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- PDB-9ec2: Crystal structure of SAMHD1 dimer bound to an inhibitor obtained ... -

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Basic information

Entry
Database: PDB / ID: 9ec2
TitleCrystal structure of SAMHD1 dimer bound to an inhibitor obtained from high-throughput chemical tethering to the guanine antiviral acyclovir
ComponentsDeoxynucleoside triphosphate triphosphohydrolase SAMHD1
KeywordsHYDROLASE / Inhibitors of SAMHD1 obtained from high-throughput chemical tethering to the guanine antiviral acyclovir
Function / homology
Function and homology information


Nucleotide catabolism / Hydrolases; Acting on ester bonds; Triphosphoric-monoester hydrolases / deoxynucleoside triphosphate hydrolase activity / dGTP binding / dATP catabolic process / dGTPase activity / deoxyribonucleotide catabolic process / tetraspanin-enriched microdomain / dGTP catabolic process / DNA strand resection involved in replication fork processing ...Nucleotide catabolism / Hydrolases; Acting on ester bonds; Triphosphoric-monoester hydrolases / deoxynucleoside triphosphate hydrolase activity / dGTP binding / dATP catabolic process / dGTPase activity / deoxyribonucleotide catabolic process / tetraspanin-enriched microdomain / dGTP catabolic process / DNA strand resection involved in replication fork processing / negative regulation of type I interferon-mediated signaling pathway / regulation of innate immune response / somatic hypermutation of immunoglobulin genes / RNA nuclease activity / double-strand break repair via homologous recombination / Interferon alpha/beta signaling / single-stranded DNA binding / site of double-strand break / protein homotetramerization / defense response to virus / nucleic acid binding / immune response / innate immune response / DNA damage response / GTP binding / RNA binding / zinc ion binding / nucleoplasm / identical protein binding / nucleus / plasma membrane
Similarity search - Function
: / HD domain profile. / HD domain / HD domain / SAM domain (Sterile alpha motif) / SAM domain profile. / Metal dependent phosphohydrolases with conserved 'HD' motif. / Sterile alpha motif. / HD/PDEase domain / Sterile alpha motif domain / Sterile alpha motif/pointed domain superfamily
Similarity search - Domain/homology
: / : / Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.72 Å
AuthorsEgleston, M. / Dong, L. / Howlader, A.H. / Bhat, S. / Orris, B. / Lopez-Rovira, L.M. / Bianchet, M.A. / Greenberg, M.M. / Stivers, J.T.
Funding support United States, 4items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM056834 United States
National Institutes of Health/National Cancer Institute (NIH/NCI)CA233567 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM131736 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM114259 United States
Citation
Journal: Biochemistry / Year: 2025
Title: Inhibitors of SAMHD1 Obtained from Chemical Tethering to the Guanine Antiviral Acyclovir.
Authors: Egleston, M. / Bhat, S. / Howlader, A.H. / Bianchet, M.A. / Liu, Y. / Lopez Rovira, L.M. / Smith, B. / Greenberg, M.M. / Stivers, J.T.
#1: Journal: Acta Crystallogr D Struct Biol / Year: 2019
Title: Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix.
Authors: Dorothee Liebschner / Pavel V Afonine / Matthew L Baker / Gábor Bunkóczi / Vincent B Chen / Tristan I Croll / Bradley Hintze / Li Wei Hung / Swati Jain / Airlie J McCoy / Nigel W Moriarty ...Authors: Dorothee Liebschner / Pavel V Afonine / Matthew L Baker / Gábor Bunkóczi / Vincent B Chen / Tristan I Croll / Bradley Hintze / Li Wei Hung / Swati Jain / Airlie J McCoy / Nigel W Moriarty / Robert D Oeffner / Billy K Poon / Michael G Prisant / Randy J Read / Jane S Richardson / David C Richardson / Massimo D Sammito / Oleg V Sobolev / Duncan H Stockwell / Thomas C Terwilliger / Alexandre G Urzhumtsev / Lizbeth L Videau / Christopher J Williams / Paul D Adams /
Abstract: Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological ...Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological processes and to develop new therapeutics against diseases. The overall structure-solution workflow is similar for these techniques, but nuances exist because the properties of the reduced experimental data are different. Software tools for structure determination should therefore be tailored for each method. Phenix is a comprehensive software package for macromolecular structure determination that handles data from any of these techniques. Tasks performed with Phenix include data-quality assessment, map improvement, model building, the validation/rebuilding/refinement cycle and deposition. Each tool caters to the type of experimental data. The design of Phenix emphasizes the automation of procedures, where possible, to minimize repetitive and time-consuming manual tasks, while default parameters are chosen to encourage best practice. A graphical user interface provides access to many command-line features of Phenix and streamlines the transition between programs, project tracking and re-running of previous tasks.
History
DepositionNov 13, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 12, 2025Provider: repository / Type: Initial release
Revision 1.1Mar 19, 2025Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
B: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
C: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
D: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)242,04612
Polymers239,2184
Non-polymers2,8298
Water1,33374
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: homology
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)81.347, 94.274, 96.579
Angle α, β, γ (deg.)73.047, 71.481, 65.203
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and ((resid 114 and (name N or name...
d_2ens_1(chain "C" and ((resid 114 and (name N or name...
d_1ens_2(chain "B" and ((resid 114 and (name N or name...
d_2ens_2(chain "D" and ((resid 114 and (name N or name...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1THRTHRTHRTHRAA1144
d_12ens_1LYSLYSPROPROAA116 - 2616 - 151
d_13ens_1GLUGLULEULEUAA263 - 276153 - 166
d_14ens_1GLUGLULYSLYSAA281 - 304171 - 194
d_15ens_1ASNASNALAALAAA306 - 338196 - 228
d_16ens_1VALVALASPASPAA340 - 353230 - 243
d_17ens_1GLUGLUPROPROAA355 - 462245 - 352
d_18ens_1LYSLYSPROPROAA467 - 485357 - 375
d_19ens_1VALVALALAALAAA487 - 495377 - 385
d_110ens_1ASPASPMETMETAA497 - 505387 - 395
d_111ens_1GLNGLNASPASPAA548 - 558438 - 448
d_112ens_1LYSLYSARGARGAA560 - 566450 - 456
d_113ens_1TYRTYRPROPROAA568 - 581458 - 471
d_21ens_1THRTHRTHRTHRCC1144
d_22ens_1LYSLYSPROPROCC116 - 2616 - 151
d_23ens_1GLUGLULEULEUCC263 - 276153 - 166
d_24ens_1GLUGLULYSLYSCC281 - 304171 - 194
d_25ens_1ASNASNALAALACC306 - 338196 - 228
d_26ens_1VALVALASPASPCC340 - 353230 - 243
d_27ens_1GLUGLUPROPROCC355 - 462245 - 352
d_28ens_1LYSLYSPROPROCC467 - 485357 - 375
d_29ens_1VALVALALAALACC487 - 495377 - 385
d_210ens_1ASPASPMETMETCC497 - 505387 - 395
d_211ens_1GLNGLNASPASPCC548 - 558438 - 448
d_212ens_1LYSLYSARGARGCC560 - 566450 - 456
d_213ens_1TYRTYRPROPROCC568 - 581458 - 471
d_11ens_2THRTHRMETMETBB114 - 1154 - 5
d_12ens_2VALVALLEULEUBB117 - 1897 - 79
d_13ens_2ILEILESERSERBB191 - 19281 - 82
d_14ens_2ARGARGPROPROBB194 - 26184 - 151
d_15ens_2GLUGLUGLUGLUBB263 - 277153 - 167
d_16ens_2LEULEUASNASNBB284 - 303174 - 193
d_17ens_2ASNASNLYSLYSBB306 - 332196 - 222
d_18ens_2PHEPHEALAALABB334 - 351224 - 241
d_19ens_2GLUGLULEULEUBB355 - 359245 - 249
d_110ens_2ASPASPARGARGBB361 - 371251 - 261
d_111ens_2ALAALAPROPROBB373 - 462263 - 352
d_112ens_2ILEILEILEILEBB466356
d_113ens_2ILEILEPROPROBB468 - 485358 - 375
d_114ens_2VALVALVALVALBB487377
d_115ens_2ASPASPVALVALBB490 - 491380 - 381
d_116ens_2LEULEUMETMETBB493 - 505383 - 395
d_117ens_2GLNGLNTHRTHRBB548 - 579438 - 469
d_118ens_2PROPROPROPROBB581471
d_21ens_2THRTHRMETMETDD114 - 1154 - 5
d_22ens_2VALVALLEULEUDD117 - 1897 - 79
d_23ens_2ILEILESERSERDD191 - 19281 - 82
d_24ens_2ARGARGPROPRODD194 - 26184 - 151
d_25ens_2GLUGLUGLUGLUDD263 - 277153 - 167
d_26ens_2LEULEUASNASNDD284 - 303174 - 193
d_27ens_2ASNASNLYSLYSDD306 - 332196 - 222
d_28ens_2PHEPHEALAALADD334 - 351224 - 241
d_29ens_2GLUGLULEULEUDD355 - 359245 - 249
d_210ens_2ASPASPARGARGDD361 - 371251 - 261
d_211ens_2ALAALAPROPRODD373 - 462263 - 352
d_212ens_2ILEILEILEILEDD466356
d_213ens_2ILEILEPROPRODD468 - 485358 - 375
d_214ens_2VALVALVALVALDD487377
d_215ens_2ASPASPVALVALDD490 - 491380 - 381
d_216ens_2LEULEUMETMETDD493 - 505383 - 395
d_217ens_2GLNGLNTHRTHRDD548 - 579438 - 469
d_218ens_2PROPROPROPRODD581471

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(-0.981229782409, 0.0956921989893, -0.167424959807), (0.0762985362863, -0.604706327284, -0.792785463479), (-0.177106316868, -0.790678987197, 0.586054683225)6.82009720683, -24.622828228, -11.5156802765
2given(-0.982485005545, -0.0703596750914, 0.172547761506), (-0.0896716511733, -0.633189661244, -0.76878465637), (0.163346897294, -0.770792040057, 0.615790079596)22.4847185609, -44.7022492306, -23.5381190569

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Components

#1: Protein
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 / dNTPase / Dendritic cell-derived IFNG-induced protein / DCIP / Monocyte protein 5 / MOP-5 / SAM ...dNTPase / Dendritic cell-derived IFNG-induced protein / DCIP / Monocyte protein 5 / MOP-5 / SAM domain and HD domain-containing protein 1 / hSAMHD1


Mass: 59804.383 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SAMHD1, MOP5 / Production host: Escherichia coli BL21 (bacteria)
References: UniProt: Q9Y3Z3, Hydrolases; Acting on ester bonds; Triphosphoric-monoester hydrolases
#2: Chemical
ChemComp-A1BHL / N-[5-({2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl}amino)-5-oxopentyl]-4,7-dibromo-3-hydroxynaphthalene-2-carboxamide


Mass: 651.307 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C24H25Br2N7O5
#3: Chemical
ChemComp-FE / FE (III) ION


Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 74 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationY

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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: 2.62 Å3/Da / Density % sol: 53.05 % / Description: Large crystal rods and plates
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 8
Details: Apo DELTA 112- SAMHD1 crystals were obtained by the hanging drop method using 1 micro L of 5 mg/mL Delta 112-SAMHD1 (10 mM Tris-HCl pH 8.0, 150 mM NaCl, 4 mM MgCl2, 0.5 mM TCEP) and 2 L 17% ...Details: Apo DELTA 112- SAMHD1 crystals were obtained by the hanging drop method using 1 micro L of 5 mg/mL Delta 112-SAMHD1 (10 mM Tris-HCl pH 8.0, 150 mM NaCl, 4 mM MgCl2, 0.5 mM TCEP) and 2 L 17% PEG3350, 0.15 M Ammonium citrate pH 7.3. Drops were placed in 20 degrees C for over a week, and large crystal rods and plates were observed

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-1 / Wavelength: 0.9201 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Aug 22, 2024
Details: The beamline has an adaptable optical system consisting of white beam slits, a double crystal Si(111) monochromator with horizontal axis, tandem flat beam deflecting mirrors (Pd coating), ...Details: The beamline has an adaptable optical system consisting of white beam slits, a double crystal Si(111) monochromator with horizontal axis, tandem flat beam deflecting mirrors (Pd coating), and Kirkpatrick-Baez focusing mirrors, which are Pd coated and able to bend adaptively using 16 piezo actuators. Each optical element is preceded by slits and its transmitted beam is monitored by beam position monitors or retractable screens.
RadiationMonochromator: SYNCHROTRON / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9201 Å / Relative weight: 1
ReflectionResolution: 2.72→34.01 Å / Num. obs: 64250 / % possible obs: 99 % / Redundancy: 6.4 % / Biso Wilson estimate: 65.72 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.149 / Rpim(I) all: 0.064 / Χ2: 0.99 / Net I/σ(I): 8.5
Reflection shellResolution: 2.72→2.87 Å / Mean I/σ(I) obs: 1 / Num. unique obs: 9315 / CC1/2: 0.497 / Χ2: 0.93 / % possible all: 98.5

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Processing

Software
NameVersionClassification
PHENIX1.21rc1_5156refinement
autoPROCdata reduction
Aimlessdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.72→33.65 Å / SU ML: 0.3997 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 27.1253
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2342 3133 4.89 %
Rwork0.1878 60924 -
obs0.19 64057 98.74 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 80.61 Å2
Refinement stepCycle: LAST / Resolution: 2.72→33.65 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14465 0 156 74 14695
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.010814965
X-RAY DIFFRACTIONf_angle_d1.068220194
X-RAY DIFFRACTIONf_chiral_restr0.06292123
X-RAY DIFFRACTIONf_plane_restr0.00942610
X-RAY DIFFRACTIONf_dihedral_angle_d18.23475655
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.803475468399
ens_2d_2BBX-RAY DIFFRACTIONTorsion NCS0.802361989958
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.72-2.770.3331600.29882645X-RAY DIFFRACTION94.73
2.77-2.810.37071330.28662711X-RAY DIFFRACTION97.26
2.81-2.860.29891360.28782772X-RAY DIFFRACTION98.34
2.86-2.910.34221380.28582801X-RAY DIFFRACTION98.72
2.91-2.970.3421270.30222752X-RAY DIFFRACTION98.43
2.97-3.030.40921510.30262763X-RAY DIFFRACTION98.58
3.03-3.10.35671180.2792775X-RAY DIFFRACTION98.64
3.1-3.170.34461510.24912776X-RAY DIFFRACTION98.95
3.17-3.250.27431300.22792808X-RAY DIFFRACTION98.82
3.25-3.330.27621520.22732733X-RAY DIFFRACTION98.97
3.33-3.430.28851300.22472788X-RAY DIFFRACTION98.92
3.43-3.540.28731540.22012787X-RAY DIFFRACTION99.06
3.54-3.670.25441580.18952741X-RAY DIFFRACTION99.01
3.67-3.820.2291300.18262801X-RAY DIFFRACTION99.25
3.82-3.990.25151460.16692781X-RAY DIFFRACTION99.19
3.99-4.20.20051380.16162785X-RAY DIFFRACTION99.19
4.2-4.460.17741400.14582776X-RAY DIFFRACTION99.25
4.46-4.810.17291570.14062797X-RAY DIFFRACTION99.39
4.81-5.290.18161610.14152762X-RAY DIFFRACTION99.46
5.29-6.050.23111380.17342798X-RAY DIFFRACTION99.53
6.05-7.610.22891410.18362796X-RAY DIFFRACTION99.53
7.61-33.650.17811440.15242776X-RAY DIFFRACTION99.15
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.652858731340.788361519354-0.07417643423765.804867285010.2600680519982.65802396470.237915892017-0.4887052598190.3407335468390.535055865823-0.2570212589660.119822986299-0.595809908543-0.2987831632140.04208408409230.594196470889-0.0006489269957890.01208815401730.619225143219-0.04002432449610.399491795611-1.75765329794-3.58758112608-8.73279977571
24.50466305329-4.45765069525-2.259594823959.478444432864.925584881636.31426560719-0.223489739952-0.3733909204910.1082827616690.4381282097030.0471037906170.760014286492-0.399931496074-0.8210826846690.1263246788270.6936588108550.06942712322210.08632090568080.7463106005740.05352583745380.725661216847-8.386085770933.08433182638-20.3943652742
32.19232384228-0.0967203097350.8096742469726.543201675740.6571906796333.46523171359-0.1847142822240.06799907047880.389057698116-0.8362143838160.08426221170130.404044552383-0.755171634079-0.3788806995450.2290558677020.7305368201230.0829641367309-0.002511497892570.7388496071630.1946235020930.606254497907-8.268081177361.94246291095-34.5325884132
41.674791369720.22195135252-0.3479919130642.475617108630.6327973403112.106677583240.101365936161-0.219370504102-0.2015296401030.343608595651-0.0495359374551-0.1574397930860.07713589996530.151881193338-0.04056178368210.496197299671-0.0785017815595-0.01757859831980.6967617134660.1942544574540.483193695367-2.81356943646-25.1235758326-12.2029226858
51.367563027120.871636619459-0.29062190334.70973291661-0.4247752134672.564029737960.1064494200330.005365595170460.411676919503-0.2167816608140.06965469452540.725250689492-0.175984532499-0.62969211801-0.2367047589430.4645260190720.0140420697415-0.04891721410330.9002913520760.04111408192940.72168667676-18.4186963684-18.2410478852-23.2136693695
65.44964437927-1.39888526262-0.3618072019552.123066085521.000573057364.276127812540.1760650981250.4450567057620.0196787303494-0.3687509762750.03720974056130.8200764136980.659782581593-1.07686362809-0.2798894050210.511805859724-0.192381787229-0.0736655466641.045547261090.01146543022370.614969254799-23.8634627887-33.7506689132-23.4206600578
72.001998470381.642799713850.1088478490376.22576780629-0.5129605522033.474369672540.02716289271720.228656862423-0.538697258103-0.0388921376495-0.0906808585997-0.3963207661330.6804251379250.434745197220.06679712565820.4513667634540.05178582182-0.009711771008010.530228401002-0.01418629885160.5233505945126.17867416063-0.42716360946-66.9688149585
82.7658387056-2.087725920570.5049483030736.74747356381-0.08400209277792.585446918070.1845722077060.722469187905-0.377926264364-0.336216463609-0.2390988421340.1462994301270.617438446159-0.205434187199-0.0009777515903940.500672560768-0.06687493830070.01987561835710.635401284216-0.0821417373980.461831690026-1.935816790753.69911227015-78.9620798953
94.106654014042.135854274391.852268084816.213065066762.19911172115.548696345750.01886085015960.118113646981-0.276352936205-0.743893938911-0.04860848770150.7899270483220.473573744134-0.9886639277620.09093404974020.60938310019-0.0861497591465-0.08561053671310.546551449360.05940296848550.627445836261-8.75486889983-3.32315068745-67.3661735732
101.064666391630.0530638159213-0.313539242543.51896041664-1.39479162143.374688357810.01278857943220.17869509888-0.164261164419-0.08546101081640.1154566493480.07145907882480.187711579427-0.187768668983-0.1383335087270.309822058403-0.0719919116543-0.0590835421830.6046452722460.07549785080810.471893864952-3.7385002637311.1418627648-66.9907779131
114.036056067340.1104460512680.9327989251473.306244996120.4151705055863.04057456611-0.275577796542-0.1206617276720.212512734337-0.06600646224790.2354000098830.323913042584-0.0119548996034-0.06058082163080.02658407634620.4230176179350.06979322964640.006623869103730.401110532410.08239236546470.416155941283-8.6224011359829.9669353122-69.1311466768
121.86936644579-1.499866994970.9231265054744.67787062081-1.461596497762.18968569382-0.0722210993118-0.156532077096-0.3887565683110.1695165506370.433596119660.7333359434990.10481630837-0.718418869739-0.3448133140540.415303445042-0.07137506582690.03501238346160.9156065639520.02515927899420.647658890698-18.631222705218.1465909237-64.7144105338
137.914687173525.22597436208-0.8170707573043.81610980006-0.6322777569065.56013921780.406525541767-0.8750058111470.6853779102720.872827336023-0.5052925244991.97672196429-0.315825293533-0.902672043561-0.08169810673990.4580785018150.1221397436720.1131009663890.924076678238-0.03101480514670.839548224252-24.231171684833.2195174846-63.141598358
140.9921843298810.0479889952431-0.4138334736951.97363340180.7240392362632.654645403950.0123271956581-0.0536682761988-0.270768906511-0.03786364858110.00463919028631-0.3732815870830.4033609355520.231045150879-0.04050201636770.4021829315360.05961777342610.01951907698030.5162636270810.1163617059370.56268870616416.0482191152-31.2954588141-31.5547661363
153.99669163771-1.72015905753-1.497852845543.569228428871.119484105392.82440168890.170614676252-0.180995919053-0.0312344905552-0.3379152939080.135667960256-1.527060775370.5522510423641.0593825994-0.263917991920.6312373295930.2348101495170.009104635814740.962078625586-0.04453236607730.93317306510426.5278229726-33.4655094265-39.1695533663
161.594763972410.1934297867420.4349073551862.560996830881.011565753293.170518757080.0110454974148-0.0144330680308-0.0970092182721-0.2006642128950.018418347985-0.47893980635-0.1723757257640.877200236527-0.002880333449330.3843965376-0.008014528471340.02077229113980.8691801964530.08616479309640.72954989781822.8850105532-20.7007092617-25.6135655549
176.96220881748-0.159021690011-1.289386466233.92224042380.6644914483122.54610303774-0.00659014952943-0.2317682741060.422173060601-0.00144601744897-0.0145521736044-0.776191677958-0.3198932763740.764459069658-0.04043541441440.51360561139-0.100719887358-0.07084828941011.118397843260.07267565361840.85161444413340.5227664036-8.27919766732-16.2767033099
181.413221677030.2256912691440.3225930230641.887864098080.6979141722512.512321055820.01643975798520.05019278633020.14659184170.0176672652519-0.148161264894-0.291304631853-0.4758908710260.1863902906090.1022541008460.396472911851-0.0712288570121-0.04800437025240.4860998772340.1320590541960.41555208433216.07634710930.7975757329-55.7668476787
192.83807905554-0.3747507251080.9703757655313.817016139463.663181457054.140935663980.127016660302-0.469092718907-0.2431740347110.8851716490790.24811232432-1.110530661830.4324171526650.830854299115-0.2638704305130.654462720761-0.041657639874-0.1339980711550.8032605512190.09489782622350.64130362353225.13795866426.5080827972-44.1042113537
204.15427033967-2.039751266930.21876239694.51172931854-0.202167951381.889203356980.07366208059160.485789502491-0.0524539287345-0.228786221556-0.18486977234-0.8097039057660.2581165987970.556074088180.08219210861740.418436455234-0.006273950371560.08179176133920.9185665274370.05472938259220.63182504658132.19076751414.6778970863-73.7456733282
211.52355280711-1.54352748252-0.147460795497.05596056850.3095085604152.05323391468-0.0370269289282-0.1270231227230.400665166828-0.1916750164540.10112683577-0.466549904007-0.5018546259560.351886727534-0.0181993377650.486479708883-0.09405883562750.04768649068670.5595718316280.03736007613350.4841472815316.210548845990.161873649247-20.8974941526
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'D' and (resid 206 through 273 )DG206 - 27395 - 162
22chain 'D' and (resid 274 through 323 )DG274 - 323163 - 209
33chain 'D' and (resid 324 through 372 )DG324 - 372210 - 258
44chain 'D' and (resid 373 through 469 )DG373 - 469259 - 355
55chain 'D' and (resid 470 through 558 )DG470 - 558356 - 428
66chain 'D' and (resid 559 through 582 )DG559 - 582429 - 452
77chain 'A' and (resid 111 through 205 )AA111 - 2051 - 95
88chain 'A' and (resid 206 through 273 )AA206 - 27396 - 163
99chain 'A' and (resid 274 through 323 )AA274 - 323164 - 210
1010chain 'A' and (resid 324 through 435 )AA324 - 435211 - 322
1111chain 'A' and (resid 436 through 469 )AA436 - 469323 - 356
1212chain 'A' and (resid 470 through 558 )AA470 - 558357 - 427
1313chain 'A' and (resid 559 through 584 )AA559 - 584428 - 453
1414chain 'B' and (resid 111 through 260 )BC111 - 2601 - 150
1515chain 'B' and (resid 261 through 323 )BC261 - 323151 - 213
1616chain 'B' and (resid 324 through 449 )BC324 - 449214 - 339
1717chain 'B' and (resid 450 through 585 )BC450 - 585340 - 435
1818chain 'C' and (resid 114 through 260 )CE114 - 2601 - 147
1919chain 'C' and (resid 261 through 372 )CE261 - 372148 - 259
2020chain 'C' and (resid 373 through 582 )CE373 - 582260 - 430
2121chain 'D' and (resid 112 through 205 )DG112 - 2051 - 94

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