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- PDB-9cmc: Crystal structure of the peanut allergen Ara h 2 with two human d... -

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Basic information

Entry
Database: PDB / ID: 9cmc
TitleCrystal structure of the peanut allergen Ara h 2 with two human derived Fab antibodies 22S1 and 23P34
Components
  • Ara h 2 allergen
  • Fab 22S1 heavy chain
  • Fab 22S1 light chain
  • Fab 23P34 heavy chain
  • Fab 23P34 light chain
KeywordsALLERGEN / allergy / antibody complex / peanut
Function / homologyNapin/ 2S seed storage protein/Conglutin / Protease inhibitor/seed storage/LTP family / Plant lipid transfer protein / seed storage protein / trypsin-alpha amylase inhibitor domain family / Bifunctional inhibitor/plant lipid transfer protein/seed storage helical domain / Bifunctional inhibitor/plant lipid transfer protein/seed storage helical domain superfamily / nutrient reservoir activity / metal ion binding / Ara h 2 allergen
Function and homology information
Biological speciesHomo sapiens (human)
Arachis hypogaea (peanut)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.95 Å
AuthorsPedersen, L.C. / Mueller, G.A. / Min, J.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS)ZIC ES102645 United States
National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS)ZIA ES102906 United States
CitationJournal: Sci Transl Med / Year: 2025
Title: Germline-encoded recognition of peanut underlies development of convergent antibodies in humans.
Authors: Marini-Rapoport, O. / Andrieux, L. / Keswani, T. / Zong, G. / Duchen, D. / Yaari, G. / Min, J. / Lytle, I.R. / Rosenberg, A.F. / Fucile, C. / Kobie, J.J. / Piepenbrink, M.S. / Sun, T. / ...Authors: Marini-Rapoport, O. / Andrieux, L. / Keswani, T. / Zong, G. / Duchen, D. / Yaari, G. / Min, J. / Lytle, I.R. / Rosenberg, A.F. / Fucile, C. / Kobie, J.J. / Piepenbrink, M.S. / Sun, T. / Martin, V.M. / Yuan, Q. / Shreffler, W.G. / Seppo, A.E. / Jarvinen, K.M. / Loeffler, J.R. / Ward, A.B. / Kleinstein, S.H. / Pedersen, L.C. / Fernandez-Quintero, M.L. / Mueller, G.A. / Patil, S.U.
History
DepositionJul 14, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 11, 2025Provider: repository / Type: Initial release
Revision 1.1Jun 25, 2025Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Fab 23P34 heavy chain
B: Fab 23P34 light chain
C: Fab 22S1 heavy chain
D: Fab 22S1 light chain
E: Ara h 2 allergen
F: Fab 23P34 heavy chain
G: Fab 23P34 light chain
H: Fab 22S1 heavy chain
I: Fab 22S1 light chain
J: Ara h 2 allergen
K: Fab 23P34 heavy chain
L: Fab 23P34 light chain
M: Fab 22S1 heavy chain
N: Fab 22S1 light chain
O: Ara h 2 allergen
P: Fab 23P34 heavy chain
Q: Fab 23P34 light chain
R: Fab 22S1 heavy chain
V: Fab 22S1 light chain
T: Ara h 2 allergen


Theoretical massNumber of molelcules
Total (without water)449,05520
Polymers449,05520
Non-polymers00
Water41423
1
A: Fab 23P34 heavy chain
B: Fab 23P34 light chain
C: Fab 22S1 heavy chain
D: Fab 22S1 light chain
E: Ara h 2 allergen


Theoretical massNumber of molelcules
Total (without water)112,2645
Polymers112,2645
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
F: Fab 23P34 heavy chain
G: Fab 23P34 light chain
H: Fab 22S1 heavy chain
I: Fab 22S1 light chain
J: Ara h 2 allergen


Theoretical massNumber of molelcules
Total (without water)112,2645
Polymers112,2645
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
K: Fab 23P34 heavy chain
L: Fab 23P34 light chain
M: Fab 22S1 heavy chain
N: Fab 22S1 light chain
O: Ara h 2 allergen


Theoretical massNumber of molelcules
Total (without water)112,2645
Polymers112,2645
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
P: Fab 23P34 heavy chain
Q: Fab 23P34 light chain
R: Fab 22S1 heavy chain
V: Fab 22S1 light chain
T: Ara h 2 allergen


Theoretical massNumber of molelcules
Total (without water)112,2645
Polymers112,2645
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)90.906, 165.009, 164.642
Angle α, β, γ (deg.)90.000, 105.930, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z

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Components

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Antibody , 4 types, 16 molecules AFKPBGLQCHMRDINV

#1: Antibody
Fab 23P34 heavy chain


Mass: 24353.207 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)
#2: Antibody
Fab 23P34 light chain


Mass: 23799.596 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)
#3: Antibody
Fab 22S1 heavy chain


Mass: 24291.121 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)
#4: Antibody
Fab 22S1 light chain


Mass: 23401.975 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)

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Protein / Non-polymers , 2 types, 27 molecules EJOT

#5: Protein
Ara h 2 allergen


Mass: 16417.912 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arachis hypogaea (peanut) / Gene: Ara h 2, Ahy_A08g040012 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A445BYI5
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 23 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.64 Å3/Da / Density % sol: 53.48 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop
Details: 0.1M BisTRisPropane pH 7.5, 0.2M potassium sodium tartrate tetrahydrate, 20% PEG3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 15, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.95→50 Å / Num. obs: 97947 / % possible obs: 99.3 % / Redundancy: 6.6 % / Biso Wilson estimate: 75.35 Å2 / CC1/2: 0.992 / Rmerge(I) obs: 0.1 / Rpim(I) all: 0.042 / Rrim(I) all: 0.109 / Net I/σ(I): 8.4
Reflection shellResolution: 2.95→3 Å / Rmerge(I) obs: 1.095 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4880 / CC1/2: 0.752 / Rpim(I) all: 0.448 / Rrim(I) all: 1.185

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.95→49.53 Å / SU ML: 0.3963 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 27.0893
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2531 1985 2.05 %
Rwork0.2134 94978 -
obs0.2142 96963 98.85 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 85 Å2
Refinement stepCycle: LAST / Resolution: 2.95→49.53 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25607 0 0 23 25630
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007126181
X-RAY DIFFRACTIONf_angle_d1.082135748
X-RAY DIFFRACTIONf_chiral_restr0.06154094
X-RAY DIFFRACTIONf_plane_restr0.00824671
X-RAY DIFFRACTIONf_dihedral_angle_d13.61058919
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.95-3.020.29331400.28646683X-RAY DIFFRACTION98.47
3.02-3.110.33921410.2826764X-RAY DIFFRACTION98.5
3.11-3.20.32791420.27946718X-RAY DIFFRACTION98.68
3.2-3.30.35391410.27976760X-RAY DIFFRACTION98.76
3.3-3.420.27891430.25346761X-RAY DIFFRACTION98.59
3.42-3.550.30491410.23896757X-RAY DIFFRACTION99.08
3.55-3.720.29581460.2326691X-RAY DIFFRACTION97.67
3.72-3.910.24121360.22936794X-RAY DIFFRACTION98.72
3.91-4.160.23661430.19726834X-RAY DIFFRACTION99.66
4.16-4.480.21171430.1796834X-RAY DIFFRACTION99.66
4.48-4.930.22691420.17126813X-RAY DIFFRACTION99.3
4.93-5.640.24681440.1876864X-RAY DIFFRACTION99.62
5.64-7.10.22861380.22586818X-RAY DIFFRACTION98.71
7.1-49.530.23041450.19846887X-RAY DIFFRACTION98.46
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.0108140719565-0.294884428291-0.04472767590484.82905710511.002902545751.91761743805-0.1353250394450.0262279989691-1.231983016820.568621502393-0.8509772792310.4876721837560.6202373895540.1920375908170.6537260957580.7984166117750.03467570276460.3142420677451.44417167516-0.6135184807121.68855398687-18.269974649715.022926620157.5347535023
29.253554899210.621640395773-0.3480269509983.59244562662-2.477049540951.695090725670.251201505672-0.404045862029-0.35985291138-0.1394515954940.162816827963-0.9416490292380.1549739321570.86200718288-0.3980667593760.5493614313520.192768427895-0.09414153221281.41552370292-0.5759176002211.19446197401-25.748414105918.064481184366.2315135683
33.90490686635-3.58571940413-3.022020883232.99322928042.691165513584.874431855190.28398084808-0.09964865837640.478196282618-0.3448587165160.644006127408-0.6996749405880.1360343720921.07136543205-1.000401063020.6555007517430.1706821464910.02997823027221.26304399312-0.5066807033841.0309658653-27.13539375419.860682747158.4906335585
45.53505746745-0.5479828679761.451848325783.655738926542.42283309874.153858515970.3169903922110.8577962229140.428936439506-0.3318445596650.0938008945921-0.354077069752-0.2372609744261.13239373577-0.3424183281330.4926258759620.02925521618040.07819501245760.802763276169-0.2174630968290.700972835342-44.551961305229.622922939557.279613182
56.83267372744-6.08135444255-7.752139489467.330956285615.95376727249.260263371130.9294641495531.681924393941.25621845232-1.89704512750.202262945685-1.931222804460.7059492160421.49684839649-1.545809887711.13303305650.07533096182610.2663791630221.97742569532-0.5026450649931.10744664812-29.198902040931.882177320953.4011193122
62.69736751836-1.25643678534-2.770070172064.672530723830.7264197699713.038788759410.264066107091-0.5524876776231.96007669127-0.875439106681-0.408542920537-1.65438483709-1.643140131880.921165174092-0.9403565872040.845203300402-0.2086269921350.0330668713860.7875670181-0.01721113303291.23993274865-37.750387014139.269787505962.2770270394
74.152382721283.17823462597-1.155474564493.33237931261-3.31021871337.27691299280.4745116616861.15107684911-0.442942299372-0.2099270545991.27719616688-1.11009330486-0.851194483292-0.755413549558-0.9844899726220.7201276761490.1080755841460.2104506126540.940502253533-0.09639462443970.745149530573-47.224430503534.702833836458.7092090001
83.74491901287-0.794992194674-1.568699525140.2219423276050.7558633121433.90033495884-0.1508021012220.148977968077-0.106609782010.174726901421-0.900829718368-0.05004293687140.0826899508912.107776163390.03475161534170.971480854139-0.5100703398541.433944369161.707414323920.1791361947961.41485479524-37.227442830842.875835168848.7550296808
94.85089183754-0.3809882426793.066357268696.36831719061.405998802384.27552574347-0.4644283138861.09228802982-0.0595485913089-1.350815764861.05034506869-0.9483271918230.438571658862.39642860537-0.4414355222960.3687354105570.142045285795-0.006427842711861.33260139325-0.362903087750.856537436947-39.558510920424.46682702558.0530810041
100.5948850503720.377456952989-0.5581758194380.235443086342-0.3514433382990.524009805692-0.3963156356542.095038547630.920628650654-2.590622481820.157359499437-1.05702229368-0.4495541530473.05452158057-0.05170808746961.3803561521-0.0922139842950.286394701641.314592408430.2940713722090.896314816028-40.015090955934.86094323643.1101419539
113.267249519360.4974697858541.650667974132.115431133551.654551614387.33404047008-0.0488990015060.613491312759-0.258601865615-0.1713133257080.04441778446970.0359836221754-0.3955474045890.283228121554-0.008892179705380.4207214483230.0438414726771-0.0403624090090.5298747284120.009435226438360.50850813735-23.822677362534.4960586653107.881931964
121.230193531220.6039825922170.9508563531441.714008262780.06581395697383.46631541622-0.1247095214470.145303166574-0.22571138328-0.0836264637764-0.0561671212033-0.15106443702-0.3834072919980.3687974079720.2213353674280.2564413188240.01405571149530.003221171313310.5365797797480.006840333865570.611194946349-17.69080224728.0535255487122.883347923
131.82330461847-0.01951107969320.5903175921484.80267709498-1.036410862093.58247553578-0.0390732005122-0.0696962293301-0.669769772849-0.2124309669930.0423424120578-0.280370406670.6417614759540.927667087470.02359566517690.441503984780.1322985494090.0385735585120.8751890853350.1026506568820.742295717039-5.1457737594119.8117126804138.345878996
142.90019756582-1.0906386330.3551935965584.00778363846-0.2617218981455.39342955530.256488164454-0.0258685849208-0.574665237399-0.0806398584548-0.02095193287130.5598099494460.424324913757-0.468649573999-0.2739474443950.453035587498-0.089450762194-0.1000000929140.536275715242-0.06289199611020.726816999527-36.8127622215.4410094352115.41284812
152.20853812703-0.3080338205450.7901573975665.4807810632-2.194481820145.424927887870.6013887506030.169862595738-0.684259731794-0.713782799098-0.216854604220.5684749302140.484154552564-0.231418791504-0.2401187057590.3569662557980.00458842652983-0.09853451895230.568249913795-0.05682454845310.59663545021-33.377273654417.8815144988116.522435433
160.52411810373-0.7623207329871.018564212691.29779422775-1.886881359952.764506899290.5907581324170.109405471357-0.190604425849-0.731845283790.5407672074510.849167689573-0.495531559107-0.426330358754-1.001483866681.088151216830.15395410265-0.3364975374560.492011591156-0.02311948229970.872558137459-27.02149463927.23058923915134.541967468
174.665898261720.080694978621.637580087274.986026517421.688769265456.17127833746-0.139797258663-0.41149838659-0.344992988737-0.3485000849010.149787803020.167480428201-0.1134732798780.314190207001-0.01315416862910.589980772286-0.104988769601-0.1169573767570.5584662823040.1168616457030.580906984978-17.268315976820.8392413644147.26246249
181.644005889581.282237513120.6305456698976.784193429892.909314621247.547924743540.164066114417-0.337956653404-0.1914758682110.131356842744-0.1797271824750.00612785671608-0.157235405369-0.0903349204579-0.03319351495770.2897677332120.00783333401035-0.07054231823530.5800844750830.1621119974020.608459232977-20.26959112121.6198425247148.956439643
191.9449762312-0.36587811642-0.3754326472821.647748511190.6327996862730.3362282205580.26603806998-0.305778808927-1.63764537537-0.412757210578-0.8913473625080.2907511356430.159413706641-0.9266014805790.5668918166180.406357187688-0.0141164609994-0.2733989235541.50370983737-0.2060251356671.50206129741-53.758211854919.787025112787.0999432157
206.398378667992.70192341743-1.672774681968.18109771404-3.820330656731.988111047440.09244762501920.8466518291470.4083530067690.283568495853-0.1957197542860.334099743006-0.435961599507-0.641125816471-0.04053846174650.6670533668870.0378179071425-0.1840789505790.954122596184-0.07178920973510.751611566761-44.73003021132.425697862381.2559905218
216.379264562832.18900774292-3.174744559218.81458102741-5.280245824953.982960741240.660208499161-0.4658571950630.222354261702-0.0918878122011-0.221230856181-0.115622486218-0.171875080688-1.22735074979-0.4323807131060.7915368084480.253647047776-0.08495576487041.15714686307-0.2060067527750.964955365723-52.034972302928.664028564691.8615347092
222.10034127484-0.850241197035-0.4759902400230.974828783775-2.094477028349.704201901980.4631606034470.03564036879-0.657522060293-0.4923325752320.654392547288-0.1892489678730.927069250181-0.660343889866-0.5820117876760.6593943202850.0761870224602-0.2419843559420.770414251256-0.185018770910.820810944603-43.008674138720.445653098886.8180280676
232.67882062604-0.748912588453-2.844049922632.38347721532-1.308520096662.020624558511.446922517020.6882345486760.526151674799-0.0386049188182-0.266493096207-0.557606348512-0.1509727079551.85307297028-0.2324370900020.5600558356540.0337977830217-0.2439903739941.15103400402-0.4216749255870.910169431701-33.927336948528.591123722383.3092555506
247.67167541928-3.569763606110.05327067991432.105283362491.778755166817.99653909573-0.0767574051881-0.4827759562970.7412724169150.592379333707-0.036951890677-0.988633078155-1.61909528821.10687818974-0.6950345305420.9686261004010.150095348722-0.1606393506260.865721169786-0.2127084649670.76730435245-43.142584530232.718133097893.6553236553
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731.893276208570.853255882669-1.148861182954.13704001444-0.3190103418116.30842409826-0.323570358650.320560862873-0.432980221460.35379294406-0.345865073244-0.2607477365330.858031534995-0.9729239568230.2857243006730.80407676517-0.01449630692190.04066153865340.604378840462-0.1604837360070.4708747797559.1180640968361.061251504938.0523947935
743.44031107257-1.69571364617-2.341293454965.504920745153.792403318817.98269900693-0.4060488678040.787090073294-0.662219280555-0.254062857238-0.6826753271080.7169597316411.24027562282-2.746851565610.8194767294421.00789560655-0.4941663466190.006413646515191.68700401234-0.1783670276960.721683759288-9.5175323677558.094003795166.7568067122
751.425700808131.499225089850.1268438175462.40494121305-1.361409203044.90902711445-0.303050451930.833651987528-0.0215148190532-0.628584241878-0.01212410218041.453448108880.493493475391-3.712263956240.3382134234540.9613391818290.111534796092-0.1027249480652.23446388591-0.1786086222850.681424127024-11.416758598867.156060346863.2180183306
763.974464596631.53928808695-2.656820163894.06071222314-0.9090545917947.43458137428-0.2865581994330.1961872304590.0825148386583-0.7891724473610.321449827051-0.7440119672790.978929029652-2.78566556380.324272247371.02419027523-0.157199496591-0.06526732024641.28971685863-0.1601013370640.509095928562-4.5499945086263.784432013464.4409447184
771.255395026481.724796408091.89630168042.350034319182.673914144964.28648426390.05198494461781.051040354260.626354150926-0.5935595416280.589674581773-0.163720924729-0.11292822586-2.59210673665-0.4094338838161.115145782180.0622926965579-0.07356457170562.54049596548-0.1337377362490.864836456101-18.484976730266.269897805468.2155402842
784.34665300768-4.2261076369-1.067719980939.933540423390.6943565119090.3454799536150.62275698616-0.274778593362-0.0899293988743-1.03324379105-0.7919824784830.894708018172-2.03619782450.287936499660.4059388558061.506631504250.246789865276-0.07425997442380.401157269414-0.09166700113490.68599878923716.863616742278.742427058249.840413056
792.94381399468-0.338587693767-1.17172993941.2038947761.309300649345.43110557655-0.05282672925890.3622950842450.2380587557580.16200956993-0.135986478088-0.192064618134-0.810463289785-0.05980614538790.2183450534580.9310878602130.131597820785-0.1152219043130.4035058341880.01940967034720.45814157758616.023160343977.002477861740.8053360308
800.02905521900180.218517224490.05530875725110.7501872450170.2233976527640.06671719997820.0347260005771-0.136890674602-0.1351621460191.29869477086-0.294407875113-0.414466205946-0.788962061656-1.63720233180.3060249860641.654580844040.429160061703-0.09233930734890.784642836847-0.1420835178740.5883041657965.4318115338883.736696634560.9789450511
813.45228497855-1.956181277190.04081997941652.19318235309-2.913526715998.43449935033-0.0322152756586-0.339318486802-0.3205968267-0.7291943723060.2742658911290.676962695479-0.197409483327-1.83510666614-0.1330813760520.892221846152-0.1847041552950.003231110754351.45118858528-0.1838331482830.506285715871-7.2687164943862.934085817876.9104215093
822.697517809350.249818934441-0.6854671422154.26614091697-5.33290072636.62733897611-0.5371534167780.206917688422-0.112360029883-0.8940643654490.158570587829-0.6527922394910.547613946849-1.358620201270.2906234248940.8636849518930.0355180587375-0.009164103663220.627627165071-0.176528515660.5325601637432.940331489971.024202475371.9226631565
832.65320319933-0.7680970520290.2073897442055.60950795236-3.236220087529.28241888320.04351362518790.671607854728-0.0573450855368-0.985542155542-0.1214457947960.1994590765360.0301852937324-1.1315522322-0.0541110261740.8632868627180.105377446377-0.1224915848690.936814720034-0.2667684640950.5599040346743.1611739577370.955628111167.8028806216
845.529668326981.86871048877-2.789093766712.26600173755-4.400463592679.99132876922-0.1383921303020.0282749518079-0.476478373724-0.0777831058088-0.347355271761-0.2942627021630.27849145171-0.9124803236920.4836192659620.6627064717380.03269471985640.03444603638450.592875197027-0.1727464053750.465058510982.0025573723866.694863634579.9120143973
855.128499656574.911675594025.105931772579.472928915734.673083848415.08638657964-0.203083241861.669768681480.734631944497-1.00854266408-0.241159431932-1.27148772937-2.198251575922.300254857380.6104240968851.20673661415-0.3850200947030.05928162805771.075239737140.1208424791310.96499333788233.738637645979.785610967515.8068246889
867.40777077253-0.757788531689-1.735813773511.97085939155-0.5950773074497.435361395280.431398453560.856957129483-0.2976730515880.167280122168-0.974507165290.04309583569150.6208845678740.6982557927240.5823754759580.8207364610320.116658891270.1384207293671.01919987036-0.1364322412310.72769491806728.576274928962.44172648728.45310709548
878.91528703198-1.80643040916-0.2675313017955.33778899561-0.0670832070713.652214081030.176690379231-0.424497271093-0.12662709579-0.00743154863831-0.572335545144-0.8726707538910.2041670291252.262318882380.3866047156461.062453833760.103644852583-0.06928668708271.367585289840.1626737928610.67904893983134.827731615969.109846690518.7074955666
888.50540146961-1.72224683405-0.249551515955.005146532581.105902658539.00008671174-0.2770747924640.7430644569970.503640646592-0.5387633635990.01078751748140.1639927359220.1312829461130.8213209279720.4560249201680.757794622773-0.11283389829-0.1139181085040.7481736967360.04794792880750.55822290630623.859871109974.111576143613.1257962223
894.9585862704-1.33105203903-3.327991358034.46996889753.272780856153.56451499391-0.2675751993450.703791250785-0.6316093342030.370489049457-0.5792630990630.6059980593511.31585519728-1.117803974930.8241397412940.71210536097-0.1390991196840.1274379237110.940709015908-0.148402449930.60890387556520.009057862863.439253406413.5293473119
908.61446974874-0.730705356483-7.428140574225.616207578323.904887091228.32500641594-0.4118859508670.2491079012880.0110747943071-1.00455585450.6024808029070.42450045459-0.569799883457-0.770637354602-0.3185038345280.684933871444-0.05104055035490.0236841832750.948850404513-0.06062848893880.36942901904220.677002215771.887765274122.2013454868
914.80549070409-0.04675868368981.63490442484.65540058852-1.230631343018.426135370590.0138185819854-0.562469559853-0.3706448400420.003045474446840.2917701793040.539873211163-0.164021372252-0.435494167259-0.3029674761940.4590402104930.0947801576078-0.006542731865810.6629419227530.1703796600990.53003773504823.5849943174-9.898431565218.41286492027
922.388419879960.6879446544911.57067403140.765259211358-1.138138120625.716594135140.6415853082950.280623460248-1.03943212127-1.80071528955-0.3857184159120.8719426826460.330613303874-0.678716185658-0.5435100650121.341196235820.0922376777437-0.3940318456140.7695807146920.05767193419910.93715391014117.9156895482-14.4996036611-24.9801427858
934.647494302870.8722367021111.254952832291.831778768313.017843572795.758153831010.6877816313290.165727067334-1.25268405466-1.25936944040.1315796883451.33959191641.46518536435-1.05166909646-0.6299469585551.623833398660.00315628419234-0.5771131859210.8893536897670.07151537278181.484241530916.2376976727-21.4660623184-24.1668613748
942.9646318343.141238258051.410790056349.418747422411.079726530675.251663734980.313738813950.144770414962-0.233475923227-2.09554343169-1.256087798231.09127381536-0.1611847159110.1371145786460.9346303014260.8681098526820.250345659766-0.3186188718570.859426863522-0.1683161813820.76778424445443.3873803502-24.5189439319-3.65529440972
955.38693884024-1.420406939580.6154661221813.68285226581-0.9144213991726.375328984840.443913324330.0726095837125-1.11532151378-0.3934936672320.06870034778380.1867803814140.9058568090920.497945517778-0.457079774270.7248940525340.192430440152-0.1072822083990.5530565135480.002252607801390.58174343171439.5841454843-24.03515467894.01579984202
961.196306784160.3789597220730.09073537009660.221155397134-0.4544377707541.394287017610.9002091796240.685142361301-0.176413467079-1.98693614332-0.7243551559890.4584480515471.399545769730.94186194519-0.2483767836142.222278896220.535035515686-0.3659121867771.22640546317-0.01676156570571.0112997890732.2157267984-17.6104411668-29.8952049509
974.725401655590.638621549728-1.72562541351.55064313001-3.453345600528.02989517393-0.0886622399940.6552382478490.004453101029180.2320084725820.1462451032960.1248913353130.199641849107-1.140975816030.03987259489160.800028386108-0.04577730866310.1449175884220.42062192232-0.0369320786030.49764641796719.6563784542-20.692189140854.3683240083
986.04385603911-0.09428126788630.8937082860150.796540589116-2.364297952687.17441863181-0.2713499463440.866927350098-0.4742093979030.428917395421-0.4315949131150.0405105032341.040575277631.09575725440.5364557152220.916004546561-0.07430025561910.1294947992470.3726563434380.136665001930.47342977576330.6183389961-23.686359372152.762897995
997.92208096852-1.94713351195.378896282424.84414857547-1.771261389363.681898027840.1541430291160.258455554078-0.8605931881270.04190560758080.1141460351610.08822746450411.50199894197-0.013865105552-0.2578529704050.853167151923-0.07101922042890.172830615680.513280887234-0.06042250830950.46867366993423.7355635205-27.43719813952.8538685628
1005.848297210431.38489022767-3.205358484433.306487987471.034287858154.8297353444-0.1476942866260.307418475850.358994943538-0.0396897641134-0.0598587598263-0.12132525060.53602335407-0.2735445510230.1999995227040.5918073614020.021834853110.0242370847330.3665948063120.0236170853180.39135589707823.7139047688-18.640112372257.0462106544
1013.6233996811-0.601253099299-0.5131780026987.360363107421.357019787714.860358344020.1342168786240.08592246156110.38583192655-0.452276078279-0.8169369715690.332451693943-0.725873178241-1.84303945820.5714530204880.6502181294040.183141756965-0.09518785664450.917656934594-0.1094714732050.4928705730056.7273379163-12.948641142383.4933273268
1021.790969341341.15769347331-0.9768807808030.969584661118-1.395139037173.278144209890.1318426467080.6532038250061.191288985980.2167413560340.163779036531-0.715609632611-0.49450663928-1.51593223089-0.1574145690530.841438166940.493786060091-0.2639383947211.42746436886-0.4572179691591.05514021089-1.74853615776-4.4627950416288.9162327329
1032.77825341752.236145274651.473742312755.3773783115-0.02911943356141.38538715295-0.6573089820210.0007783555435310.318395682675-0.767126429097-0.04451135263251.65964956689-1.088117867860.317048325870.8246443783420.6439862549060.361552897488-0.0465169099241.52857006243-0.5265965873271.03554106659-2.45660515182-14.243127519684.9061047979
1042.02213459983-0.2410419055550.4880392583370.2873948419540.1374150323484.75534882589-0.143917617683-0.04507604823380.2445865106040.210153333088-0.2512552492-0.118718853976-0.8062409205420.4868431496490.2509508167820.892593373163-0.0102978898424-0.02890322192430.3926924668110.140573057740.59732761998334.9480766127-3.6811006184861.7048110804
1051.79624445203-0.6634593792240.5287770913630.6141963150840.1581066108794.152123651580.1740343968540.2271971481440.2066965241580.0186969132913-0.255639113779-0.0671601345063-0.710412725757-0.2423845968390.2374925262330.8543360781160.0459928821725-0.004011814923170.3321284883650.1543726172050.53250093696831.6740759198-6.3364722025362.7971450653
1060.05036974896480.0571204056256-0.262105026961-0.00875864134853-0.1338388436940.9529216261510.347878177409-0.03777484172470.1300187626370.630422418362-0.330438461732-0.216462332302-1.14408911804-0.0994126984495-0.1555931054562.112829785280.193550753427-0.0889936306486-0.7974546265480.1925728451840.56900014221324.68397968773.3626441970880.9018534675
1073.25652209246-1.530417965730.8621482261280.873747994477-1.451552759867.887731620370.576626819386-0.624064965138-0.1046160862840.944963556608-0.583510308293-0.0432358096313-0.393918239777-1.401462776280.1536344296250.6775373711190.01266308548220.01437728120081.0939105921-0.2014018076490.4669716479548.04804923043-14.977943054196.0851010202
1084.408392873071.54494522052-1.695151584445.23380826276-4.611482788574.10236856452-0.664023729260.03180976899090.0839936259071-0.1003705114530.199275320827-0.775725987878-0.821512494113-0.5915403621570.4290213221460.903266007481-0.0351444478388-0.003786228426520.442742291747-0.06597179378260.44327858832319.6688433892-8.8324286148491.2967723536
1092.531163402461.111725250651.230559016743.5457541569-0.4319174538027.903769217330.4271983517730.0536803573418-0.0191128416399-0.0371706418552-0.121892210399-0.3986725206450.981684777381-0.03254799534420.2562319509470.6908065479960.0138850095822-0.1389321692540.645345705807-0.02469325012430.71752975813221.9382757563-17.639395602793.9117207676
1101.451160315321.668626196210.7476546324547.49833445469-4.09929330544.772452708050.2930230052510.2849242712380.973544857335-0.892645425975-0.4529171970850.544170887114-1.99961123872-1.263698047580.365167567891.396433052430.169009509712-0.1970392979450.5241766647290.03640370296690.80276498949817.7416028760.8665350126279.5609469371
1113.227690540911.351861282770.724666014556.06782099638-0.6208653014998.281189240950.215868853651-0.316721946565-0.2251231478080.719179176282-0.520089900703-0.452743342379-0.338009841503-0.9077793798140.2195844261170.7074009480820.007901214248440.002709928197170.482937656447-0.02079689709110.50415833445517.5900107364-13.500659322199.2684316243
1126.85467364715-1.739557171780.2959412986126.112175974411.311564022293.197515559350.341139833710.9048277971970.394166068031-0.11819852492-0.732147641698-0.9626701235260.4731191596711.499892503620.4459618005420.7160957577720.1306679593810.1306223700681.23931099710.2578039600380.709275617448.8480759745-14.056650616334.6426456729
1131.40202445104-0.1779088648012.065650412240.9717335613762.162666265878.613909917080.2232717312890.4868056279190.1608158584080.00506470168803-0.247536116198-0.24624871359-0.1212475332480.256874846590.0388403178880.7057332836810.04444843604490.07913952600730.8028100975860.3004435529590.58692943769638.0432758433-12.817376255834.7280232275
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 3 through 25 )AA3 - 251 - 22
22chain 'A' and (resid 26 through 92 )AA26 - 9223 - 82
33chain 'A' and (resid 93 through 128 )AA93 - 12883 - 116
44chain 'B' and (resid 2 through 45 )BB2 - 451 - 43
55chain 'B' and (resid 46 through 52 )BB46 - 5244 - 50
66chain 'B' and (resid 53 through 75 )BB53 - 7551 - 65
77chain 'B' and (resid 76 through 91 )BB76 - 9166 - 79
88chain 'B' and (resid 92 through 99 )BB92 - 9980 - 87
99chain 'B' and (resid 100 through 121 )BB100 - 12188 - 104
1010chain 'B' and (resid 122 through 127 )BB122 - 127105 - 110
1111chain 'C' and (resid 1 through 91 )CC1 - 911 - 83
1212chain 'C' and (resid 92 through 160 )CC92 - 16084 - 147
1313chain 'C' and (resid 161 through 230 )CC161 - 230148 - 217
1414chain 'D' and (resid 1 through 91 )DD1 - 911 - 75
1515chain 'D' and (resid 92 through 122 )DD92 - 12276 - 102
1616chain 'D' and (resid 123 through 133 )DD123 - 133103 - 113
1717chain 'D' and (resid 134 through 170 )DD134 - 170114 - 150
1818chain 'D' and (resid 171 through 234 )DD171 - 234151 - 214
1919chain 'E' and (resid 36 through 42 )EE36 - 421 - 7
2020chain 'E' and (resid 43 through 85 )EE43 - 858 - 21
2121chain 'E' and (resid 86 through 101 )EE86 - 10122 - 37
2222chain 'E' and (resid 102 through 119 )EE102 - 11938 - 55
2323chain 'E' and (resid 120 through 134 )EE120 - 13456 - 70
2424chain 'E' and (resid 135 through 140 )EE135 - 14071 - 76
2525chain 'E' and (resid 141 through 151 )EE141 - 15177 - 87
2626chain 'F' and (resid 1 through 48 )FF1 - 481 - 43
2727chain 'F' and (resid 49 through 84 )FF49 - 8444 - 76
2828chain 'F' and (resid 85 through 149 )FF85 - 14977 - 128
2929chain 'F' and (resid 150 through 190 )FF150 - 190129 - 169
3030chain 'F' and (resid 191 through 228 )FF191 - 228170 - 207
3131chain 'G' and (resid 1 through 7 )GG1 - 71 - 7
3232chain 'G' and (resid 8 through 18 )GG8 - 188 - 18
3333chain 'G' and (resid 19 through 25 )GG19 - 2519 - 25
3434chain 'G' and (resid 26 through 38 )GG26 - 3826 - 37
3535chain 'G' and (resid 39 through 54 )GG39 - 5438 - 53
3636chain 'G' and (resid 55 through 75 )GG55 - 7554 - 66
3737chain 'G' and (resid 76 through 106 )GG76 - 10667 - 95
3838chain 'G' and (resid 107 through 121 )GG107 - 12196 - 105
3939chain 'G' and (resid 122 through 158 )GG122 - 158106 - 115
4040chain 'G' and (resid 159 through 183 )GG159 - 183116 - 125
4141chain 'G' and (resid 184 through 197 )GG184 - 197126 - 139
4242chain 'H' and (resid 1 through 18 )HH1 - 181 - 17
4343chain 'H' and (resid 19 through 67 )HH19 - 6718 - 60
4444chain 'H' and (resid 68 through 91 )HH68 - 9161 - 83
4545chain 'H' and (resid 92 through 150 )HH92 - 15084 - 136
4646chain 'H' and (resid 151 through 169 )HH151 - 169137 - 155
4747chain 'H' and (resid 170 through 209 )HH170 - 209156 - 195
4848chain 'H' and (resid 210 through 229 )HH210 - 229196 - 215
4949chain 'I' and (resid 1 through 18 )II1 - 181 - 18
5050chain 'I' and (resid 19 through 91 )II19 - 9119 - 75
5151chain 'I' and (resid 92 through 122 )II92 - 12276 - 102
5252chain 'I' and (resid 123 through 133 )II123 - 133103 - 113
5353chain 'I' and (resid 134 through 148 )II134 - 148114 - 128
5454chain 'I' and (resid 149 through 170 )II149 - 170129 - 150
5555chain 'I' and (resid 171 through 194 )II171 - 194151 - 174
5656chain 'I' and (resid 195 through 233 )II195 - 233175 - 213
5757chain 'J' and (resid 29 through 85 )JJ29 - 851 - 27
5858chain 'J' and (resid 86 through 101 )JJ86 - 10128 - 43
5959chain 'J' and (resid 102 through 134 )JJ102 - 13444 - 76
6060chain 'J' and (resid 135 through 151 )JJ135 - 15177 - 93
6161chain 'K' and (resid 1 through 91 )KK1 - 911 - 83
6262chain 'K' and (resid 92 through 228 )KK92 - 22884 - 212
6363chain 'L' and (resid 1 through 38 )LL1 - 381 - 37
6464chain 'L' and (resid 39 through 133 )LL39 - 13338 - 117
6565chain 'L' and (resid 134 through 148 )LL134 - 148118 - 132
6666chain 'L' and (resid 149 through 170 )LL149 - 170133 - 154
6767chain 'L' and (resid 171 through 183 )LL171 - 183155 - 167
6868chain 'L' and (resid 184 through 194 )LL184 - 194168 - 178
6969chain 'L' and (resid 195 through 218 )LL195 - 218179 - 202
7070chain 'L' and (resid 219 through 233 )LL219 - 233203 - 217
7171chain 'M' and (resid 1 through 18 )MM1 - 181 - 17
7272chain 'M' and (resid 19 through 91 )MM19 - 9118 - 83
7373chain 'M' and (resid 92 through 126 )MM92 - 12684 - 119
7474chain 'M' and (resid 127 through 149 )MM127 - 149120 - 136
7575chain 'M' and (resid 150 through 180 )MM150 - 180137 - 167
7676chain 'M' and (resid 181 through 200 )MM181 - 200168 - 187
7777chain 'M' and (resid 201 through 230 )MM201 - 230188 - 217
7878chain 'N' and (resid 1 through 18 )NN1 - 181 - 18
7979chain 'N' and (resid 19 through 122 )NN19 - 12219 - 102
8080chain 'N' and (resid 123 through 133 )NN123 - 133103 - 113
8181chain 'N' and (resid 134 through 148 )NN134 - 148114 - 128
8282chain 'N' and (resid 149 through 170 )NN149 - 170129 - 150
8383chain 'N' and (resid 171 through 194 )NN171 - 194151 - 174
8484chain 'N' and (resid 195 through 232 )NN195 - 232175 - 212
8585chain 'O' and (resid 32 through 42 )OO32 - 421 - 11
8686chain 'O' and (resid 43 through 85 )OO43 - 8512 - 25
8787chain 'O' and (resid 86 through 101 )OO86 - 10126 - 41
8888chain 'O' and (resid 102 through 119 )OO102 - 11942 - 59
8989chain 'O' and (resid 120 through 140 )OO120 - 14060 - 80
9090chain 'O' and (resid 141 through 152 )OO141 - 15281 - 92
9191chain 'P' and (resid 1 through 124 )PP1 - 1241 - 114
9292chain 'P' and (resid 125 through 160 )PP125 - 160115 - 144
9393chain 'P' and (resid 161 through 229 )PP161 - 229145 - 213
9494chain 'Q' and (resid 1 through 18 )QQ1 - 181 - 18
9595chain 'Q' and (resid 19 through 133 )QQ19 - 13319 - 117
9696chain 'Q' and (resid 134 through 233 )QQ134 - 233118 - 217
9797chain 'R' and (resid 1 through 49 )RR1 - 491 - 44
9898chain 'R' and (resid 50 through 67 )RR50 - 6745 - 60
9999chain 'R' and (resid 68 through 91 )RR68 - 9161 - 83
100100chain 'R' and (resid 92 through 126 )RR92 - 12684 - 119
101101chain 'R' and (resid 127 through 200 )RR127 - 200120 - 187
102102chain 'R' and (resid 201 through 215 )RR201 - 215188 - 202
103103chain 'R' and (resid 216 through 229 )RR216 - 229203 - 216
104104chain 'V' and (resid 1 through 91 )VS1 - 911 - 75
105105chain 'V' and (resid 92 through 122 )VS92 - 12276 - 102
106106chain 'V' and (resid 123 through 133 )VS123 - 133103 - 113
107107chain 'V' and (resid 134 through 148 )VS134 - 148114 - 128
108108chain 'V' and (resid 149 through 170 )VS149 - 170129 - 150
109109chain 'V' and (resid 171 through 183 )VS171 - 183151 - 163
110110chain 'V' and (resid 184 through 194 )VS184 - 194164 - 174
111111chain 'V' and (resid 195 through 233 )VS195 - 233175 - 213
112112chain 'T' and (resid 29 through 101 )TT29 - 1011 - 44
113113chain 'T' and (resid 102 through 152 )TT102 - 15245 - 95

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