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- PDB-7rly: Antibody 2F2 in complex with P. vivax CSP peptide DRAAGQPAGDRADGQPA -

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Basic information

Entry
Database: PDB / ID: 7rly
TitleAntibody 2F2 in complex with P. vivax CSP peptide DRAAGQPAGDRADGQPA
Components
  • 2F2 Fab heavy chain
  • 2F2 Fab light chain
  • peptide from Circumsporozoite protein variant VK210
KeywordsANTIMICROBIAL PROTEIN / antibody / malaria / Plasmodium vivax / circumsporozoite protein
Function / homology
Function and homology information


side of membrane / cell surface / plasma membrane / cytoplasm
Similarity search - Function
Plasmodium circumsporozoite protein / Thrombospondin type 1 domain / Thrombospondin type-1 (TSP1) repeat superfamily / Thrombospondin type-1 (TSP1) repeat profile. / Thrombospondin type 1 repeats / Thrombospondin type-1 (TSP1) repeat
Similarity search - Domain/homology
Circumsporozoite protein
Similarity search - Component
Biological speciesMus musculus (house mouse)
Plasmodium vivax (malaria parasite P. vivax)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.67 Å
AuthorsKucharska, I. / Julien, J.P.
Funding support Canada, 4items
OrganizationGrant numberCountry
Other governmentOntario Early Researcher Awards program Canada
Other governmentCanada Foundation for Innovation Canada
Other governmentOntario Research Fund Canada
Other governmentCanada Research Chairs Canada
CitationJournal: Elife / Year: 2022
Title: Structural basis of Plasmodium vivax inhibition by antibodies binding to the circumsporozoite protein repeats.
Authors: Kucharska, I. / Hossain, L. / Ivanochko, D. / Yang, Q. / Rubinstein, J.L. / Pomes, R. / Julien, J.P.
History
DepositionJul 26, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 26, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 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
P: peptide from Circumsporozoite protein variant VK210
B: 2F2 Fab light chain
A: 2F2 Fab heavy chain
D: 2F2 Fab light chain
C: 2F2 Fab heavy chain
F: 2F2 Fab light chain
E: 2F2 Fab heavy chain
R: peptide from Circumsporozoite protein variant VK210
Q: peptide from Circumsporozoite protein variant VK210


Theoretical massNumber of molelcules
Total (without water)149,9579
Polymers149,9579
Non-polymers00
Water2,882160
1
P: peptide from Circumsporozoite protein variant VK210
D: 2F2 Fab light chain
C: 2F2 Fab heavy chain


Theoretical massNumber of molelcules
Total (without water)49,9863
Polymers49,9863
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: 2F2 Fab light chain
A: 2F2 Fab heavy chain
Q: peptide from Circumsporozoite protein variant VK210


Theoretical massNumber of molelcules
Total (without water)49,9863
Polymers49,9863
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
F: 2F2 Fab light chain
E: 2F2 Fab heavy chain
R: peptide from Circumsporozoite protein variant VK210


Theoretical massNumber of molelcules
Total (without water)49,9863
Polymers49,9863
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)71.723, 82.287, 82.747
Angle α, β, γ (deg.)95.263, 113.784, 111.471
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 3 through 190 or (resid 191...
d_2ens_1(chain "C" and resid 3 through 214)
d_3ens_1(chain "E" and (resid 3 through 190 or (resid 191...
d_1ens_2(chain "B" and (resid 1 through 164 or resid 166 through 213))
d_2ens_2(chain "D" and (resid 1 through 76 or (resid 77...
d_3ens_2(chain "F" and (resid 1 through 164 or resid 166 through 213))
d_1ens_3(chain "P" and resid 2 through 14)
d_2ens_3chain "Q"
d_3ens_3(chain "R" and resid 2 through 14)

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLNLYSC1 - 220
d_21ens_1GLNLYSE1 - 220
d_31ens_1GLNLYSG1 - 220
d_11ens_2ASPTHRB1 - 169
d_12ens_2GLNGLUB171 - 218
d_21ens_2ASPTHRD1 - 169
d_22ens_2GLNGLUD171 - 218
d_31ens_2ASPTHRF1 - 169
d_32ens_2GLNGLUF171 - 218
d_11ens_3ASPASPA1 - 13
d_21ens_3ASPASPI1 - 13
d_31ens_3ASPASPH1 - 13

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.451314906998, 0.787694746075, -0.419346922879), (-0.634262049215, 0.0474075685993, 0.771663252569), (0.627715307801, 0.614238967704, 0.478209141388)-34.2146554626, -40.6045170818, -5.18300689827
2given(-0.538357510639, -0.618298628402, 0.572606319259), (0.721267090344, 0.013337743632, 0.692528619611), (-0.435826771923, 0.785830077505, 0.438777978212)-9.96383150066, -46.4523002253, 18.2437886952
3given(-0.454587312434, 0.784331640649, -0.422106921112), (-0.638191119994, 0.0437717508196, 0.768632635393), (0.621339254944, 0.618795532714, 0.480655405627)-34.2371418806, -40.784518663, -5.13045069265
4given(-0.529949471035, -0.635427339098, 0.561592071593), (0.714370197446, 0.0223526686944, 0.6994108801), (-0.456977875996, 0.771837065014, 0.442084568743)-10.2563993818, -46.0796340246, 17.8592078193
5given(-0.500257292004, -0.646093854188, 0.576459342346), (0.754456119504, 0.0014491292181, 0.656348888754), (-0.424898347303, 0.763256596175, 0.486724524607)-41.0367974131, 29.7962298764, 18.9406702769
6given(-0.471307032515, 0.757639061446, -0.451500535628), (-0.62983660195, 0.0692292650354, 0.773636325224), (0.617394149588, 0.648991803826, 0.444560572499)2.03428429282, -61.316021517, 68.6543989867

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Components

#1: Protein/peptide peptide from Circumsporozoite protein variant VK210 / CS


Mass: 1654.698 Da / Num. of mol.: 3 / Source method: obtained synthetically
Source: (synth.) Plasmodium vivax (malaria parasite P. vivax)
References: UniProt: P08677
#2: Antibody 2F2 Fab light chain


Mass: 24284.227 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)
#3: Antibody 2F2 Fab heavy chain


Mass: 24046.723 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 160 / Source method: isolated from a natural source / Formula: H2O

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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: 2.66 Å3/Da / Density % sol: 53.79 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / Details: 0.1M sodium citrate pH 5.0 and PEG 6000

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Data collection

DiffractionMean temperature: 80 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033167 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 26, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033167 Å / Relative weight: 1
ReflectionResolution: 2.67→29.61 Å / Num. obs: 43179 / % possible obs: 98.3 % / Redundancy: 3.6 % / Biso Wilson estimate: 46.97 Å2 / CC1/2: 0.987 / Net I/σ(I): 4.7
Reflection shellResolution: 2.67→2.77 Å / Redundancy: 3.5 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4542 / CC1/2: 0.669 / % possible all: 97.8

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1xiw

1xiw


Resolution: 2.67→29.61 Å / SU ML: 0.3705 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 24.2731
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2272 2162 5.01 %
Rwork0.1854 40999 -
obs0.1875 43161 98.32 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 51 Å2
Refinement stepCycle: LAST / Resolution: 2.67→29.61 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10338 0 0 160 10498
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002310595
X-RAY DIFFRACTIONf_angle_d0.569814406
X-RAY DIFFRACTIONf_chiral_restr0.04371610
X-RAY DIFFRACTIONf_plane_restr0.00461839
X-RAY DIFFRACTIONf_dihedral_angle_d9.6233789
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2CX-RAY DIFFRACTIONTorsion NCS0.554270586479
ens_1d_3CX-RAY DIFFRACTIONTorsion NCS0.497050721507
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.472642567314
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.524799751227
ens_3d_2AX-RAY DIFFRACTIONTorsion NCS1.38233952662
ens_3d_3AX-RAY DIFFRACTIONTorsion NCS1.13712517002
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.67-2.730.33591520.27342730X-RAY DIFFRACTION97.63
2.73-2.80.30511330.26412685X-RAY DIFFRACTION97.98
2.8-2.880.31851480.25632752X-RAY DIFFRACTION98.11
2.88-2.960.31921400.24512751X-RAY DIFFRACTION97.9
2.96-3.060.28421420.23392711X-RAY DIFFRACTION98.24
3.06-3.170.28161480.22522731X-RAY DIFFRACTION98.16
3.17-3.290.28231450.21662748X-RAY DIFFRACTION98.33
3.29-3.440.28181430.20042706X-RAY DIFFRACTION98.38
3.44-3.620.23921380.18872729X-RAY DIFFRACTION98.12
3.62-3.850.19851490.1732722X-RAY DIFFRACTION98.29
3.85-4.150.21331400.16752744X-RAY DIFFRACTION97.93
4.15-4.560.18411480.13792741X-RAY DIFFRACTION98.84
4.56-5.220.17691410.14052741X-RAY DIFFRACTION99.14
5.22-6.560.18951510.1792776X-RAY DIFFRACTION99.12
6.56-29.610.18361440.16972732X-RAY DIFFRACTION98.66
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
14.15163331616-0.805219766420.0754266457214.331100614250.4810155685162.625736720290.00290284039345-0.102022319317-0.877968156853-0.2897237667720.389618144789-0.2477133138120.7072728101260.618857215686-0.4345455494210.3334226009250.105687981305-0.04882208779750.526100344575-0.08183891131890.573839476997-16.6062756702-74.4946650816-28.9742264118
21.51312734011-0.06729891677840.6035891070235.24107943874-3.11000926835.02965630278-0.1899852152760.0386697482164-1.25528006910.9545370459070.458070755525-2.358128235470.07519326000612.33175617527-0.09890052106970.3775860137620.1154640086520.003259343962110.8992596262480.007045130649790.819636239556-6.17907798104-66.148144846-31.0961361595
31.458438400940.92704264605-0.4207881287184.15598922987-1.859441474112.57546937838-0.1593554919640.3229959490550.22896668435-0.616005269176-0.1743406312030.6236436193840.431992316317-0.624562701742-0.08246969733090.463415415611-0.116844681029-0.1214463513490.696032227376-0.009733672532470.569844894243-25.8029978706-15.9955874074-32.3081888384
42.681426513821.03562650501-1.563169572872.0982734002-0.6954253464813.72213640588-0.3108718825530.1275302760420.650802796659-0.7766159771140.5251593716540.2064285181880.0454303860546-0.426744204454-0.01381355103690.60546322562-0.253621688735-0.224820602060.8497529465990.09414582095170.538109913993-19.1202573856-4.67822706927-48.0323467456
58.365883180390.607224741285-1.65291222739.61735721914-1.4722054337.45695785735-0.1156656764390.405517538727-0.420592884562-0.8670513189010.447444396590.2670033076390.0757816515638-0.284106608612-0.2334704999950.382978815614-0.1566207832520.02598420344680.442547011633-0.006501023794660.295855738489-13.0369639574-15.1121287228-31.2696241456
61.76176660511.1338432225-0.7423507375125.86709398597-1.21542612854.7523426439-0.5232903558320.679953406894-0.113736309275-0.9600749750960.3210221882460.4111400990530.488701446621-0.0450352059796-0.01125119161920.70577919207-0.15373505031-0.0377593769370.621905148981-0.1169338043810.401303963083-15.4892794099-18.7516688231-41.5869040467
71.366824221410.749413830331-0.4345402065486.41103477576-1.233584433741.91742428963-0.0687519711160.3000695682350.197775064117-0.839775601498-0.01035372480410.7293543704720.117404483638-0.0151415427561-0.09917917489980.396944813712-0.106357941672-0.06696803617690.6065004407710.03698583724010.364405873332-18.9538894364-13.2324948817-34.3945981807
80.8858111083090.195740514739-1.141624554962.63933793013-1.807451178192.399326061870.1504222378650.2018410403540.2353242733980.0398747976393-0.2120416786850.4335935760890.124114471331-0.4296625279280.02376605215550.281235047034-0.129516803047-0.04718362722070.5770727716470.03335007465950.312826124649-23.2378817326-27.1430083528-18.6592880662
92.699568684061.742190805481.816521132976.205314300862.828625164112.79000898452-0.0447638532273-0.7536887664340.1112457082051.03695931772-0.143617478874-0.7180633466780.09659491390481.04717377319-0.2051479097260.55004021683-0.19805266159-0.08033597900830.767416881412-0.07395802542380.407564632644-8.69867111627-20.96657943977.960950591
101.488069903940.580715704124-0.476694703143.264769199850.5708830107963.99175709023-0.0951748137163-0.227099645703-0.005363142414020.198371884708-0.1659514618060.137396569358-0.2794139447290.0577713040510.1934916931550.40545529219-0.04788747314180.01025913022190.437719563082-0.03088959215160.37779105848-20.6936873724-23.6269033373-1.08095553522
113.564385185080.366649671119-2.994729319472.13118067043-0.7944890610957.23038237691-0.295309091090.125475332223-0.6250132570320.652524562786-0.3409927488580.529970928938-0.741509735488-0.7817213090280.4095737396760.5269571101260.02972720979540.09705496806230.477139198422-0.1202512939470.57736311078-23.2311571564-17.95336065885.69900518461
122.060908577090.8067523570990.9601508280292.926481437241.061714003396.020333520560.056865308768-0.312282883663-0.2378814383550.246667411823-0.07464816342820.05505837049250.196201269931-0.3160134818120.0297656876450.357198652771-0.03962091782350.101253135610.4510114464680.02941853677490.384788295634-18.5743721171-24.72731030763.35150049101
133.325717296450.711372479654-0.9892704404222.275606949080.1193787118313.2748049235-0.2581303027420.3602301910380.256606393305-0.264541216980.234479497324-0.001112743526450.0741097281793-0.03872638667350.05473581671660.297907484057-0.09007990259190.02495140552270.3986293459250.01296517428020.303788592696-4.42357752222-0.254232237002-28.9263992036
141.15002105929-0.474849048273-0.2630325657867.88892357991-0.532349445072.292221313010.0921213021637-0.21413683496-0.2823744583020.319326461879-0.0904329720483-0.6215130593820.2636322947950.1684152834820.0137297535650.210739821917-0.0212687876601-0.01834719601460.421527696899-0.03258580522720.459526287562-4.26319315029-18.70032782-2.74503647811
153.33566613494-2.015932304610.1648812827133.21169974094-1.777692028812.348243719720.2944278318020.08635039077310.0147765171916-0.563298650547-0.448913763799-0.3504209625160.1435624641330.4746303392160.1942959215840.377690402734-0.01852566428320.08777586471530.490227317775-0.00887443405750.292226465949-17.2066604722-55.213827504-45.2855765627
163.24669158003-2.06920599595-0.125943391986.908875024080.3283171389293.77927583241-0.2041397814490.4626015414110.0337648611065-0.04216488989490.02791287993340.4258923990080.128433081967-0.02030419210460.1269232028520.326794274187-0.06414779165660.1067858155630.524534570720.04460880324650.308340540547-26.6304209106-58.894290409-44.131158182
171.27717796802-0.9809982460760.4495228217191.88627933055-0.05714003672811.61257955535-0.151028872779-0.1697136524790.1973053135730.174164306119-0.0390888876966-0.112530922741-0.228698535417-0.1908687229370.207111872230.268718899979-0.08559520876290.07966125549090.499462926309-0.006038171708530.337321869221-36.7985337204-36.4803283087-32.462369913
181.67722172254-0.8649555823760.6787777301073.86515675811.602255939333.67433524721-0.298094075907-0.3570871804470.2630107010180.2331240185260.2054016600370.170002550837-0.223793288934-0.4435930992760.08558403415330.3551383480120.0224660252220.07829581797140.596995321229-0.07772276310050.395742905047-46.4100009622-27.6625532007-30.3918574346
190.5625000839960.3617583268120.4323789318598.304075102212.875971233182.700968617340.154204746213-0.0391836329860.03509687759960.00616048437982-0.2035895790970.06188543614870.1164763124430.09809167237180.01807973457250.205031785469-0.02478590417430.01869675643230.4793442268450.03784079037740.356360180217-23.5645242816-58.5263207148-20.5534013125
201.176311099140.2415195352060.09974485722133.381750036220.1172162967091.438669807930.0730859333093-0.213693566148-0.06586525161070.036102764728-0.109238912905-0.3015673043220.09143073355610.3171566566120.0173638930510.249537363609-0.02877571882720.05688122805760.4865050149840.009643701081870.34665986348-18.7426308173-60.9061374449-22.715390074
213.826765717080.05988129745951.090102130910.7130280872380.816945409731.248491563130.283438020203-0.158954110367-0.09184018386360.06983732084340.13576471020.1751616381670.345970700996-1.020751518270.4727004820180.334651946346-0.1244548007580.1152762744490.9020968284820.1572145018440.394418945092-44.1663180071-39.3847996576-20.0147807017
223.690466863560.3877847030090.6002933706240.933523669351-0.1315509667580.5213555960020.0480703966462-0.298881855055-0.1987838086020.09506495567170.2459054015610.3372885042760.0986785732468-1.17741112372-0.08959684027640.302970468844-0.1707896082390.1029915593170.9713249097750.1697079925440.466113997147-46.7467101516-42.1646984732-21.1017040471
235.82787940258-0.689540950973-1.832595242591.619600139740.2597526380012.838577274690.06590337163760.09554922340570.474713846628-0.004715956408820.343621625402-0.1039370041950.07774998514240.1080691375440.02747333133550.3067930006820.03132010209740.08127374980320.4828055606420.04105519212790.525712200754-4.51235107852-87.3772006493.01281065416
244.58738978911-0.9516528208870.6765060908023.0853111580.3810564327523.06693667874-0.131938817002-0.0429494523644-0.469764946411-0.510890216053-0.207628935392-0.2959638886110.1109608098660.1327747252980.08185830934680.13144400234-0.01255864549430.08225707465780.37823298422-0.04753864375330.271838558219-16.5301252605-84.0989986019-0.139901429276
255.71774091513-1.061042792640.07471482032684.454092661730.05282664416283.29952847904-0.01567096688710.810024121981-0.514627623617-0.9384868408650.2371316362110.03530827563950.143329760881-0.0433073463590.1791494654670.307163804550.01029873962820.04715176379840.358199564373-0.1166275778780.379798150199-13.3609738635-86.5985532108-7.92148300029
268.507736767993.83624475649-1.672388883143.644855780320.1614104770352.01346043663-0.2265298944040.720038421198-0.360531828879-0.3358387807520.218303896303-0.4156977300690.02352251608320.538960717712-0.1251010836280.215386984929-0.007466517653970.04083141163090.507121178896-0.03312086521710.504106385059-3.86816693649-84.331235055-5.4872061152
276.085272453661.68992816942-0.899699648161.030468308980.1205683388210.3714163911010.22501357699-0.834370484811-0.3090969591980.5177502938530.0849835061475-0.125955757710.1899428049070.09602240993450.2653502652970.265308245738-0.01858602496380.1430576966190.5471506484860.1314465807820.523844994328-16.5749894563-83.65788035136.13446217175
288.998581864363.45272128174-0.1252181092171.77115939078-0.4903741848720.412998246933-0.1299558911040.05434215142210.220328651127-0.138466548150.1379367183690.09551077081050.07619224919940.0704511266983-0.2285985520890.25932905295-0.01253515537080.09564753226930.429750745241-0.1014927968130.4149883375518.74548313567-76.3003654531-0.69360824063
293.50232232021-0.2260689453060.3363619297057.135584438233.899881917653.182488473730.0467421320982-0.4641890555780.5118465589980.1419906655160.216097963242-0.253036466503-0.2518162757860.094192306463-0.1671591806780.266712303052-0.008734992263470.1042160889160.477538679893-0.1140595874710.42272696665513.9322244415-56.41628967488.68750766456
303.499051151251.159357020691.317287779055.307452608283.265193924534.42433027126-0.15635025105-1.095221605180.557116245750.724748020683-0.0905997476763-0.459506067070.4258562099810.0435502706525-0.1822698557430.3771715643960.0238183217362-0.1112787688890.807697049412-0.06185919369040.53834349522116.5009473433-59.066539696217.0926466526
315.148021218860.2281090517510.5150818535227.379990780855.100705390184.175245020330.0952582925057-0.1557434523330.427760724628-0.220601619344-0.276458078647-0.129498031039-0.117714469443-0.475298165080.2140298676320.1935252775610.0610529948060.04251677813990.5161991103230.01485179143590.4652726913765.47020672554-69.254428938-1.36274978009
323.250163126670.1896798761220.4413401371624.772550565792.578696269263.836182995430.101721739733-0.6299325483150.7479302273350.4022674815640.321527309563-0.866066352069-0.01463731445970.173949968154-0.4950081483770.274706494155-0.03726043884960.03625175263970.629859842845-0.20221582610.66494329708820.2060800674-54.32934885411.7582130619
334.624748702290.9399624291184.74550484872.143110732771.54453807236.741860681-0.1033572575960.3076035603860.3783005480670.1157871917240.2497568759630.331003437486-0.5231528380460.734334613321-0.1540166814070.2248164248420.002694983127220.09009690606050.379044123038-0.01484328169350.362053060204-21.3280817748-60.663576959410.7001570253
341.69679266414-1.379102122160.1853364094873.268713721910.01250345030914.63057287273-0.06814027139780.1098508740140.00487062696960.1601995521190.04827090210030.160715764376-0.06639491316060.1229541847550.01011348281140.173483509801-0.06745620001810.1151041692950.3964716382150.009077812818820.352556180841-25.7133319588-72.90603638125.26319916502
353.28905788922-0.8355302046580.7268311585371.633631339340.3624426380631.43965430692-0.244180814019-0.325236216453-0.2064557429630.297594010791-0.0787516981510.04063136172820.245881058518-0.02976493490170.04294581746170.245864758009-0.05335740462190.1745245921760.5561193029180.03592666699710.430441686302-28.2739061319-72.230331052814.8191306693
365.10650297423-0.5693099490224.560258730492.77212684664-0.7478684360214.21011627527-0.000458351065181-0.3930039420850.1165185071520.154801082612-0.121591986891-0.147383316121-0.0662571657807-0.0185424196210.2871623966040.221074022009-0.03815874186170.05209590077570.5691859518130.01096916956920.430656828772-25.025490292-64.982037454713.4481734405
372.572664271790.6382155130311.010488212481.58836910859-0.04104625937050.620133620211-0.04973836745910.100509723417-0.125287006451-0.08786854176230.132209439883-0.0663602656444-0.0446408384220.0279082949302-0.2036851923320.212474000733-0.04109364672640.05295961208620.434975735769-0.05688974079440.309987872406-20.7098548061-72.79359160740.562912496686
382.427034784251.759499258860.4790927378551.485246723820.2506913302570.6944576816580.2997475041680.2010633925450.1605301674540.269899761009-0.230423775782-0.130725035581-0.389240808862-0.4790574838650.002902561391170.2856213458680.002880552988130.07116158574760.466622548428-0.04610435973850.362165088933-3.11164810173-50.270563021314.7416432589
393.404422834550.303386070117-0.9819484260651.732885017970.5527947995772.863414156220.192075474829-0.02709668283350.294033644283-0.375999357303-0.259753956756-0.765230588766-0.4766515458040.847945099534-0.355524950270.3196892233220.02590882229940.2112334305910.6062079048610.1051894579220.52628363684810.6229630768-51.7893216492.51936859767
403.73202272083-0.182433920919-2.256661760981.71142792097-0.2980554494245.366432551350.06429870459590.2422170131710.0945721802327-0.254856892963-0.295260037549-0.258261592654-0.2300120437710.04025315887580.1816991486350.2733845425070.0005921182772020.0689603512450.456895273338-0.009498059661510.3738587404650.611893543569-53.85859391072.93507471687
416.81253462361-1.24239876278-2.912544831184.061617647150.06823381318548.142297219610.5045045897830.8935442139891.35836735954-0.186512804787-0.109064709539-0.32599232961-0.746586626315-0.283567331271-0.2262089175230.482678511790.1104487858390.1257781728210.322600435088-0.01806835754180.5266785129320.884979685043-44.24419801872.57161297375
426.01417638601-0.998342709088-1.909403706723.80678913804-3.253123618194.603264629560.01748478646330.1870909104120.3202744234880.6407340670370.2218076340671.23089237962-0.806647554752-0.304988399316-0.3976625594420.301170390341-0.01530467576450.02849469434080.448190046266-0.04738993534650.55186803587-31.9933680507-80.0947140395-0.705433850101
430.957187912134-0.373067861343-0.1827027385380.9364525540760.3585691599350.367308456894-0.113873872394-0.200687037770.1499932096070.06333800306730.03644320018260.1480046140010.144712021670.2747735458-0.3746593066250.822342040929-0.2613354923050.5313786944551.144649742070.04841615981450.955891154092-31.5926895875-88.15924215758.4194888157
442.845500692794.16619600738-1.054737377448.51711936151-4.099725015289.49176475908-0.7962048083160.336482628007-0.189051208128-1.404290119240.0847869435644-0.6177554074940.9484705476091.013175065340.8433257135110.80694792465-0.1388230361670.1260590187590.605998265560.02893619914610.4065537613-1.13803400829-1.97966821597-45.0132429186
452.48371029486-0.9646288193511.387925764712.936685252852.387178451184.119162831510.7844019563160.128208851711.40948924939-0.680264590738-0.688087976879-0.94018015474-1.750466792790.492755639439-0.05163375401571.01066633422-0.1905811848320.01208038310070.6173311628680.1042692309490.610484194433-12.09990923724.49205093359-43.7173544454
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'P' and (resid 2 through 7 )PA2 - 71 - 6
22chain 'P' and (resid 8 through 16 )PA8 - 167 - 15
33chain 'B' and (resid 1 through 25 )BB1 - 251 - 25
44chain 'B' and (resid 26 through 32 )BB26 - 3226 - 37
55chain 'B' and (resid 33 through 48 )BB33 - 4838 - 53
66chain 'B' and (resid 49 through 69 )BB49 - 6954 - 74
77chain 'B' and (resid 70 through 101 )BB70 - 10175 - 106
88chain 'B' and (resid 102 through 113 )BB102 - 113107 - 118
99chain 'B' and (resid 114 through 128 )BB114 - 128119 - 133
1010chain 'B' and (resid 129 through 150 )BB129 - 150134 - 155
1111chain 'B' and (resid 151 through 163 )BB151 - 163156 - 168
1212chain 'B' and (resid 164 through 213 )BB164 - 213169 - 218
1313chain 'A' and (resid 3 through 111 )AC3 - 1111 - 117
1414chain 'A' and (resid 112 through 215 )AC112 - 215118 - 221
1515chain 'D' and (resid 1 through 32 )DD1 - 321 - 37
1616chain 'D' and (resid 33 through 83 )DD33 - 8338 - 88
1717chain 'D' and (resid 84 through 163 )DD84 - 16389 - 168
1818chain 'D' and (resid 164 through 213 )DD164 - 213169 - 218
1919chain 'C' and (resid 3 through 44 )CE3 - 441 - 42
2020chain 'C' and (resid 45 through 111 )CE45 - 11143 - 117
2121chain 'C' and (resid 112 through 157 )CE112 - 157118 - 163
2222chain 'C' and (resid 158 through 215 )CE158 - 215164 - 221
2323chain 'F' and (resid 1 through 25 )FF1 - 251 - 25
2424chain 'F' and (resid 26 through 48 )FF26 - 4826 - 53
2525chain 'F' and (resid 49 through 69 )FF49 - 6954 - 74
2626chain 'F' and (resid 70 through 83 )FF70 - 8375 - 88
2727chain 'F' and (resid 84 through 101 )FF84 - 10189 - 106
2828chain 'F' and (resid 102 through 113 )FF102 - 113107 - 118
2929chain 'F' and (resid 114 through 150 )FF114 - 150119 - 155
3030chain 'F' and (resid 151 through 163 )FF151 - 163156 - 168
3131chain 'F' and (resid 164 through 174 )FF164 - 174169 - 179
3232chain 'F' and (resid 175 through 213 )FF175 - 213180 - 218
3333chain 'E' and (resid 3 through 24 )EG3 - 241 - 22
3434chain 'E' and (resid 25 through 59 )EG25 - 5923 - 58
3535chain 'E' and (resid 60 through 72 )EG60 - 7259 - 71
3636chain 'E' and (resid 73 through 87 )EG73 - 8772 - 89
3737chain 'E' and (resid 88 through 111 )EG88 - 11190 - 117
3838chain 'E' and (resid 112 through 124 )EG112 - 124118 - 130
3939chain 'E' and (resid 125 through 145 )EG125 - 145131 - 151
4040chain 'E' and (resid 146 through 203 )EG146 - 203152 - 209
4141chain 'E' and (resid 204 through 214 )EG204 - 214210 - 220
4242chain 'R' and (resid 2 through 10 )RH2 - 101 - 9
4343chain 'R' and (resid 11 through 17 )RH11 - 1710 - 16
4444chain 'Q' and (resid 2 through 7 )QI2 - 71 - 6
4545chain 'Q' and (resid 8 through 14 )QI8 - 147 - 13

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