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- PDB-8r61: Structure of IgE delta epsilon 3-4 in complex with a kappa bindin... -

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Basic information

Entry
Database: PDB / ID: 8r61
TitleStructure of IgE delta epsilon 3-4 in complex with a kappa binding nanobody
Components
  • HMM5 IgE light chain
  • Immunoglobulin E VH-Ceps1-Ceps1
  • kappa binding nanobody
KeywordsIMMUNE SYSTEM / adaptive immune system IgE allergy
Biological speciesHomo sapiens (human)
Lama glama (llama)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 Å
AuthorsAndersen, G.R. / Gandini, R.
Funding support Denmark, 1items
OrganizationGrant numberCountry
Danish Council for Independent Research0135-00061B Denmark
Citation
Journal: Biorxiv / Year: 2023
Title: The dynamics of hinge flexibility in receptor bound immunoglobulin E revealed by electron microscopy
Authors: Jensen, R.K. / Miehe, M. / Gandini, R. / Jorgensen, M.H. / Spillner, E. / Andersen, G.R.
#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 20, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 29, 2023Provider: repository / Type: Initial release
Revision 1.1Jun 12, 2024Group: 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.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Immunoglobulin E VH-Ceps1-Ceps1
B: HMM5 IgE light chain
C: kappa binding nanobody
D: Immunoglobulin E VH-Ceps1-Ceps1
E: HMM5 IgE light chain
F: kappa binding nanobody
G: Immunoglobulin E VH-Ceps1-Ceps1
H: HMM5 IgE light chain
I: kappa binding nanobody
J: Immunoglobulin E VH-Ceps1-Ceps1
K: HMM5 IgE light chain
L: kappa binding nanobody
M: Immunoglobulin E VH-Ceps1-Ceps1
N: HMM5 IgE light chain
O: kappa binding nanobody
P: Immunoglobulin E VH-Ceps1-Ceps1
Q: HMM5 IgE light chain
R: kappa binding nanobody


Theoretical massNumber of molelcules
Total (without water)442,67218
Polymers442,67218
Non-polymers00
Water00
1
A: Immunoglobulin E VH-Ceps1-Ceps1
B: HMM5 IgE light chain
C: kappa binding nanobody


Theoretical massNumber of molelcules
Total (without water)73,7793
Polymers73,7793
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: Immunoglobulin E VH-Ceps1-Ceps1
E: HMM5 IgE light chain
F: kappa binding nanobody


Theoretical massNumber of molelcules
Total (without water)73,7793
Polymers73,7793
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
G: Immunoglobulin E VH-Ceps1-Ceps1
H: HMM5 IgE light chain
I: kappa binding nanobody


Theoretical massNumber of molelcules
Total (without water)73,7793
Polymers73,7793
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
J: Immunoglobulin E VH-Ceps1-Ceps1
K: HMM5 IgE light chain
L: kappa binding nanobody


Theoretical massNumber of molelcules
Total (without water)73,7793
Polymers73,7793
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
M: Immunoglobulin E VH-Ceps1-Ceps1
N: HMM5 IgE light chain
O: kappa binding nanobody


Theoretical massNumber of molelcules
Total (without water)73,7793
Polymers73,7793
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
P: Immunoglobulin E VH-Ceps1-Ceps1
Q: HMM5 IgE light chain
R: kappa binding nanobody


Theoretical massNumber of molelcules
Total (without water)73,7793
Polymers73,7793
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)154.100, 132.490, 154.530
Angle α, β, γ (deg.)90.000, 118.843, 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 "D"
d_3ens_1chain "G"
d_4ens_1chain "J"
d_5ens_1chain "M"
d_6ens_1chain "P"
d_1ens_2chain "B"
d_2ens_2chain "E"
d_3ens_2chain "H"
d_4ens_2chain "K"
d_5ens_2chain "N"
d_6ens_2chain "Q"
d_1ens_3chain "C"
d_2ens_3chain "F"
d_3ens_3chain "I"
d_4ens_3chain "L"
d_5ens_3chain "O"
d_6ens_3chain "R"

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_1ens_1GLNGLNARGARGAA1 - 2231 - 223
d_2ens_1GLNGLNARGARGDD1 - 2231 - 223
d_3ens_1GLNGLNARGARGGG1 - 2231 - 223
d_4ens_1GLNGLNARGARGJJ1 - 2231 - 223
d_5ens_1GLNGLNARGARGMM1 - 2231 - 223
d_6ens_1GLNGLNARGARGPP1 - 2231 - 223
d_1ens_2GLUGLUCYSCYSBB1 - 2171 - 217
d_2ens_2GLUGLUCYSCYSEE1 - 2171 - 217
d_3ens_2GLUGLUCYSCYSHH1 - 2171 - 217
d_4ens_2GLUGLUCYSCYSKK1 - 2171 - 217
d_5ens_2GLUGLUCYSCYSNN1 - 2171 - 217
d_6ens_2GLUGLUCYSCYSQQ1 - 2171 - 217
d_1ens_3GLUGLUSERSERCC1 - 1201 - 120
d_2ens_3GLUGLUSERSERFF1 - 1201 - 120
d_3ens_3GLUGLUSERSERII1 - 1201 - 120
d_4ens_3GLUGLUSERSERLL1 - 1201 - 120
d_5ens_3GLUGLUSERSEROO1 - 1201 - 120
d_6ens_3GLUGLUSERSERRR1 - 1201 - 120

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.573140545431, -0.00810410713538, 0.819417011436), (0.00274797649503, 0.999964481817, 0.00796766781005), (-0.819452478066, -0.00231485478742, 0.573142458416)1.00052615455, -21.8358303932, 5.97794042702
2given(0.837148155857, -0.0118650638765, -0.546847497393), (-0.0229812122588, -0.999644857695, -0.0134915664908), (-0.546493210414, 0.0238616584181, -0.837123522683)-90.282703054, -14.5649488864, -132.669763882
3given(-0.0338096132503, -0.0193707770372, 0.999240553145), (-0.015401756689, -0.99968332818, -0.0199004836548), (0.999309609652, -0.0160628875292, 0.0335005627037)5.19338191464, 29.0549250789, -4.50414435948
4given(0.803123608821, -0.0160794795415, 0.595595432565), (0.00404966559378, -0.999465363327, -0.0324436082813), (0.59579868174, 0.0284681900971, -0.802629112972)-0.210537531383, 6.89311818382, -0.971108332241
5given(0.368849330378, 0.000636322247292, -0.929488981416), (-0.0138656733842, 0.999892260156, -0.00481779853503), (0.929385772745, 0.0146650323941, 0.368818413645)-159.563140025, 21.8473896949, -8.04008840688
6given(0.569488728381, -0.00448584931698, 0.821986900992), (-0.00300854199851, 0.999967036518, 0.00754152188715), (-0.821993635572, -0.00676779382343, 0.569456460184)1.04075903535, -21.8148889799, 5.8751250527
7given(0.844881482817, 0.00429732593577, -0.53493627002), (-0.00662113324257, -0.999807135531, -0.0184892492069), (-0.534912554151, 0.0191631086062, -0.84469008203)-89.6917447437, -14.8614227711, -132.949631513
8given(-0.0369992259897, -0.0221001089854, 0.999070889606), (-0.00767816550152, -0.999719630241, -0.0223988099309), (0.999285796482, -0.00849977026868, 0.0368191642312)4.99241066252, 28.8140933553, -4.35047794599
9given(0.795964497916, -0.00384984867712, 0.605331063734), (0.023793970013, -0.999008014104, -0.0376408653734), (0.604875495493, 0.0443640216865, -0.795083309177)0.290539316522, 6.8699725804, -0.612126481117
10given(0.380053936271, 0.000715404117859, -0.924964049962), (-0.035641664297, 0.999268355446, -0.0138717543839), (0.924277381142, 0.0382392730122, 0.379801370072)-159.145311895, 21.1030948918, -7.73044772248
11given(0.563782222074, -0.00449942381978, 0.825911230859), (-0.000378486415659, 0.999983648437, 0.00570610252474), (-0.825923400093, -0.0035295953422, 0.563771300382)1.22557005899, -21.8302442793, 5.39087436099
12given(0.85412963486, -0.0247481533674, -0.51947097682), (-0.0543632199931, -0.997643547147, -0.0418568172275), (-0.517210989022, 0.0639912630078, -0.853462307951)-88.2977713521, -17.5406368253, -132.971648844
13given(-0.0494225331466, -0.0560202651374, 0.997205667408), (-0.0381709972075, -0.997590429198, -0.0579336736695), (0.998048289508, -0.0409275636532, 0.0471650966696)4.47344851402, 25.8318739138, -3.68021121009
14given(0.784825447753, -0.031354005575, 0.618923212438), (0.00854591046561, -0.998076766664, -0.0613981698379), (0.619657957243, 0.0534761084928, -0.783048096765)0.741836262879, 5.12987077272, 0.630328378379
15given(0.415960872108, -0.0219915464653, -0.909116562801), (-0.0122960776328, 0.999480145585, -0.0298034403365), (0.909299378285, 0.0235756328676, 0.415474223249)-157.051615231, 20.6772187715, -6.00129581019

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Components

#1: Protein
Immunoglobulin E VH-Ceps1-Ceps1


Mass: 37231.449 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): HEK293 / Production host: Homo sapiens (human)
#2: Antibody
HMM5 IgE light chain


Mass: 23384.795 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): HEK293 / Production host: Homo sapiens (human)
#3: Antibody
kappa binding nanobody


Mass: 13162.396 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Lama glama (llama) / Production host: Escherichia coli (E. coli)

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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: 3.12 Å3/Da / Density % sol: 60.6 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 6.2 / Details: 0.2 M Ammonium nitrate, 20% PEG 3350, pH 6.2

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.97626 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 12, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97626 Å / Relative weight: 1
ReflectionResolution: 3.1→32.46 Å / Num. obs: 98556 / % possible obs: 99.68 % / Redundancy: 6.8 % / Biso Wilson estimate: 73.74 Å2 / CC1/2: 0.978 / Rmerge(I) obs: 0.3116 / Net I/σ(I): 5.65
Reflection shellResolution: 3.1→3.211 Å / Redundancy: 6 % / Rmerge(I) obs: 1.598 / Num. unique obs: 9783 / CC1/2: 0.336 / % possible all: 99.33

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Processing

Software
NameVersionClassification
PHENIX1.21rc1_4903refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.1→32.46 Å / SU ML: 0.474 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 29.5979
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2752 2327 2.36 %
Rwork0.2324 96207 -
obs0.2334 98534 99.78 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 74.95 Å2
Refinement stepCycle: LAST / Resolution: 3.1→32.46 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25344 0 0 0 25344
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006125914
X-RAY DIFFRACTIONf_angle_d0.887135280
X-RAY DIFFRACTIONf_chiral_restr0.05554002
X-RAY DIFFRACTIONf_plane_restr0.00924506
X-RAY DIFFRACTIONf_dihedral_angle_d5.12693618
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.896912523708
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS0.926574781435
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS0.893814194155
ens_1d_5AAX-RAY DIFFRACTIONTorsion NCS0.545162233671
ens_1d_6AAX-RAY DIFFRACTIONTorsion NCS0.616628855694
ens_2d_2BBX-RAY DIFFRACTIONTorsion NCS0.490137344717
ens_2d_3BBX-RAY DIFFRACTIONTorsion NCS0.434013243639
ens_2d_4BBX-RAY DIFFRACTIONTorsion NCS0.476830398488
ens_2d_5BBX-RAY DIFFRACTIONTorsion NCS0.487333331519
ens_2d_6BBX-RAY DIFFRACTIONTorsion NCS0.452942921897
ens_3d_2CCX-RAY DIFFRACTIONTorsion NCS0.591059458035
ens_3d_3CCX-RAY DIFFRACTIONTorsion NCS0.695805013296
ens_3d_4CCX-RAY DIFFRACTIONTorsion NCS0.593482175597
ens_3d_5CCX-RAY DIFFRACTIONTorsion NCS0.474839786281
ens_3d_6CCX-RAY DIFFRACTIONTorsion NCS0.61276706674
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1-3.160.3761390.33695613X-RAY DIFFRACTION99.09
3.16-3.230.36381300.30955625X-RAY DIFFRACTION99.64
3.23-3.310.35541380.30345600X-RAY DIFFRACTION99.79
3.31-3.390.31761150.28985657X-RAY DIFFRACTION99.91
3.39-3.480.29741370.26615642X-RAY DIFFRACTION99.83
3.48-3.580.34031380.26035672X-RAY DIFFRACTION99.97
3.58-3.70.2891270.25865650X-RAY DIFFRACTION99.93
3.7-3.830.28331550.24795610X-RAY DIFFRACTION99.93
3.83-3.980.25861190.22495686X-RAY DIFFRACTION99.86
3.98-4.170.25411660.21575613X-RAY DIFFRACTION99.95
4.17-4.380.24591320.20085649X-RAY DIFFRACTION99.88
4.38-4.660.25631320.19095666X-RAY DIFFRACTION99.6
4.66-5.020.2361610.19015666X-RAY DIFFRACTION99.91
5.02-5.520.2487980.20085719X-RAY DIFFRACTION99.95
5.52-6.310.24311750.21725644X-RAY DIFFRACTION99.83
6.31-7.930.3009930.23785753X-RAY DIFFRACTION99.85
7.94-32.460.27171720.23735742X-RAY DIFFRACTION99.29
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)
11.066369263410.5035115708510.03934069645943.73802146488-0.4387606720333.487905659010.306166364411-0.0155282077498-0.1849707846120.0997905307506-0.207059711641-0.4407032729260.1096229929790.5848962917-0.05200071897130.4149250871130.000963843096392-0.09088158637160.602412089869-0.04283265220390.6575431750989.0090424902324.4476886518-61.2042195087
24.005689556921.735238812791.136831614916.38020609348-0.3537594670982.168804034570.189010998383-0.354262449381-0.80057132816-0.147781095368-0.273138573792-0.9029007893380.366034068803-0.07362183514810.1992270385370.5892537134940.0162457044549-0.04826137632530.6339907005910.02381340648780.897620818143-3.57641662617-2.51376068292-44.565259685
34.59075373561-0.1580703811450.1744796199340.5890216528890.9224991456783.400845300050.1393832173440.282431104888-0.227580748019-0.121590476318-0.205379241528-0.24704160958-0.044005715787-0.0444182159033-0.00236425150710.518075383153-0.06017264220520.04685398923290.441860825587-0.05151432192210.477047460537-5.0754052345417.4332607688-76.3790950163
41.665638378660.7148588570470.9214049866030.7183828543881.110128990717.12726886322-0.079438206978-0.297523331544-0.1387364402820.220394351907-0.0542948249164-0.2308619045240.3859776243770.4092188332780.05578747190650.4968394830570.0355099871913-0.01695841193460.4148155128260.08372918753950.649411870966-19.22757763980.545162664235-46.3035135127
54.226250678912.022805211240.405477407796.446554411972.048538945225.308335499940.06475811011730.05758931907720.0968307822023-0.1799073632430.1711365264930.011727817185-0.1029513543890.110213855413-0.1989410280850.419002192237-0.03446944385940.05644430166120.3837671626790.009582104431120.45244757782-36.5812143056-2.65186224449-69.2097897389
64.46415356742-0.9065247417511.430878123082.35047803602-1.779888382891.39632537409-0.06806630903770.284491570848-0.0957398113361-0.3478386930430.0909079910562-0.231670114915-0.261567714745-0.01983948780310.01399598161030.668938186884-0.08161187036710.1022976044220.465239472608-0.03136278886540.539833066763-44.2192441792.1543371689-36.5508432247
72.99561046599-0.672548986489-0.8545781535473.639612238621.277504572823.72277462175-0.288131492210.0132237826474-0.729873706369-0.2604781501620.0790738757573-0.2217927542760.7539949698610.1283311829420.1138881477550.7001997972650.03531720017010.08286131563210.7058279599590.01100061041310.783297253228-37.5209431754-24.7217006962-16.6088684884
83.41465566377-0.539593846369-0.5462706926174.03143579152-2.983100373071.810448490610.04455579734240.0195098955170.0146784438423-0.227300836953-0.004721011825360.1656487210030.0366045044846-0.0505179095180.002938415894520.582976860471-0.0257196875197-0.00803424394830.464011612703-0.1000556707210.376517341581-64.7421282269-4.93686977351-33.5915739622
94.99039503210.5995691318351.154604565732.90542240686-0.7266787482423.928369043270.001841203816480.06421502432720.0141253078088-0.201266567126-0.167386839644-0.5053747315430.5079056981920.7813224664720.2152864880730.5201579054770.05755406755910.1097173390560.4640207618770.02565893835840.508464074957-47.9423338179-21.571881786-4.66134377981
104.090291217461.93011365860.8927758227517.796393700190.3598711402433.16098811129-0.116151546863-0.173120915958-0.09115977622230.2209041986190.2401620031540.03433771430440.0778912307112-0.0820470092752-0.1167593508520.483712036655-0.01625701477520.01360159990550.4653316809330.01807872673730.464477824555-76.5465205087-24.8645777308-3.40535604547
112.71552483524-1.79451147619-0.3501124195755.286051736961.146307565924.283224158510.03294769585890.146341337644-0.302982760431-0.2978320755360.164708895344-0.4665324852130.1973627837160.315516820094-0.1950333456140.444238265372-0.063133117236-0.0005817066263980.328729504953-0.03999558726610.437857729071-49.6804393151-38.2366572444-85.8083421412
125.20133855117-1.31484287991-1.014033884954.399476139210.09906856966913.02876304192-0.0531576081530.269798059841.04354748622-0.1573926408310.220784088091-0.727876703182-0.4168383769310.0542490649239-0.1810284366790.640668294591-0.121427195722-0.03355664985590.5781000766660.00275630180020.669456363468-68.7469652894-11.5346208256-93.4207183119
132.8833398941-1.192093487080.3618253530032.302786310990.4173173441561.39193340359-0.0363288529668-0.248380363420.31088122228-0.0239528730397-0.0267545722866-0.214676684244-0.100019155103-0.1087546082940.04377600008460.452341051971-0.05015584266540.006759042004440.402201397086-0.05224176961320.453618858263-53.1380796137-30.7910436334-65.4245488901
144.47272917321-0.9310122080271.866324863891.63900122347-1.441345785224.04753982349-0.02273405586010.545751089630.162589329716-0.4967682118270.1197752378860.102377179874-0.192759356066-0.253851966576-0.1818088238090.6316138997830.0056378215972-0.0255771655960.5144444731930.03616697870380.612803552671-81.07683603-14.4760715973-83.5001072374
153.039050076430.145059553560.3194657303516.261493461381.056993738712.21400299279-0.0883030171856-0.325207943719-0.0272392157109-0.0590774840043-0.2074133052510.512276761772-0.467231939851-0.5725364887260.2824209947410.7395031339150.110529871195-0.01087160696410.682199736141-0.038141512620.646032519903-83.526664367-10.0081947022-55.1549971973
163.2588252183-0.2135373124320.5614541693353.22460881732-2.037117773232.24871833442-0.248452080109-0.309143304140.02691687983220.0913905121810.1534713698420.121513007761-0.0711059927465-0.07230717420230.1381827126960.6013722196110.0827672708456-0.02232632060950.4309331028790.009289269473810.540907657371-56.68023555995.774086099021.98563477703
173.96610378924-0.886116030672-0.08212562745996.05944562391-1.704027013072.5043511409-0.09129011258040.09452878744660.5172973823180.710848291172-0.101482844625-0.402420292746-0.567244216825-0.1444162485920.08598590233380.730301616997-0.0137466140753-0.06350036119840.645297775877-0.009699939130680.690187091597-39.243307518932.4204066907-9.46191738939
184.509148629060.209441263825-0.3792012424445.32854741349-2.571669017832.666829509990.1357136690640.4165998262840.1665128290840.0192344614643-0.09111950431140.244969094051-0.157238319314-0.0152697139562-0.1433969577440.5457054376950.0553879128782-0.001802615979420.40389440793-0.03202095486920.404300687828-71.475061468713.2020908287-12.4419065745
196.77171444088-0.0516864582861-0.2335614522310.107750995184-0.3202987021121.56997258930.237962922496-0.2375423802420.2004478085250.168812768854-0.105361172196-0.0672796278952-0.04786410730630.289836984959-0.1902126286160.664837054860.01649425837580.002950913544470.456821754381-0.01585911605470.604007066219-40.603970273829.3862204319-25.2162710486
205.68494485684-2.49276042134-0.203398106913.903462702410.6428404723222.39405524144-0.05849349498810.2957314423630.269812846223-0.2468141237140.162622602617-0.02413676237620.102423425179-0.206030422553-0.06850540597820.523856622604-0.07794770918410.06653559987770.5042210261710.06003119237640.479352982251-62.585025719633.8849823153-43.3438149525
213.11555484698-0.779378556144-0.7824509407572.2290168965-1.32344039951.261444557840.137836738425-0.4575568462620.08265996724680.0481231889058-0.366045802863-0.114065523873-0.3144964420180.4601872859520.2714589428470.600514299391-0.0153665271638-0.1722884797050.729632777907-0.024463175790.622853472234-29.8134319879-15.394320428254.1177789442
224.441840245790.8872824237031.306492554865.291243922270.2712462186983.82999449328-0.2574853352970.1566140824240.7856450189470.452449949877-0.03164252231330.0418032410711-0.69095303496-0.03053787429560.3792277633570.5492170454780.0282959059404-0.1047196618450.6507489076150.04622444236110.683799368708-29.595702920710.696668690632.7075959663
232.4907253876-0.676862998340.3009548177164.46939845861-1.481396915961.877625076480.0276244689948-0.4601863919280.03456716830960.489857968466-0.02165547101930.247311049035-0.3762660880840.0779678960976-0.01924189970760.814808435566-0.00569342466242-0.04035457534360.887433667804-0.01857208353120.499559128857-50.0407421119-7.7394895364357.7133369764
243.55958686476-0.436300213503-1.795275090060.45670541495-0.1296433700514.195175059660.0113347433824-0.2240701412010.06700985895560.107145358518-0.160984194052-0.248601082205-0.4391045500420.6586907174180.1573282063090.640856912931-0.00351502510756-0.1059478154220.5418427188790.008445997316430.619139052674-43.0577005257.5603979180124.6988209922
255.75279063792-0.6397139383420.7173671411594.10164934887-2.516364245853.626197288360.0667669857428-0.08461756317970.225321647240.7864552335690.2395704872280.5274447192-0.903866440365-0.464744481539-0.2990163932730.7879755950230.1846541760450.1466463222980.6010160912970.03790196478730.490042631733-70.718118693411.714616762832.0157620212
263.903125955722.1699515469-1.957228358314.921208130190.4758094626374.059099873530.147285084533-0.157110398942-0.1428367572130.924498283085-0.130498684766-0.529410355313-0.1702054380560.207152967707-0.004468417164720.712203787918-0.100154848804-0.09992531514750.5092458097-0.007974791421770.473951717615-99.453929577146.2810981135-21.9012231095
274.89569629353-1.59725276877-1.188175940536.55137540316-1.003873880196.102625669790.1721748336660.532131191141-0.8611277750820.300553658346-0.1097123029880.5239367379470.916822436564-0.239314604944-0.1301662657780.596029425095-0.0921882189129-0.2002616809910.665120883936-0.0559771202730.722262971825-119.32588754919.7992420733-27.8195420387
282.456102109611.73003187604-0.2125924133544.497268524690.4182921541483.251322819180.2023245807920.296264243985-0.596695533464-0.23002357078-0.306430517012-0.5154436151860.1423921773910.09263564162130.1636768393970.4298329601930.0686693681047-0.05851432881070.520696163708-0.06778433345450.700014074267-90.477873027139.7299071983-40.7706304928
293.16587633867-1.33059426581-0.6360079940461.933897741040.5159523721071.426164088120.0921374175384-0.118426888958-0.5225082740870.0058633369715-0.04813886351060.1215736316990.149666707549-0.129913782624-0.04720879288850.757295507756-0.0718766792156-0.1451992867560.753158750708-0.08242786359760.806319496767-123.55714135523.0090534396-43.0602506977
301.627118515160.116225827536-0.8420460612664.793393717480.2890084175196.2112521722-0.03089195201330.631879770377-0.492120664768-0.68414210416-0.183614001920.2702938308110.460229394173-0.6041810554060.2493547878850.786303738797-0.06539388395390.033582634970.974405203122-0.2676903433330.844118458864-109.28910590720.5378939134-68.0798991755
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain A and resid 1:118AA1 - 1181 - 118
22chain A and resid 119:223AA119 - 223119 - 223
33chain B and resid 1:110BB1 - 1101 - 110
44chain B and resid 111:217BB111 - 217111 - 217
55chain CCC1 - 1201 - 120
66chain D and resid 1:118DD1 - 1181 - 118
77chain D and resid 119:223DD119 - 223119 - 223
88chain E and resid 1:110EE1 - 1101 - 110
99chain E and resid 111:217EE111 - 217111 - 217
1010chain FFF1 - 1201 - 120
1111chain G and resid 1:118GG1 - 1181 - 118
1212chain G and resid 119:223GG119 - 223119 - 223
1313chain H and resid 1:110HH1 - 1101 - 110
1414chain H and resid 111:217HH111 - 217111 - 217
1515chain III1 - 1201 - 120
1616chain J and resid 1:118JJ1 - 1181 - 118
1717chain J and resid 119:223JJ119 - 223119 - 223
1818chain K and resid 1:110KK1 - 1101 - 110
1919chain K and resid 111:217KK111 - 217111 - 217
2020chain LLL1 - 1201 - 120
2121chain M and resid 1:118MM1 - 1181 - 118
2222chain M and resid 119:223MM119 - 223119 - 223
2323chain N and resid 1:110NN1 - 1101 - 110
2424chain N and resid 111:217NN111 - 217111 - 217
2525chain OOO1 - 1201 - 120
2626chain P and resid 1:118PP1 - 1181 - 118
2727chain P and resid 119:223PP119 - 223119 - 223
2828chain Q and resid 1:110QQ1 - 1101 - 110
2929chain Q and resid 111:217QQ111 - 217111 - 217
3030chain RRR1 - 1201 - 120

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