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- PDB-8fym: Crystal structure of Fab235 in complex with MPER peptide -

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Basic information

Entry
Database: PDB / ID: 8fym
TitleCrystal structure of Fab235 in complex with MPER peptide
Components
  • ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
  • Fab235, H chain
  • Fab235, L chain
KeywordsIMMUNE SYSTEM / MPER / membrane proximal external region / Vaccucine / Fab
Function / homologyprop-2-enamide
Function and homology information
Biological speciesMus musculus (house mouse)
Human immunodeficiency virus 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.45 Å
AuthorsTan, K. / Kim, M. / Reinherz, E.L.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01 AI145509 United States
CitationJournal: Nat Commun / Year: 2023
Title: Inadequate structural constraint on Fab approach rather than paratope elicitation limits HIV-1 MPER vaccine utility.
Authors: Tan, K. / Chen, J. / Kaku, Y. / Wang, Y. / Donius, L. / Khan, R.A. / Li, X. / Richter, H. / Seaman, M.S. / Walz, T. / Hwang, W. / Reinherz, E.L. / Kim, M.
History
DepositionJan 26, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 11, 2023Provider: repository / Type: Initial release
Revision 1.1Feb 28, 2024Group: Source and taxonomy / Category: pdbx_entity_src_syn
Item: _pdbx_entity_src_syn.ncbi_taxonomy_id / _pdbx_entity_src_syn.organism_common_name / _pdbx_entity_src_syn.organism_scientific
Revision 1.2Mar 6, 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.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3Nov 6, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
L: Fab235, L chain
H: Fab235, H chain
P: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
A: Fab235, L chain
B: Fab235, H chain
C: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
D: Fab235, L chain
E: Fab235, H chain
F: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
G: Fab235, L chain
I: Fab235, H chain
J: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
hetero molecules


Theoretical massNumber of molelcules
Total (without water)205,27624
Polymers204,46112
Non-polymers81612
Water7,800433
1
L: Fab235, L chain
H: Fab235, H chain
P: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,2074
Polymers51,1153
Non-polymers921
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Fab235, L chain
B: Fab235, H chain
C: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,3706
Polymers51,1153
Non-polymers2553
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
D: Fab235, L chain
E: Fab235, H chain
F: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,2786
Polymers51,1153
Non-polymers1633
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
G: Fab235, L chain
I: Fab235, H chain
J: ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,4208
Polymers51,1153
Non-polymers3055
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)43.481, 108.300, 121.209
Angle α, β, γ (deg.)85.630, 82.950, 85.590
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z

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Components

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Protein/peptide , 1 types, 4 molecules PCFJ

#3: Protein/peptide
ALA-SER-LEU-TRP-ASN-TRP-PHE-ASN-ILE-THR-ASN-TRP-LEU-TRP-TYR-ILE-LYS-LYS-LYS


Mass: 2644.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Human immunodeficiency virus 1

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Antibody , 2 types, 8 molecules LADGHBEI

#1: Antibody
Fab235, L chain


Mass: 24203.967 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Cell (production host): 293-F cells / Production host: Homo sapiens (human)
#2: Antibody
Fab235, H chain


Mass: 24267.115 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Cell (production host): 293-F cells / Production host: Homo sapiens (human)

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Non-polymers , 4 types, 445 molecules

#4: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3
#5: Chemical ChemComp-1HC / prop-2-enamide


Mass: 71.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H5NO
#6: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 433 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
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: 2.76 Å3/Da / Density % sol: 55.37 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop
Details: 1% (w/v) Tryptone, 0.05M HEPES:NaOH, 2% (v/v) PEG 400

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97918 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 26, 2022
RadiationMonochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.45→48 Å / Num. obs: 78049 / % possible obs: 96.3 % / Observed criterion σ(I): -3 / Redundancy: 2.9 % / Biso Wilson estimate: 32.41 Å2 / CC1/2: 0.974 / CC star: 0.993 / Rmerge(I) obs: 0.143 / Rpim(I) all: 0.097 / Rrim(I) all: 0.174 / Χ2: 0.91 / Net I/σ(I): 6.96
Reflection shellResolution: 2.45→2.49 Å / Redundancy: 2.7 % / Rmerge(I) obs: 0.811 / Mean I/σ(I) obs: 1 / Num. unique obs: 3908 / CC1/2: 0.386 / CC star: 0.746 / Rpim(I) all: 0.579 / Rrim(I) all: 1 / Χ2: 0.626 / % possible all: 96.9

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
PHENIX1.20.1_4487refinement
HKL-3000data reduction
HKL-3000data scaling
HKL-3000phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.45→47.95 Å / SU ML: 0.3527 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 25.9064
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2435 3808 4.96 %
Rwork0.1998 73026 -
obs0.202 76834 95.72 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 40.82 Å2
Refinement stepCycle: LAST / Resolution: 2.45→47.95 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12654 0 49 433 13136
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00213031
X-RAY DIFFRACTIONf_angle_d0.483717726
X-RAY DIFFRACTIONf_chiral_restr0.04141960
X-RAY DIFFRACTIONf_plane_restr0.00412222
X-RAY DIFFRACTIONf_dihedral_angle_d5.01771775
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.45-2.480.35341220.28152671X-RAY DIFFRACTION93.66
2.48-2.510.34651210.2732714X-RAY DIFFRACTION94.56
2.51-2.550.30841510.26682733X-RAY DIFFRACTION95.62
2.55-2.580.35621470.27162716X-RAY DIFFRACTION96.99
2.58-2.620.37741290.26132708X-RAY DIFFRACTION96.6
2.62-2.660.31171550.25952723X-RAY DIFFRACTION97.2
2.66-2.710.33561400.25682813X-RAY DIFFRACTION97.11
2.71-2.750.27941330.24972675X-RAY DIFFRACTION96.83
2.75-2.80.2921410.23582700X-RAY DIFFRACTION95.88
2.8-2.860.30331480.23882723X-RAY DIFFRACTION96.6
2.86-2.920.30211320.24372806X-RAY DIFFRACTION97.32
2.92-2.980.29281250.24332747X-RAY DIFFRACTION97.39
2.98-3.050.29791400.22872761X-RAY DIFFRACTION97.74
3.05-3.130.27011740.22242722X-RAY DIFFRACTION97.12
3.13-3.210.26681380.21432718X-RAY DIFFRACTION97.01
3.21-3.30.2721650.20942727X-RAY DIFFRACTION96.85
3.3-3.410.20341330.20162748X-RAY DIFFRACTION96.68
3.41-3.530.24851480.19442686X-RAY DIFFRACTION95.68
3.53-3.670.23421350.18132691X-RAY DIFFRACTION94.48
3.67-3.840.21281260.17072701X-RAY DIFFRACTION96.12
3.84-4.040.20051480.17092735X-RAY DIFFRACTION96.13
4.04-4.30.2091560.15742719X-RAY DIFFRACTION96.15
4.3-4.630.18451570.14482630X-RAY DIFFRACTION94.93
4.63-5.090.18481470.14572653X-RAY DIFFRACTION94.31
5.09-5.830.19691380.16662621X-RAY DIFFRACTION92.65
5.83-7.340.21671330.20012642X-RAY DIFFRACTION92.84
7.34-47.950.19771260.18712543X-RAY DIFFRACTION90.08
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.601384816530.5770455369080.6386407183394.747294390194.398197462174.17031367636-0.1727498503370.101083545593-0.177402732439-0.0117248746129-0.007415252989520.0186410019708-0.175693314462-0.04663371454110.3055618061820.416590800580.0552477667484-0.006281010900190.2425684398040.003991195019850.3391616786427.62556869139.10222340721.71890196451
23.07871722040.0506328956231-1.084846274610.1938416643940.705401464342.90759994595-0.1231225907320.041948877179-0.43525820730.3921770145740.009386700133480.05053068706470.3906693122080.0346334498670.08131021220530.3577478417220.113061107809-0.001489492860280.2114178502940.006573015278670.30972531157916.055171277632.0690418166-3.32497134234
33.33717572628-1.38025611904-2.332650605418.782446511890.9700032921961.63056540435-0.08630113207-0.002783166326210.08094626975120.5509202705120.117919368812-0.1660618720070.1128764437640.819233207198-0.01900351728250.3685400501220.0946426172247-0.1190171827220.2924451161190.0202415184650.32021598954924.665270891436.01386199111.99545403612
41.61969184066-0.2659537665230.1645150774724.218041876043.777960331784.42475175398-0.197308263983-0.0637938325-0.1479823571460.3891072769710.179889459878-0.1140640481730.00494299546580.1393259844590.01072015401490.3649053217050.06696459640780.008799357700750.2550522966090.03446280919470.23404115404115.047389052738.0368377272.54541189911
52.12867173577-3.17920493066-1.521479477214.134958513682.472412366542.05552898995-0.2455899243730.0605793119833-0.2010931489320.5402424050450.08213523997880.1852910032610.510957279065-0.1250555830150.1860429890030.277364377131-0.0249215804290.05079169004450.184138241704-0.001651248852580.2874614739088.4729038646940.9643583214-2.91181988124
66.11875896814-1.32981303742.025514890772.491739288822.359604609677.12510392791-0.2149372745270.6815568911780.574384267593-0.546260328614-0.7931160727560.179357711542-0.889357675574-0.06354011962390.9532439290190.2855660084830.0852185115584-0.07133012433340.274085493542-0.02203033358960.534608934268-10.668629357371.1731790718-15.2843401669
72.51194820975-0.8551201838392.88196548591.54174303641-0.2891208144184.073560348670.2862428014840.121821673677-0.528562699840.276318363501-0.4472068811010.8150720638730.173887574995-0.0874714856082-0.0701926634840.1683874754980.108929727856-0.03407380357740.2332085438-0.08238269058910.602493742416-8.7230004046559.5839126215-5.38225292448
86.971776585880.2077246220272.36589386220.233102893023-0.2243235305161.215413643170.19370311330.340253729708-0.275622899938-0.224509317548-0.2196799222990.8107324281540.0683045677863-0.2878759163390.06366539336030.293684509092-0.0158455280023-0.1092164460470.329343251415-0.1393591068440.695419658483-14.472457146156.945112963-12.2507045217
95.57286748492-1.247382491994.490740825733.87569107263-1.050254026858.214885450460.2516049695970.377228355936-0.4862853781180.108350737833-0.0452023441442-0.929181741380.009853396900690.756449108655-0.06330686053050.2125751155930.0383734201493-0.0289608709970.2624595456130.02212358683360.3998772975235.6434544543259.38520290350.766638668714
106.44352383183-0.9257436747552.921590401552.74337472786-0.9972069006265.68484282091-0.1356988627531.11789156122-0.488217998293-0.3949680155910.2520321905610.3086055995520.0119578243197-0.0824153926528-0.1343717736430.2701197387310.100557064442-0.09702791831760.392361220241-0.08662496615860.541166471628-15.500396450863.9984441037-18.2295829451
115.17312527564-1.345417342983.193411162172.5127887126-1.565751010955.884471826710.0407073797774-0.305794700883-0.292280767474-0.00263332345921-0.09451113335680.8743294213560.0984539967196-0.855885630354-0.1503262652930.1174665646960.04516556963910.02107071904420.2900784607220.02757636147540.710313520746-17.36492884264.7205847522-4.46806538554
124.69122417876-1.20794533471.008128832454.52954761351-0.571977231983.160833033-0.09334427051990.02741340300640.4460104440230.06715711584460.00754306624065-0.257570200033-0.2898867740830.05797863262230.07874380720210.2455694544480.0376153862681-0.01841433478830.158596289155-0.007184532096710.20649803745520.72166745642.6265884431-21.776180318
131.06384141303-1.18698732401-0.7023763035712.527622606540.921307031670.5753506467890.05122441938410.08141670557010.064580000076-0.118620178926-0.1102450857420.03995651187790.00515203942545-0.07343251677130.06179233326460.2105486385690.0338374660056-0.06089330785410.2503809692280.02042743531990.2009834112212.513597697547.4489027198-19.6176367229
140.707203180097-0.4897597292880.01825522759334.530020755631.874622633124.846486113610.1530530432510.1583191987480.167795756823-0.30158875363-0.1308441558150.265457753669-0.2475809705360.0143006429144-0.05491025505080.1125280571290.0522256946868-0.02733809865850.2815023188290.04016631006760.3571911466721.8546456973571.6826550794-13.6724710757
155.043229082031.814663140931.94306784311.88746142521.362541180264.30785281116-0.226870259395-0.8119933681520.449074847416-0.0500838940158-0.1292208715-0.002895648571620.0403154793458-0.1377775836820.3224151990670.3169031101260.127480461202-0.03559231268170.24274738492-0.05714623520820.31442635377628.297357801119.435651563-21.2375625491
161.94066983750.143861176095-0.6079094476680.887860641156-0.8937726790444.28946109638-0.0640545621242-0.1508514083820.4111699482210.117853965991-0.00276865434129-0.279470720796-0.101771123839-0.1068186107380.1944448195220.544060695145-0.0569110529386-0.05729902355740.3078350971130.03930142601090.4801054595029.060327210487.3926650252511.1760304573
174.698370201190.993867275450.03264012648224.98238017984-1.286044666474.32326620055-0.0712364050655-0.1750313162630.1242278168060.5115156105860.06913441360280.100316955435-0.606198231654-0.239383038539-0.01719627738670.3815474191450.0896803118659-0.06040405091650.211004574313-0.03015853473930.227422212733-1.660757766249.655857725436.11458104769
180.965273435882-0.9852555814291.046225928322.60601888629-2.086815917512.34595396629-0.0808687324022-0.0661714205925-0.1141211808730.2539172611030.0935595396126-0.000421508068725-0.3304706024880.0516137746965-0.02381400142130.196985477841-0.01832440915770.008137361830990.3067127084740.03021099194820.2586229573556.92549761154-8.7299852406113.5344641099
193.41943610522-2.83316530195-1.013398246853.974239802141.335424601262.250980874990.00554399516794-0.1605607828410.116101561730.109937396709-0.155204443638-0.5026702849-0.1695984033770.3089931274030.1017031299850.205648972436-0.0253136424442-0.03920514247680.3989840453190.1380026395760.43720680680419.8143223798-22.906153890821.8463652944
202.90217717799-2.69041981523-0.1825304191917.379123778360.6630761645631.887180112570.192567851342-0.27006736991-0.3147370926670.0561171926346-0.15962465029-0.1914215474360.1296406900570.0405918372308-0.0145118635120.18276611598-0.0106960851402-0.02336699667790.4235880422480.1104308930130.40337938730417.4096374079-26.22175766724.5349983074
211.19830106486-1.327400704350.2943154516514.86151289006-0.5982726237112.69177311101-0.0666346412308-0.00344341515753-0.1657075016810.1037032234190.03753257620180.103800852759-0.0234297708749-0.02435133314410.01750249239760.1449887796620.0072965505567-0.01087413847060.187481220362-0.00630718268390.235853518204-2.95660772432-6.29184933121-8.40503675348
222.1895048713-0.33835750537-1.156110580571.474159630750.2281535385773.106753884810.0889268024703-0.320853941188-0.2779459228310.0990930867820.0540076199082-0.1394592031710.17054796286-0.00454946829453-0.122411767570.1386468129890.00628604607051-0.04285746450640.3327956949040.09380673866250.4616290057053.7896892599-28.691299954414.6932712081
232.02662189023-2.138863001441.103862136132.280187684-0.7823506659735.32441654669-0.74639463147-1.592834685270.5874841763992.25369813273-0.970967859951-2.20170910976-1.650727636212.230524819191.587807671430.6521452453880.0367495403073-0.2759829359280.875383283350.137785850420.782619626552-1.4860845232615.4639547085-20.0192363596
243.810752728781.201125674633.205103006647.5654400817-1.514611260776.332931744330.398755578086-0.361054071647-0.3794899344690.380785438810.004294636967130.2549722360250.13335114197-0.365359466115-0.3184984773740.2511766657090.1011199744490.02404419086510.217841814250.02541029206890.334852731225-13.88663595368.3563649369-17.7774547452
252.967931019550.644507097-1.327236655023.18445830153-1.110954261254.3563372282-0.1054210530010.1955823965980.205286656514-0.2952785200170.149299058584-0.0373868765197-0.6307283725980.223977670962-0.03344762849840.354591205523-0.0711968735848-0.06746933183040.2743686002310.02805552154530.2160313416235.3231769337336.2206717042-45.426654539
260.07904145072130.239843648549-0.3454635310191.15189801287-1.675029721953.478433732-0.1254878217030.2597521620970.487244224691-0.1481999131650.2257477715360.12175806087-0.5247823545170.1184783002670.0035014923150.438999415697-0.161770114674-0.07330891438150.3449555562430.03362518049840.3207805973665.9035725078536.1475095225-54.139932011
273.022633055631.723721944313.020090698082.038667303260.4919996129528.715518661640.191486950343-0.372930589406-0.07059157247370.18787893296-0.235015038547-0.1005836247020.105884387327-0.1286528376890.03684247129330.577401062533-0.0282245560991-0.01257384701580.3945576326830.02868382971920.2542202965165.2553032476338.1363763964-86.5991627585
282.078859690.7911671285860.07749344199942.74376189846-0.08465886876353.80175968771-0.33709437750.480103464185-0.0385901944478-0.6760961880640.3113371056630.15712454737-0.0301375442887-0.07808041767350.02917759186140.309834968597-0.0896221336285-0.06312903156280.3654095836890.01011417450580.225356132566-5.1777306332417.1556693657-51.1272036947
295.358802095352.4976791132-0.1788070323283.056317200460.04303393305743.564259548140.280712087988-0.291106644279-0.66976428233-0.190693894425-0.245045267902-0.5059773643291.196778619250.1600635918850.03524228202760.8923671491930.0144234251884-0.1313748324170.4388258500730.09989290946480.4389177490838.3471326934422.5211490422-82.9557892104
304.657749709352.99244213377-0.2152407110275.291707858795.013618032457.87514779443-0.1653051770060.8529931573751.50705964719-0.7470459059260.05998527099930.671808852433-0.2027616096170.145083607040.1142902152120.474735872712-0.0555001671791-0.04468418487480.3076128671590.1218157619810.284933278761-14.958165221124.9084133749-32.5362201703
313.96702299847-0.568587769357-3.85209232018.789322869380.9190304884078.26856337259-0.1896960204050.150755296029-0.3611990353170.429273162528-0.177143313442-0.5133091500160.04775759498910.0597014639330.3769106693730.145752800380.0386071500744-0.03259376365890.228956043761-0.008424601036410.218524116922-6.8237347228413.3911768009-30.8965068832
322.837390790620.746453590611-0.9182102194640.5959196435321.205112230485.798531379310.248018904289-0.540105527773-0.04519064208460.168041049274-0.448874511870.4051686935431.264465917180.0276467797720.2701542660570.5461801989780.22966990430.1666415694140.279340114362-0.01753467182730.61410773251823.3487149405-20.4351655196-29.9186359131
333.342209947732.12458995371.283114480992.858291605641.500623064852.52472262548-0.1781743400150.116607696143-1.007019161030.497968445579-0.267219912059-0.238976673611.17967152271-0.5880918323840.1034940179861.02614138992-0.2415198451890.3250065780870.388572613794-0.1883787067640.7411780339639.23951092151-28.4081242989-31.6300082683
342.706115784431.40292294608-0.6917313637044.53542761742.545889156574.53603855721-0.260850214847-0.682427691830.2212327156180.297658633438-0.0107829908407-0.03807331045150.3279366655580.7831242789370.2791009495170.3580242197230.1191055466310.03369029925950.2508890724310.04052347443020.30185981296819.2085955046-9.62566436988-19.7780719205
352.44247079848-0.742268845638-3.00670324491.56952094861.778093017365.60863668611-0.3534928370710.819474822082-0.609491392367-0.9267851454980.992248312520.08996043032610.307288003029-0.871324300548-0.1075319251040.704113969111-0.2138661806420.1429868462220.361632515983-0.1847328794320.4880948130810.5586340539-15.5797385226-38.4785575884
361.7267682649-2.69402688011-0.1815080079164.662268294910.2501259098516.310644302810.100358621652-0.412201999339-0.2087344331480.06208831666260.1411616243571.267807946740.770857634253-1.31437532443-0.002069140224650.299991244596-0.1327038008430.08077855794970.4315671996370.001511239820140.5451601113484.33077115031-12.1192055509-29.7210237287
371.413781249211.33901679954-1.243658748613.247312558681.712130448195.26044673341-0.5112171342450.129338518762-1.006843613310.130308869482-0.5963535089740.09893535344551.36238408263-0.4107635401030.5994424334260.670173299785-0.08856515783870.3022243130860.184194648346-0.02517401787910.58895624336710.2832445961-20.0699521161-25.169332928
383.25357383798-2.36504954167-0.02703006518331.89586825976-0.6852972136792.882023469750.356670135725-0.101727248991-0.272665014744-1.04863141005-0.2935644812681.51110329971-0.1605858503-1.186784423040.4541087512621.03963937201-0.3801727294480.1383740072560.69803516177-0.4113273483410.8877742051.01170525124-24.290477486-38.2082952148
392.83362292938-0.715356072458-1.226211124175.125270937760.01301101939263.21584707578-0.32383634922-0.234588814454-0.545023038287-0.441000572282-0.123660796789-0.2485787585930.811902987670.08980285234270.2345699437770.3738207252580.01130463194970.1559507178620.2362241497440.001866923196180.44460781910219.8510945488-14.434799353-32.3287465548
401.837417599460.7252115920590.9329761002261.72900903040.5678956849160.5508709403030.8866231750631.03960622837-1.212882420020.7907526228350.282870457934-0.4525779965420.6245065353750.169887264915-0.9519149192820.857037894768-0.1734542846380.07851865088210.513175582289-0.2946405345490.8474353909356.66548721894-32.1100173886-40.4771255244
411.32153763452-0.378530402915-0.8802742465264.031865892360.5449741882993.019845413360.2488634164510.4201275348320.0454895499748-0.97976963062-0.214673902047-0.396668174673-0.0269370485782-0.05731591182590.1509594141210.665735435887-0.09160190635750.09395570255860.572403283555-0.02460827167140.28876552450420.420922877-5.01104130347-53.506253939
424.006923356770.1364165027272.145065272372.02281511021-0.9479241966173.40998037687-0.3608031315530.0535194309669-0.531035219101-0.3412038538450.128950866406-0.2444186883940.487311675244-0.0207927153070.2490725584050.289496042695-0.002013573160340.1642274061250.291505665816-0.01714776488340.37414153131321.0754529337-4.52363633509-41.128874613
435.34239961369-4.55793060013-3.410739945467.76343657496.10507295075.11765107508-0.06675133678580.242593217864-0.315257127390.1734703501770.112423613964-0.8686003521451.127757508780.4194374704240.06704688885530.4446999145480.1072453529730.1427353162730.377915252162-0.06863734869160.58489385301132.7104019157-6.87632287525-39.8369263958
443.587935214410.1129453862560.7617974943772.644257324310.6836793228594.84906306701-0.4576782683940.807728484090.379351189655-0.8719075494070.0732930058704-0.559501005318-0.2470005403110.2198323264820.2337735833320.390934209351-0.08412172080940.1305918742670.4246843833160.03284871911180.33336107600224.31114542292.305488233-48.2532154897
452.819694262550.03669192487180.5250474542170.0733321689140.3544799741053.75480804861-0.214761022380.698944762478-0.579223258081-0.9070577015710.415007730277-0.6656952834140.7014120115720.1074676105780.05511617549610.674778582964-0.1030048836410.3248162650960.349837280536-0.1434427524990.58705436815825.3601617177-11.1566126106-48.2997741871
464.783897726661.582252916292.888835057563.77570075625-0.765716278445.95042398475-0.0797207820082-0.294271886546-0.472960200445-0.16104016728-0.0612174717088-0.0547113801990.248237029522-1.162914578750.09782981034620.1997610341130.06649186776340.09122933525120.220245637321-0.0435908438740.29121466318115.5610704492-2.59101742155-33.6592133114
471.283255101350.9893585068911.200058580142.055274769710.3929514145441.343321335510.02299015413180.08615626322430.393582229644-1.192582208150.476716054955-0.167465048660.9955627505760.532941433952-0.3075990387981.17948167454-0.1972479079740.3859513129570.740742659589-0.25828630120.66621343996225.8940903347-15.4907277442-60.7570049871
482.680767206080.439009226895-4.147922813395.27016358871-3.910882721278.464954514210.136080638461-0.327767594382-1.327430923010.587685116028-0.127373483359-0.532795583211.55390894710.4738467047650.07497197690240.4954813023230.0397724292468-0.11599760770.222480497020.008548959179510.66805919217131.8097167836-1.04672183433-24.583366412
493.652299676781.652712748411.411486963534.02908304234-0.4934690629662.42503148108-0.30124571110.0785713814727-0.02812507386430.1628966871980.1184153534530.123412442546-0.243146884528-0.3938988464080.1708562234580.2124363740720.1168183015920.02180182364880.276297254144-0.008183690924390.29333306485423.76345634219.40104376484-29.6506337204
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'L' and (resid 1 through 18 )LA1 - 181 - 18
22chain 'L' and (resid 19 through 54 )LA19 - 5419 - 54
33chain 'L' and (resid 55 through 67 )LA55 - 6755 - 67
44chain 'L' and (resid 68 through 96 )LA68 - 9668 - 96
55chain 'L' and (resid 97 through 119 )LA97 - 11997 - 119
66chain 'L' and (resid 120 through 134 )LA120 - 134120 - 134
77chain 'L' and (resid 135 through 156 )LA135 - 156135 - 156
88chain 'L' and (resid 157 through 169 )LA157 - 169157 - 169
99chain 'L' and (resid 170 through 180 )LA170 - 180170 - 180
1010chain 'L' and (resid 181 through 194 )LA181 - 194181 - 194
1111chain 'L' and (resid 195 through 220 )LA195 - 220195 - 220
1212chain 'H' and (resid 1 through 44 )HB1 - 441 - 44
1313chain 'H' and (resid 45 through 167 )HB45 - 16745 - 167
1414chain 'H' and (resid 168 through 225 )HB168 - 225168 - 225
1515chain 'P' and (resid 668 through 685 )PC668 - 6851 - 18
1616chain 'A' and (resid 1 through 25 )AD1 - 251 - 25
1717chain 'A' and (resid 26 through 81 )AD26 - 8126 - 81
1818chain 'A' and (resid 82 through 134 )AD82 - 13482 - 134
1919chain 'A' and (resid 135 through 169 )AD135 - 169135 - 169
2020chain 'A' and (resid 170 through 220 )AD170 - 220170 - 220
2121chain 'B' and (resid 1 through 121 )BE1 - 1211 - 121
2222chain 'B' and (resid 122 through 225 )BE122 - 225122 - 221
2323chain 'C' and (resid 667 through 671 )CF667 - 6711 - 5
2424chain 'C' and (resid 672 through 685 )CF672 - 6856 - 19
2525chain 'D' and (resid 1 through 81 )DG1 - 811 - 81
2626chain 'D' and (resid 82 through 119 )DG82 - 11982 - 119
2727chain 'D' and (resid 120 through 219 )DG120 - 219120 - 219
2828chain 'E' and (resid 1 through 121 )EH1 - 1211 - 121
2929chain 'E' and (resid 122 through 225 )EH122 - 225122 - 220
3030chain 'F' and (resid 667 through 671 )FI667 - 6711 - 5
3131chain 'F' and (resid 672 through 685 )FI672 - 6856 - 19
3232chain 'G' and (resid 1 through 7 )GJ1 - 71 - 7
3333chain 'G' and (resid 8 through 25 )GJ8 - 258 - 25
3434chain 'G' and (resid 26 through 38 )GJ26 - 3826 - 38
3535chain 'G' and (resid 39 through 54 )GJ39 - 5439 - 54
3636chain 'G' and (resid 55 through 67 )GJ55 - 6755 - 67
3737chain 'G' and (resid 68 through 81 )GJ68 - 8168 - 81
3838chain 'G' and (resid 82 through 90 )GJ82 - 9082 - 90
3939chain 'G' and (resid 91 through 108 )GJ91 - 10891 - 108
4040chain 'G' and (resid 109 through 114 )GJ109 - 114109 - 114
4141chain 'I' and (resid 1 through 25 )IK1 - 251 - 25
4242chain 'I' and (resid 26 through 57 )IK26 - 5726 - 57
4343chain 'I' and (resid 58 through 67 )IK58 - 6758 - 67
4444chain 'I' and (resid 68 through 83 )IK68 - 8368 - 83
4545chain 'I' and (resid 84 through 99 )IK84 - 9984 - 99
4646chain 'I' and (resid 100 through 116 )IK100 - 116100 - 116
4747chain 'I' and (resid 117 through 126 )IK117 - 126117 - 126
4848chain 'J' and (resid 667 through 671 )JL667 - 6711 - 5
4949chain 'J' and (resid 672 through 685 )JL672 - 6856 - 19

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