0.520931906019), (-0.265558187976, -0.464015235384, 0.845085031302)47.8333859908, -215.413235744, 25.851378018
2given(0.766791702877, -0.634982902357, -0.0939531697891), (0.578538885089, 0.620256903125, 0.529692488681), (-0.278070571687, -0.460519367498, 0.842970147349)41.2364510779, -214.560354808, 27.7157645831
3given(0.742116337339, -0.662500472329, -0.101766723532), (0.608638910994, 0.602469641559, 0.516322580392), (-0.280752591935, -0.445110610032, 0.850326129763)45.5756299207, -214.908316826, 25.9005098795

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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, RNA-directed DNA polymerase

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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 , 6 types, 140 molecules

#5: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#6: Chemical ChemComp-1S0 / 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one


Mass: 467.157 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C9H16N3O13P3 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#8: Chemical ChemComp-NH4 / AMMONIUM ION


Mass: 18.038 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: H4N
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 130 / 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: 3.16 Å3/Da / Density % sol: 61.09 %
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 PILATUS 6M / Detector: PIXEL / Date: Jul 11, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 2.9→73.93 Å / Num. obs: 71846 / % possible obs: 100 % / Redundancy: 25.1 % / Biso Wilson estimate: 64.56 Å2 / CC1/2: 0.994 / Rmerge(I) obs: 0.42 / Rpim(I) all: 0.085 / Rrim(I) all: 0.429 / Net I/σ(I): 9.3
Reflection shellResolution: 2.9→2.97 Å / Redundancy: 25.4 % / Rmerge(I) obs: 3.639 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 4606 / CC1/2: 0.356 / Rpim(I) all: 0.728 / Rrim(I) all: 3.711 / % 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: 2.9→73.93 Å / SU ML: 0.3624 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.1757
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2473 1999 2.78 %
Rwork0.2082 69796 -
obs0.2092 71795 99.96 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 97.18 Å2
Refinement stepCycle: LAST / Resolution: 2.9→73.93 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15839 1442 128 130 17539
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00318010
X-RAY DIFFRACTIONf_angle_d0.555224779
X-RAY DIFFRACTIONf_chiral_restr0.04272700
X-RAY DIFFRACTIONf_plane_restr0.00362870
X-RAY DIFFRACTIONf_dihedral_angle_d16.50216914
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.908045589632
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS1.28535067931
ens_3d_2EX-RAY DIFFRACTIONTorsion NCS0.971668271644
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.9-2.970.35741410.3294929X-RAY DIFFRACTION99.88
2.97-3.050.32111410.30944965X-RAY DIFFRACTION99.9
3.05-3.140.32511440.28444979X-RAY DIFFRACTION99.96
3.14-3.240.29561410.27894968X-RAY DIFFRACTION99.98
3.24-3.360.30071420.26984936X-RAY DIFFRACTION99.98
3.36-3.490.27041440.24455022X-RAY DIFFRACTION100
3.49-3.650.2871410.21344931X-RAY DIFFRACTION100
3.65-3.850.24081430.19754996X-RAY DIFFRACTION100
3.85-4.090.2511430.1894993X-RAY DIFFRACTION99.94
4.09-4.40.1751430.17754955X-RAY DIFFRACTION100
4.4-4.850.22981420.1695003X-RAY DIFFRACTION100
4.85-5.550.23041440.17815004X-RAY DIFFRACTION99.96
5.55-6.990.23471440.2095030X-RAY DIFFRACTION100
6.99-73.930.2211460.17945085X-RAY DIFFRACTION99.89
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)
11.29471113425-1.264140628021.097681907615.75694437834-0.6465520077081.161515730990.3655298531490.737331017920.264038079101-1.9637628921-0.558238649230.648429471601-0.113668510511-0.2803498328750.1712489308251.78341559681-0.35444198439-0.2102631247681.524870306590.1721560708550.521499226088100.22981909615.9831396073157.623944396
22.74830917384-2.466825077010.9412944119892.80677748598-1.545580229991.129254201170.3348509330871.288036074380.866702840122-1.10504021203-0.264695110852-0.491891676933-0.791753016496-0.446671808115-0.0371206859152.19381043199-0.397646324959-0.06400978474211.545792882830.3353147795040.8998912681599.797784621128.1552136198159.787295749
31.78279656167-0.746854626649-1.268157258922.402730104220.09284133827783.43299749501-0.01346368534850.5787139335130.947633983908-1.126047158450.275118113922-0.290934067385-1.021605931350.41356593915-0.1571062693071.36241781739-0.5221503301790.07403379141860.8216464099040.06539502445490.973602077226110.0597600523.6429570976176.757446349
47.2153576948-0.335353772361-0.3806345183792.3321373207-1.165797370542.56991173581-0.3843184585310.06946330182621.220928488360.1541326555260.5655957903780.214044489977-1.08110088603-0.22519089041-0.2031473333260.825474054695-0.0005140671020550.02568927964510.49065811688-0.1663459072350.85514035660392.019945820725.3274921955199.211743
52.520863795220.969109663409-0.5890062392312.1981502441-0.6140943456152.537396665170.0588449565705-0.3060241847450.2931756097150.2186910779230.193776844035-0.0523214569102-0.6728189923020.174077268690.2172175654180.244012144105-0.253948113561-0.06962002405580.439462617015-0.5346477832290.53516495116898.61109790628.44731066659206.107596719
65.065655265241.07366597115-2.268950022483.27449612234-0.2460379059392.77880106874-0.185929600227-0.1285628837780.0869491749361-0.2425710035190.2602117849780.121293633757-0.324194137391-0.380043108797-0.1695453214770.1623612932740.11486562440.03687400481150.536641713842-0.08249616741980.53384130229270.4559400231-3.06784483342211.908861876
73.40483335711-1.40017272511-2.248785413434.21236042749-1.160095775272.89020213362-0.5029850852740.124095820902-1.06386631177-0.349623586450.2926861871220.4073017216570.928915183209-1.144094329090.2446490786760.417014955305-0.150560740030.1590643676740.879978656475-0.1004186493220.87201853886667.655660247-13.7460302958211.988157844
82.76248592322-1.0136913136-0.4075868000993.48196289141-0.5277906057133.24634924594-0.1816005773610.4247296585270.0668401495657-0.8311256329950.330950216191-0.528950632317-0.0614467180850.580526069683-0.2434417073670.631447673063-0.2869706688080.1831929135270.712867670687-0.3026952753270.539086069437111.28689522-5.27919293716179.381146764
91.39913990406-0.671023893086-0.4582835905324.77910618673-0.2885232544832.4054781693-0.3544962155510.496031892143-0.579927964416-1.239297770370.478220343354-0.6381582555880.4087404224220.576407155388-0.1290304593080.751449727043-0.234131150330.242886608190.862571696286-0.399075298280.811762418468111.912699702-16.8925534325176.85660424
105.8110300336-2.48069498805-2.076166754742.597242597541.48077407582.92299817258-0.0559434479374-0.840666648054-0.376547226143-0.1637799806660.25863891581-1.154384181920.1792623423481.36046630835-0.08855970655460.5544269221220.1843520164070.1304513145840.897965913395-0.2579209788861.21197459254111.772724034-28.723267988193.233612053
111.05933764844-1.17317762634-2.234344439711.914394565773.404542817177.83545521078-1.073304826030.136385656123-0.9211147926390.605961256424-0.01013602270910.6127647189362.0900631975-0.7423276512991.074347260740.801018477099-0.01572953292640.4090410689480.572451047322-0.1603970315851.0913662465476.5618977491-29.3117510877206.746733433
123.025808545621.087232609431.238870561864.109477147242.267227453453.35166667297-0.191882196656-0.161470168817-0.197238316894-0.0572931594031-0.009836737902210.1254458842980.28244379312-0.07007377510050.1592687744460.224756076149-0.01700506775940.06106840044030.453736819798-0.2103297718120.53799430919896.5992608626-15.601324959197.441353528
132.009387182090.06709514776030.8144238107331.4485442476-2.276493109223.986647029920.04197175117971.12077021294-0.327741697005-1.129209399440.5166086854240.684287064530.676838317256-0.0386838239537-0.5080254197311.866464870660.224022664375-0.1279114385491.42392686055-0.11792135870.86816680403589.9216218785-58.9034985784119.690862626
141.25690622311-1.58274033792-0.8219664831882.034469886971.362212988064.27634865020.5142235421681.19198443585-0.238816943839-1.91399872678-0.5535732630620.783414228582-0.0614177503722-0.6319458467170.05891147373262.180920710530.405709434096-0.2430796872771.38210586748-0.2095407523340.75137698581390.7063257165-52.8065960499128.480548282
154.703138198-0.661466833788-3.055317025992.6518850451-0.6656970223935.806900068240.9546960369951.068039925220.835977377739-1.35813388979-0.4601229513090.108748707969-0.534167182377-0.14121712552-0.593163706841.609392998070.3588963113070.2123730960240.888445658550.08291764649260.59107041018394.1046860895-36.6430468058139.108980099
162.310481612162.47064724385-1.93030476734.49567653794-1.537617055276.050425190050.502565993120.1989704907620.94271108372-0.345324308714-0.1647965563851.1022286765-0.628040418786-1.45591531165-0.3401420456130.8191320980640.1518288524640.06874326730640.841158477008-0.1309393399481.0923300327576.6980818021-40.8234220988158.014127108
172.420835004950.010991247772-1.978672505563.11244399956-1.834593850765.857168733280.119591477301-0.08417884751140.282607009085-0.294727761168-0.0718732847995-0.145747659108-0.4800736559770.10955402506-0.03471374220410.460917643146-0.05498711828110.08705477208710.301360326435-0.1801227411280.48089511877691.8375252251-43.3718747559169.959744401
183.322879466051.76322319242-0.6187304058313.3775519368-1.448958877852.82375567104-0.0297509092421-0.420413125705-0.264791056683-0.2238136478560.02429844770650.07588236578050.214459917117-0.24380332466-0.01671678710440.145241083335-0.05911612220.02587918229050.5884291407180.002513711613930.42733073546378.1846027284-65.8752272231188.661607941
194.9974369653-1.18386069406-1.344025407185.233294079970.8343140520133.829344194420.1459110685110.2719524881520.139242457605-0.8627684123-0.132561208286-0.4093957784560.3901588924751.03516083662-0.1953059924870.8654919791510.27521213850.3293893423320.8525424217910.04639235798660.517553298019112.743054199-58.0511374025150.558115613
204.03548847966-3.278386222121.296632125745.80666595439-1.672810045670.537942483991.149920574210.715303205848-1.90899263754-0.8890107576080.1725206361320.05250748583120.8801275858111.24333152437-1.290178694981.027208191280.754857401580.3891657646281.556428626590.1754731336541.53549729971122.059217707-77.6079982328161.829823116
210.7120443316320.0546942994792-0.7688001107640.9357600433420.9340327616971.859683858060.3166973239810.37932007905-0.0644649657569-0.773501319618-0.61992998392-0.7253908453620.5197655469331.49809359148-0.1920813870581.049558642290.501220219010.5051662818871.510855594990.1933692436130.835047529076120.837144587-63.269010443150.738258436
223.204174016430.0002704185527950.7377990938611.315756702960.6350043795823.26670407462-0.00679098134740.2103209811250.709153074567-0.487653202432-0.392608959941-1.17721744264-0.4923328477851.32273847439-0.05447242002750.7477970149410.3066204093920.335938825172.084304158220.2395144030561.23196555322132.178439293-64.3384946175167.279823665
230.15987365801-0.418822193568-0.2178051672331.059199288540.4702762572224.002240201-0.01034710378160.1428951658380.195159912963-0.328411667306-0.232258219161-0.279351714046-0.0762338751795-0.0190394939950.1036068719830.260141781560.02638561020670.06495225132240.734909239270.158068886060.646321727362100.681064272-72.3555510261194.64960983
242.58416001684-0.586608686454-1.269857860663.55055667396-1.887060416946.082320084230.103895444545-0.197007307107-0.676892490157-0.4493424986-0.499583645397-0.2858905646910.6614823834610.3834055316780.3861811714130.215247030721-0.0107460959768-0.004722647795220.6007458163070.01101241052780.515241195757103.320121401-74.1781192585188.347902596
252.75290337015-2.55674853791.126245974588.21117967337-0.1585285907384.89336730704-0.148367917809-0.277878470785-0.395284305945-0.293266155672-0.2193426176920.2565567815440.4185076401260.5771371169880.318314340450.3812529236030.104408218840.1419008937740.6538390724080.02492985776520.404977880289106.401107203-62.7742054306171.263707154
267.045567169063.069693586194.18149703961.476701757492.039423351382.793749877050.05554668387011.16157790362-0.392978220959-1.0837838589-0.2301278250431.057348495380.5334214786960.08860305473930.1893533259871.387669958920.123488204876-0.08842558162640.914894939249-0.1989743094990.96813838739983.4885370517-55.4734739474146.857162393
274.32563569704-0.245173669379-5.784080939532.147569875080.1902814567537.77443612386-0.0254680216913-0.246198658178-2.13885478498-1.5966737422-0.09667726575420.1442711064220.7221678157121.87196944401-0.2344876308551.236191034370.04794207022430.1632465715581.245939871170.03897899553221.417686476584.6240763324-74.4237498273168.242206382
283.07854294224-1.24348496814-0.2329549444564.5037765131-5.260805348067.161189947860.5051635516760.797109882943-0.397032769282-1.7527267461-0.6024526223090.6416262635831.243211942810.6525757546420.2986573436661.6251252751-0.071514673542-0.03582836525951.03358342425-0.004043889160950.73754032638183.930156352-56.2716342788151.524631407
293.27748928911-0.463920004584-2.535693862172.453128291570.4657053126922.8868061443-0.0470007311651.05785276740.521608550657-0.7684271284080.1780265445280.205138698136-0.451507804681-0.874992898594-0.02356443944350.988133368156-0.265187996668-0.1385252434290.9558409698110.120907503060.78794078497591.468490293417.0162681173181.309672879
309.66403214236-1.99897648012-1.053491208094.808405247164.751425015124.80402551636-0.7274661730170.911926713626-1.67963229625-1.629419757860.4747095385591.106114708441.32054995515-0.5738034986750.2231888445381.09277287917-0.3327273683530.02519947605491.02346516346-0.1227182084180.92474071301574.5537161444-4.48762880552189.570401587
315.470486090196.3343055548-0.8718783070337.80530240479-0.7381026141053.84285730933-0.9188170197280.13802166161-0.245630463913-1.75429502650.263349653228-0.105695190124-0.477762371402-0.03109961226350.6706045963410.958749677174-0.249610603222-0.04657560261580.8461254527240.1112670725781.1062126044189.646044902214.2165436771184.881327345
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 27 )AA1 - 271 - 27
22chain 'A' and (resid 28 through 83 )AA28 - 8328 - 83
33chain 'A' and (resid 84 through 269 )AA84 - 26984 - 269
44chain 'A' and (resid 270 through 325 )AA270 - 325270 - 325
55chain 'A' and (resid 326 through 421 )AA326 - 421326 - 421
66chain 'A' and (resid 422 through 527 )AA422 - 527422 - 527
77chain 'A' and (resid 528 through 553 )AA528 - 553528 - 553
88chain 'B' and (resid 4 through 83 )BC4 - 831 - 80
99chain 'B' and (resid 84 through 174 )BC84 - 17481 - 171
1010chain 'B' and (resid 175 through 253 )BC175 - 253172 - 240
1111chain 'B' and (resid 254 through 325 )BC254 - 325241 - 312
1212chain 'B' and (resid 326 through 428 )BC326 - 428313 - 415
1313chain 'C' and (resid 1 through 59 )CF1 - 591 - 59
1414chain 'C' and (resid 60 through 155 )CF60 - 15560 - 155
1515chain 'C' and (resid 156 through 269 )CF156 - 269156 - 269
1616chain 'C' and (resid 270 through 325 )CF270 - 325270 - 325
1717chain 'C' and (resid 326 through 421 )CF326 - 421326 - 421
1818chain 'C' and (resid 422 through 553 )CF422 - 553422 - 553
1919chain 'D' and (resid 6 through 83 )DH6 - 831 - 78
2020chain 'D' and (resid 84 through 104 )DH84 - 10479 - 99
2121chain 'D' and (resid 105 through 174 )DH105 - 174100 - 169
2222chain 'D' and (resid 175 through 238 )DH175 - 238170 - 221
2323chain 'D' and (resid 239 through 269 )DH239 - 269222 - 252
2424chain 'D' and (resid 270 through 363 )DH270 - 363253 - 346
2525chain 'D' and (resid 364 through 427 )DH364 - 427347 - 410
2626chain 'F' and (resid -1 through 10 )FK-1 - 10
2727chain 'F' and (resid 11 through 20 )FK11 - 20
2828chain 'F' and (resid 21 through 33 )FK21 - 33
2929chain 'E' and (resid -1 through 10 )ES-1 - 10
3030chain 'E' and (resid 11 through 20 )ES11 - 20
3131chain 'E' and (resid 21 through 33 )ES21 - 33

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