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- PDB-7t1w: Crystal structure of human Fab A194-01 in complex with its synthe... -

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Basic information

Entry
Database: PDB / ID: 7t1w
TitleCrystal structure of human Fab A194-01 in complex with its synthetic tetrasaccharide Ara4 epitope (BSI110886)
Components
  • Fab A194-01 heavy chain
  • Fab A194-01 light chain
KeywordsIMMUNE SYSTEM / SSGCID / Tuberculosis infection / diagnostic antibody / A194-01 / Ara4 tetrasaccharide / lipoarabinomannan / ManLAM / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homologyCITRIC ACID
Function and homology information
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.45 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)HHSN272201700059C United States
CitationJournal: to be published
Title: Crystal structure of human Fab A194-01 in complex with its synthetic tetrasaccharide Ara4 epitope (BSI110886)
Authors: Abendroth, J. / Dranow, D.M. / Pinter, A. / Choudhary, A. / Honnen, W.J. / Lowary, T. / Horanyi, P.S. / Lorimer, D.D. / Edwards, T.E.
History
DepositionDec 2, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 7, 2022Provider: repository / Type: Initial release
Revision 1.1Apr 3, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2Nov 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
H: Fab A194-01 heavy chain
L: Fab A194-01 light chain
H2: Fab A194-01 heavy chain
L2: Fab A194-01 light chain
H3: Fab A194-01 heavy chain
L3: Fab A194-01 light chain
H4: Fab A194-01 heavy chain
L4: Fab A194-01 light chain
H5: Fab A194-01 heavy chain
L5: Fab A194-01 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)242,91329
Polymers239,18210
Non-polymers3,73119
Water20,3751131
1
H: Fab A194-01 heavy chain
L: Fab A194-01 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,5696
Polymers47,8362
Non-polymers7334
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
H2: Fab A194-01 heavy chain
L2: Fab A194-01 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,5075
Polymers47,8362
Non-polymers6713
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
H3: Fab A194-01 heavy chain
L3: Fab A194-01 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,6317
Polymers47,8362
Non-polymers7955
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
H4: Fab A194-01 heavy chain
L4: Fab A194-01 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,7617
Polymers47,8362
Non-polymers9255
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
H5: Fab A194-01 heavy chain
L5: Fab A194-01 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,4454
Polymers47,8362
Non-polymers6092
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)85.620, 149.010, 114.530
Angle α, β, γ (deg.)90.000, 99.506, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "H" and (resid 1 through 4 or resid 6...
d_2ens_1(chain "H2" and (resid 1 through 4 or resid 6...
d_3ens_1(chain "H3" and (resid 1 through 4 or resid 6...
d_4ens_1(chain "H4" and (resid 1 through 4 or resid 6...
d_5ens_1(chain "H5" and (resid 1 through 4 or resid 6...
d_1ens_2(chain "L" and (resid 1 through 12 or resid 14...
d_2ens_2(chain "L2" and (resid 1 through 12 or resid 14...
d_3ens_2(chain "L3" and (resid 1 through 12 or resid 14...
d_4ens_2(chain "L4" and ((resid 1 and (name N or name...
d_5ens_2(chain "L5" and ((resid 1 and (name N or name...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLNLEUA1 - 4
d_12ens_1GLULEUA6 - 18
d_13ens_1LEULEUA21
d_14ens_1CYSASPA25 - 106
d_15ens_1TYRSERA108 - 138
d_16ens_1THRSERA140 - 208
d_17ens_1THRLYSA212 - 221
d_18ens_1BXXBXYK
d_19ens_1EDOEDOP - Q
d_21ens_1GLNLEUC1 - 4
d_22ens_1GLULEUC6 - 18
d_23ens_1LEULEUC20
d_24ens_1CYSASPC22 - 103
d_25ens_1TYRSERC107 - 137
d_26ens_1THRSERC140 - 208
d_27ens_1THRBXYC - L212
d_28ens_1EDOEDOS
d_31ens_1GLNLEUE1 - 4
d_32ens_1GLULEUE6 - 18
d_33ens_1LEULEUE20
d_34ens_1CYSASPE22 - 103
d_35ens_1TYRSERE105 - 204
d_36ens_1THRBXYE - M206
d_37ens_1EDOEDOU
d_41ens_1GLNLEUG1 - 4
d_42ens_1GLULEUG8 - 20
d_43ens_1LEULEUG22
d_44ens_1CYSASPG24 - 105
d_45ens_1TYRSERG107 - 137
d_46ens_1THRSERG140 - 208
d_47ens_1THRBXYG - N210
d_48ens_1EDOEDOY
d_51ens_1GLNLEUI1 - 4
d_52ens_1GLULEUI6 - 18
d_53ens_1LEULEUI20
d_54ens_1CYSASPI22 - 103
d_55ens_1TYRSERI105 - 135
d_56ens_1THRSERI138 - 206
d_57ens_1THRBXYI - O208
d_58ens_1EDOEDOCA
d_11ens_2GLUSERB1 - 12
d_12ens_2SERTHRB14 - 53
d_13ens_2ALAILEB55 - 78
d_14ens_2SERGLUB82 - 214
d_21ens_2GLUSERD1 - 12
d_22ens_2SERTHRD16 - 55
d_23ens_2ALAILED57 - 80
d_24ens_2SERGLUD84 - 216
d_31ens_2GLUSERF1 - 12
d_32ens_2SERTHRF14 - 53
d_33ens_2ALAILEF57 - 80
d_34ens_2SERGLUF84 - 216
d_41ens_2GLUSERH1 - 12
d_42ens_2SERTHRH14 - 53
d_43ens_2ALAILEH55 - 78
d_44ens_2SERGLUH82 - 214
d_51ens_2GLUSERJ1 - 12
d_52ens_2SERTHRJ14 - 53
d_53ens_2ALAILEJ55 - 78
d_54ens_2SERGLUJ80 - 212

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(0.538814600952, -0.761999279087, 0.359215707442), (0.78225977081, 0.294315458082, -0.54904285999), (0.312647528014, 0.576832306486, 0.754662847516)-14.3362793249, -16.5440472878, 45.2881641301
2given(0.348922168399, -0.616053260821, -0.706209388376), (-0.546679481557, -0.745871013294, 0.380549570979), (-0.761179916212, 0.253288000819, -0.597034608542)-78.0515880568, -25.1752327015, -75.361120126
3given(-0.421348263614, -0.437452351402, 0.794418706352), (0.552163424678, -0.818641148515, -0.157931068528), (0.719431159457, 0.372104972033, 0.586478214934)-24.2229153504, 26.3004363682, -4.48265025885
4given(0.448725053503, 0.854673553922, 0.261110977528), (-0.874881606225, 0.360525401825, 0.3234248131), (0.182285494344, -0.373570007985, 0.909514951876)23.6557586374, 27.6783590244, 48.0174489633
5given(0.534770856763, -0.767583189671, 0.353321634905), (0.782409961853, 0.291872711444, -0.550131776856), (0.319146960427, 0.57063680853, 0.756649754114)-14.7117368989, -16.4691877856, 45.4684989153
6given(0.311198416705, -0.610423915208, -0.728380524989), (-0.579753502469, -0.72924083603, 0.363446941714), (-0.753021528122, 0.309177047675, -0.580833996402)-78.9345515764, -26.6533558236, -74.6805728388
7given(-0.42328494427, -0.460697229622, 0.780120451324), (0.489531141903, -0.840847054698, -0.230944780656), (0.762357604449, 0.284137806749, 0.581443539576)-24.9839918868, 22.6899956182, -4.46420294623
8given(0.485176489881, 0.825694850466, 0.287805120839), (-0.855649018599, 0.380484559693, 0.350850761443), (0.180190262325, -0.416484710103, 0.891107151589)25.2704363115, 28.7710527674, 47.1241115828

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Components

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Antibody , 2 types, 10 molecules HH2H3H4H5LL2L3L4L5

#1: Antibody
Fab A194-01 heavy chain


Mass: 24488.412 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: HosaA.20194.b.K13 / Production host: Homo sapiens (human) / Strain (production host): expi293
#2: Antibody
Fab A194-01 light chain


Mass: 23348.000 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human) / Strain (production host): expi293

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Sugars , 1 types, 5 molecules

#3: Polysaccharide
beta-D-arabinofuranose-(1-2)-alpha-D-arabinofuranose-(1-5)-alpha-D-arabinofuranose-(1-5)-alpha-D- ...beta-D-arabinofuranose-(1-2)-alpha-D-arabinofuranose-(1-5)-alpha-D-arabinofuranose-(1-5)-alpha-D-arabinofuranose


Type: oligosaccharide / Mass: 546.474 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DArafb1-2DArafa1-5DArafa1-5DArafa1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,4,3/[a122h-1a_1-4][a122h-1b_1-4]/1-1-1-2/a5-b1_b5-c1_c2-d1WURCSPDB2Glycan 1.1.0
[][a-D-Araf]{[(5+1)][a-D-Araf]{[(5+1)][a-D-Araf]{[(2+1)][b-D-Araf]{}}}}LINUCSPDB-CARE

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Non-polymers , 3 types, 1145 molecules

#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical ChemComp-CIT / CITRIC ACID


Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H8O7
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1131 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.02 Å3/Da / Density % sol: 59.3 %
Crystal growTemperature: 285 K / Method: vapor diffusion, sitting drop / pH: 8
Details: Optimization screen around RigakuReagents JCSG+ B12, condition D5: 200mM potassium citrate, 18.6% (w/V) PEG 3350: HosaA.20194.b.K13.PC00170 at 19.5mg/ml + 1mMYB-8-099 / BSI110866 cryo: 20% ...Details: Optimization screen around RigakuReagents JCSG+ B12, condition D5: 200mM potassium citrate, 18.6% (w/V) PEG 3350: HosaA.20194.b.K13.PC00170 at 19.5mg/ml + 1mMYB-8-099 / BSI110866 cryo: 20% EG + 1mM compound: tray: 312856d5: puck: zmt3-1

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorType: RAYONIX MX-300 / Detector: CCD / Date: Oct 30, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 2.45→50 Å / Num. obs: 102834 / % possible obs: 99 % / Redundancy: 3.223 % / Biso Wilson estimate: 41.192 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.088 / Rrim(I) all: 0.105 / Χ2: 1.02 / Net I/σ(I): 10.49
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
2.45-2.513.2470.5932.0375680.7750.70998.8
2.51-2.583.2460.4912.4474000.8260.58798.9
2.58-2.663.2440.42.9471610.8770.47998.8
2.66-2.743.2410.3193.6969760.9150.38299
2.74-2.833.2420.2664.4267740.9370.31999
2.83-2.933.2370.2235.2465560.9570.26699.1
2.93-3.043.230.1696.7863160.9710.20299
3.04-3.163.2240.1348.2661100.980.16199
3.16-3.33.2130.1091058610.9860.13199.1
3.3-3.463.2130.08512.5455760.990.10199.1
3.46-3.653.2060.07114.5353110.9920.08599.4
3.65-3.873.1990.06216.1550490.9940.07499.2
3.87-4.143.2020.05618.0747380.9950.06699
4.14-4.473.1970.04820.7144090.9960.05799.3
4.47-4.93.1960.04422.0640570.9960.05399.1
4.9-5.483.2020.04421.6437010.9960.05299.1
5.48-6.333.220.04720.1132530.9960.05699.1
6.33-7.753.2250.04320.9227570.9960.05198.9
7.75-10.963.2120.03124.9921160.9980.03798.1
10.96-503.070.03227.111450.9950.03994.7

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Processing

Software
NameVersionClassification
XDSdata reduction
XSCALEdata scaling
PHENIX1.18rc1 3776refinement
PDB_EXTRACT3.27data extraction
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: human Fab structures

Resolution: 2.45→45.47 Å / SU ML: 0.3207 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 23.5423
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2176 1982 1.93 %0
Rwork0.1677 100814 --
obs0.1687 102796 98.97 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 48.03 Å2
Refinement stepCycle: LAST / Resolution: 2.45→45.47 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16090 0 250 1131 17471
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004216808
X-RAY DIFFRACTIONf_angle_d0.840522909
X-RAY DIFFRACTIONf_chiral_restr0.05222621
X-RAY DIFFRACTIONf_plane_restr0.00472915
X-RAY DIFFRACTIONf_dihedral_angle_d18.26135913
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.383391468843
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.844940561884
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS1.178718979
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS1.03731927378
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.404237736333
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.864000968986
ens_2d_4BX-RAY DIFFRACTIONTorsion NCS0.768910034241
ens_2d_5BX-RAY DIFFRACTIONTorsion NCS0.693613251661
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.45-2.510.3391460.2697136X-RAY DIFFRACTION98.78
2.51-2.580.25661390.23317188X-RAY DIFFRACTION98.93
2.58-2.660.27811490.21347153X-RAY DIFFRACTION98.8
2.66-2.740.27951490.20437162X-RAY DIFFRACTION98.97
2.74-2.840.28521270.20757183X-RAY DIFFRACTION98.97
2.84-2.950.28481500.21097202X-RAY DIFFRACTION99.11
2.95-3.090.24751190.19967200X-RAY DIFFRACTION98.99
3.09-3.250.22211460.1857186X-RAY DIFFRACTION99.09
3.25-3.450.22221210.17657246X-RAY DIFFRACTION99.03
3.45-3.720.22551610.16447211X-RAY DIFFRACTION99.39
3.72-4.090.19751500.14917218X-RAY DIFFRACTION99.09
4.09-4.690.15561430.11587199X-RAY DIFFRACTION99.24
4.69-5.90.15961410.1237252X-RAY DIFFRACTION99.18
5.9-45.470.20431410.16077278X-RAY DIFFRACTION98.11
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)
10.8775809008390.2225363719850.1908824231794.08047240642-1.009293046072.47987049490.091849101860.0864475357784-0.0627412801927-0.147215261029-0.02244679416870.1052984032510.06630399099890.0299547368304-0.06391532642960.223293452660.03957053279340.03579110919140.221403793958-0.03442303819370.193210703902-1.26645579092-4.02542494851-62.6678263834
22.039905516680.363146176464-0.9456113840391.83952541556-1.093048105741.954886581110.146379149941-0.184155362167-0.1958002104820.00172236025238-0.1481777083030.247242144140.180805454801-0.057819391010.007694657141310.2876944701-0.0767234408373-0.03884003503380.222726522874-0.05405553336840.285579815395-12.1904810165-13.8105869205-45.7216765049
32.52019152277-0.376132458238-0.2299090258295.534973249941.823445302513.95877175615-0.008989586231240.00255259077283-0.084575934865-0.128429086399-0.2227850400270.5568537674960.104074383336-0.53157923650.2322365878950.275144809176-0.0749189589209-0.03116421352290.292488627138-0.03542531081270.429524556792-20.0522079557-12.5125995102-38.2123539203
46.014541901980.213166512935-1.569945660210.671750687596-1.598034559664.21312173769-0.149285232882-0.314811928595-0.606196807570.0130635982667-0.2398542882970.1203730773980.1756389976710.2954703315930.3766848941640.158678433392-0.0232607894229-0.03796040434840.1884998142040.001425998280450.2577520370956.60491601468.74923092519-39.2783689462
55.841000744441.39845438502-1.362213140163.61551973735-0.27139203385.92512509945-0.02954114813290.0322693306636-0.225937339348-0.1193073197470.0730969781523-0.3142514511920.1880991820420.454908039559-0.01248213262610.2289309710380.0385782095581-0.002444786803640.176400423253-0.06860664405370.2374526105468.926962771610.2293748824-49.8664700945
64.38315608522-0.8579266685880.466219764383.439308636650.4702442878293.7613849552-0.021638184155-0.08834204942860.1733385833870.0722589967906-0.003160278389840.1105894194230.0687792369985-0.2585777641690.02303082428060.19831903688-0.03321921391820.01272433387680.1744646292780.01497934194970.1670476959890.76113853919714.0896413552-48.2711392094
70.8635408524970.154293765798-1.497401787130.331939562698-0.6160472753914.161101745260.07311947360270.06836940584620.04759092806510.04942528399430.0288685458097-0.04643960837390.0446003201217-0.00768175628064-0.07900600085130.227725025602-0.03545484526580.01559624129020.269338169254-0.03160965336830.2758939148370.4327033865137.00647184371-42.3832130619
82.656396666242.495550900820.6594790868496.378060667020.9129872271132.63744562645-0.05075181349620.0540876658552-0.1328117340440.07908112486480.05698599161820.2398217077850.465345543469-0.1903360687760.004300200686370.305515162171-0.07177035847490.05032515782920.265662110319-0.02531228214690.334653573723-14.2406081944-14.5278315525-25.5390778119
92.460435667151.508491705870.5861118070626.89281533511-1.600910053964.998048788040.0993192627788-0.261111425175-0.5193932193790.90731713429-0.071786301094-0.6430553192670.4168110271320.174928892551-0.04770711063470.5811463172040.0245775472777-0.1120543999840.3392501442140.01151030011930.554236572276-6.9714799912-19.543206423-22.1698083131
101.781328707841.572648942010.4092106634085.889523521530.3019869235832.123868584320.262336974729-0.278258552914-0.2595867041510.527164991225-0.2109950468360.2132138027630.617521948869-0.225347782275-0.09070874511510.359586682799-0.0986642457980.04829959498230.3045741892270.02666381261220.372967544955-13.4189677962-13.6733952684-22.1392449483
114.99578930047-1.44056151151-0.6184246542974.419729664530.8833231936432.843805946660.3717118695260.294874606105-0.32434636347-0.222984711098-0.3106571082470.208022309317-0.0134215235485-0.0831094011171-0.03886539918460.277237106949-0.0178882213908-0.05460092257570.4097013442510.08831109219060.314110779726-36.677320814410.3659339968-7.87613972095
122.19074792304-1.02365616662-0.9043217428583.143584359560.2456474362342.564478517-0.1420299912980.1018457483510.239770003334-0.07392539213170.0247312316184-0.230457020877-0.07417601287370.1650313020980.1126453714540.253505072214-0.0551116429766-0.06309877677610.3544318978950.1031061140230.363916938409-33.791605172516.5440062383-2.96004718861
135.354842405130.650383155662-0.5568285542783.85842655001-0.865310994933.44108310816-0.1916400461540.395211867285-0.361166239928-0.184909324660.1465307686830.4379808990510.602374120103-0.699963151315-0.008752013921310.366927447372-0.1294095541540.05354797166180.409278849087-0.01742857799740.425461900336-28.1234202929-14.70529656912.47265353204
143.25314620245-0.1468145526310.2171489636232.361513213481.204467627160.649040393819-0.32294710116-0.1216302079770.2452468454110.04511047272830.0856532815388-0.3525376450840.02908310788770.104408515280.2013451329980.316290078969-0.034045575262-0.09806502310010.4075280921830.01874141820250.379121314751-32.295573718314.168283570322.9591511847
153.494178009892.518108124521.573233161979.174944967686.091499337544.77297989263-0.1851245661080.1914929395190.407049124391-0.610485444804-0.0630895946470.572001493214-0.4654696299350.2376607413150.2423224347060.2784521346770.00387277251324-0.06574483281780.3577987005170.04352008830120.271178631372-36.668133240821.721635334213.7163021423
164.433403037350.105064178065-0.4969876365551.960103727742.585688009676.62198813835-0.00408712433778-0.0872652488244-0.1581722051040.445278092742-0.150068322912-0.02594785204240.425461374655-0.1121747070170.1794950354420.314435493065-0.044401826887-0.08907942328190.2929953346950.07598219878050.346157675442-42.155879098814.760648327717.1991230304
172.00900277685-1.60270389203-0.002665068837942.449624817260.1536674803430.447772672638-0.196994674685-0.0694432785726-0.08428773674020.0321556614170.0354862871956-0.04999133730980.1724517889140.01382645671980.1741238150280.375656875235-0.06870128309730.006941568337140.3098795730280.0480222464330.28518395738-30.76537307520.39797696417414.4849648955
186.46027596985-4.06914444456-2.470767071924.059514381161.49519567621.51700366916-0.525575192742-0.419826260259-0.08892426833940.4411785685520.224178067724-0.2889077243180.279148904110.1752941340530.3160326998730.434698784437-0.05793076316210.01962804940330.3974848596630.1060249620010.428707112393-20.8288773268-12.509235169217.5747431547
195.84293927834-3.93418921714-2.072890776048.08407165012.617785889415.93341853957-0.272421083679-0.268042221912-0.4951481676150.4946125964120.182232619322-0.4287917816640.8958179800690.5262089798540.1354296416840.4080290667570.01843840524070.01457511553980.3430290481770.1285372714910.521351996227-15.1933549254-22.622825670715.8719792437
202.491057842390.7326122086041.089015728842.273051297050.4950934338981.78885077939-0.2398133489610.05540427682670.311423272006-0.02478613971520.227172576619-0.321599458237-0.2086685215720.3556094052860.01992499872320.249264731137-0.0538249358995-0.0310433396220.411298513935-0.08818595351820.472418449867-33.7521297629-41.9009799043-38.7902358868
214.005306047740.6682706291172.945154592953.95735805633-0.3076997205393.53035556376-1.25295865581-1.099855514041.794745194331.593419484160.299853084509-1.32542437284-0.987213628625-0.5600668659470.5249874198690.867365616559-0.0752720456765-0.7433342925540.471311682699-0.3733328962211.51119950697-50.1830166434-19.5207183964-40.7746093359
222.78367716347-3.273420658-2.305218569555.300731136660.9053808529694.660775228260.07007629678590.4972992534280.456571731212-0.590950746002-0.0264417611825-0.413140670777-0.09912946026350.130177522729-0.01400407257980.318052451073-0.08281652277910.03702421696420.298708108962-0.01710657460110.282055901212-52.808766353-52.4196214888-54.2142981891
232.1776210527-0.964544437389-0.6591855478882.141003776233.085862243674.91812585548-0.1547514658170.1344787212520.128210310326-0.1931653683220.42263634112-0.6457193531090.08748732812650.407032699507-0.2729628247980.217069972168-0.04737042997380.02233861286360.321969640474-0.05555683376040.363223638581-43.94128461-57.427442188-47.3444374202
246.511769808680.351372446869-1.290072095692.10898096511-1.019075221825.0517451712-0.170110227506-0.07578479107360.126078145802-0.06678687448860.0120240895910.146383022715-0.277934659085-0.09111801342570.1957558837290.210049252722-0.0354812359867-0.02352602493640.200508479838-0.02040337075350.208804404152-52.2313752134-55.2460212362-42.8664436654
252.463482445070.001251135016390.7294092274461.12401083840.1321520653520.857605814743-0.572610880425-0.1746104776580.9255553017920.1193868727080.334221633819-0.14523849401-0.3186844934290.1537399673390.06455860702690.325228273269-0.0770667188744-0.1101642962730.2713960079-0.05960654679130.516336783578-52.6649097426-37.6571844219-48.4934146335
261.916198052842.25273448424-1.171140932983.19103421128-0.4162404834832.3246519947-0.2034520822520.2232873772240.9765030881860.0136724015070.0947875264451-0.845004715061-0.117891794847-0.05291910113850.1664788422130.502727936187-0.120524943482-0.2402233303250.4613843660770.1520455963291.02508093403-58.1072757541-22.0831420749-55.8907812402
270.2411207427380.21681379702-0.06991489423522.010387396160.3248218308420.184190803888-0.404985373780.2087855956251.19378041619-0.24903359157-0.0403469060603-0.605892245512-0.4666643608720.1362304067450.2720518601860.660771494089-0.1933299173-0.2795372836950.523815095420.2082301594951.24232222323-57.3316898878-17.2826438707-57.3530551221
287.573679402826.323981396210.8308440668398.241283038391.560781350862.39395411191-0.2359075083880.385061577418-0.0293269442126-0.5896734638020.2858199221130.02463291187940.00726603890496-0.00534868531414-0.02721099421080.2553564300430.0116622843476-0.01227847703880.2001144909020.02553463021480.153511030732-69.300123508435.979347718-49.3094502055
295.354243452381.518007989120.7520000744772.98624068206-0.2524576019511.46157991541-0.0205061751405-0.174789514770.05028009637080.00562788063282-0.0239832551993-0.0218852515282-0.1256786262220.02756255115960.0482702690350.2228839715360.009181074676760.007693163750110.180434918529-0.001811972677520.169674000161-72.035625254438.7268375393-41.7573399666
303.355408413581.70600708755-0.1570918339421.187309846460.4282298753441.32751016825-0.01520471363980.2936811337170.08432319005540.1901943151140.0964210993605-0.4704715856610.05599825877180.866349531386-0.05976909278480.3855653032160.1120606396390.03148759578410.6650750354310.06778593226340.324355942071-37.926528679939.2576990496-45.9338788686
314.92344472804-2.286405472650.3885130305787.54951142229-1.199392236214.019535356790.4245740847190.2597924578270.0764489970756-0.481741078283-0.365248440360.09484974157010.2171046833550.498353115597-0.09165307960070.2555271850210.02059066602770.03169603103170.4258742734450.06854785125160.271815058645-42.209620874334.2824274125-42.9022654869
323.663839997082.119373320570.4686117610851.4267647021-0.5302783794044.98758403846-0.09453096240810.404996830320.0210479393733-0.185903910160.375936874722-0.7900210221630.6561820721390.66646202973-0.2830453727610.2995126351040.08032125367350.02958849691940.5867294417070.005062884332690.347633504512-36.356948950626.284842633-42.3313137915
337.91424856825-4.49257547897-0.4071420808793.347720399690.1923069996720.01340164695540.6505107497110.6548157263450.142551014836-1.27132702003-0.312307882347-0.2497622302060.535813672380.956234350023-0.1928146009460.6407838680890.2511508339640.04333368943880.8323510509730.03531412930380.437701188275-39.426316081931.4115240143-52.1516165549
343.74827219065-0.0609174285356-0.5555782923030.3788239032750.7024198873522.722684389060.1751833365780.01199666674590.105871768170.0823808007239-0.13355213841-0.299010284303-0.1692501015760.349300103814-0.1018697069890.265142087201-0.0727314717013-0.01649454109590.3168487222010.04745577222620.319751021857-64.011239613928.2883438219-19.6271764699
354.53776589799-1.660348935-4.932538596834.579960143782.525523132535.456551674560.249317554960.161964073755-0.07172062371150.209087133549-0.2404888655970.163628118819-0.339013978429-0.3785999434650.09135835198330.2718070129260.00451249547595-0.01783258436730.3106918974180.04043496394020.254971693044-73.856031101430.6570597563-25.9452860108
362.87392214471-0.3408233742611.119849887260.959365633565-0.2464550133281.170962631780.0704709473312-0.0736515641637-0.07362621516680.0912720723621-0.0820665529641-0.160060371567-0.06063341795920.130065239730.003259861286910.199145492953-0.01800825686020.0338873613960.2330577005630.04162867901630.215830635873-65.092966469424.6647223555-27.358815084
377.248982392544.92454937866-3.247866641875.33988563368-5.259092024587.25205377637-0.08468977985370.5269273748230.571084573397-0.581496347081-0.268164543669-0.7073449166020.03816589732161.063894475180.2813859009040.4042454720970.04080438855730.05321577244830.9128535718970.2019526932310.660382350172-28.222250933136.0618240243-41.8608720408
386.841648345875.05010571991-3.386349762988.13606347399-4.757339227036.455805540340.264145102361-0.3711576461610.6585782789370.418947744207-0.155330109658-0.174176699834-0.4149103830650.514310362246-0.1439328588460.2182717936230.00409430388359-0.06067201302480.4544152277720.02160539425280.412410132066-34.877545266832.2089726715-29.1584566474
395.207101575930.266927212095-0.7276072738372.47064897365-0.6281797481512.3981208571-0.0538160577188-0.1107250116210.3895140300840.3988072622720.0486903381256-0.601430329492-0.3943318375890.5707684493370.03535511705790.29773710029-0.026823457289-0.08097309035350.4422820269380.02064900824070.41854974148-38.48115218632.7850215317-29.2979687752
404.869673533571.45623951599-0.8679606037422.048030863530.09083238665210.2624533671470.171899429046-0.1801026807240.4359742916040.249122337564-0.544952997012-0.709424651316-0.5481059320071.161539402360.3554667268420.372675182869-0.178104624193-0.05945417245650.9381152508440.1512591764550.7595565208-26.054770287835.5526832128-31.2185486656
412.397316596830.368852278905-1.123464873741.74283082912-0.06800259449242.435468458410.0802382873268-0.276379877337-0.07602787749530.176952367951-0.04678519112640.03660898754870.03270245231840.0213259952411-0.04448200012040.200092638521-0.0433535244346-0.00190875655450.2952613111960.03804088829410.2140708617783.608087242677.75050575414-7.61245187986
423.19311054228-1.08650067123-1.090860325151.756025424540.08683382603072.1990223288-0.0903110087120.03529477465250.4587739777150.471396977918-1.202494143611.578694964080.0454228650019-0.8427024250581.231532255590.419607613382-0.1023641293230.02247187982970.9632175864-0.2889367343010.795272031198-10.444472714923.533003393218.5290752349
438.847519325241.196906699580.3951063679636.5879483377-1.012699798744.51782988752-0.4252888387311.225604238330.494195626574-0.429339017048-0.4664837999860.95558581543-0.157906929427-0.4177788034110.8617759465560.424981597108-0.0273027041899-0.070681590481.04789883099-0.2731275470420.778496359955-5.896196228527.951127986214.7150469825
441.88917263524-0.07514603528280.7728020205785.169691261871.789094775953.03377136160.00495403222048-0.256203576556-0.1498226333310.5220762505160.0998758250810.07074862619590.2818139623660.048716186283-0.1616784107010.300019024503-0.0295575422963-0.05531154398920.5512920660760.137668168640.37244001435424.7006750611.25751660188.61773836241
457.81269637597-7.88949031528-2.175933897238.852568710011.103064337862.504756461060.3857180040270.274786577507-0.398168725987-0.249719139452-0.5451906962340.1155357418620.079954761002-0.09849541523390.2039828533860.244331785956-0.0505688287535-0.07056623324110.4092767128960.005332602575790.33226589369722.06542726867.0174792423-2.20866592823
461.583699672672.817212773680.5850785959266.162287581320.6695281866884.20843370419-0.0278262131655-0.1651130561980.2482084836150.027190950756-0.0489769175947-0.276550065425-0.05903316759340.1574144013630.07657386544460.174095888876-0.0152100663615-0.01559754075890.3655890863110.02010429779310.26205972402323.631818767316.4538957734-1.65195786773
470.4849427856410.6600278465131.126943216964.43873090044.748536598186.81384457597-0.00843424272605-0.299331499750.09972476633150.212628744423-0.096305841991-0.04362033677630.2066423834170.03488034097770.07951412348160.185617105429-0.0200069946317-0.0402263900990.4640654733660.03183980307650.32802199581518.915310574216.09414193596.45055977748
487.20919979940.648368099677-3.237577456312.31038439772-0.9575696078543.07766874163-0.436441455168-0.996980971611-0.06352433266040.5566606923560.1606103507720.3744101748280.0773185532919-0.03019326699130.2161737958370.4812608729530.02292361592670.08408841800050.884004280545-0.1312297552510.479720868301-0.27396637323824.484840176327.889281235
497.341325606380.479916923643-2.857852016671.93648498901-0.9615621662731.382031322020.122527084132-2.379943271320.9976516817130.4075737906610.02745806200770.53060978207-0.1319225227570.503776023678-0.1610002354060.6599687079140.06231419202120.1097217403041.43933105873-0.2912516394060.6445019421971.8672939159329.803090094936.0011597187
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'H' and (resid 1 through 108 )HA1 - 1081 - 111
22chain 'H' and (resid 109 through 142 )HA109 - 142112 - 139
33chain 'H' and (resid 143 through 222 )HA143 - 222140 - 221
44chain 'L' and (resid 1 through 18 )LB1 - 181 - 18
55chain 'L' and (resid 19 through 38 )LB19 - 3819 - 38
66chain 'L' and (resid 39 through 75 )LB39 - 7539 - 75
77chain 'L' and (resid 76 through 112 )LB76 - 11276 - 114
88chain 'L' and (resid 113 through 149 )LB113 - 149115 - 151
99chain 'L' and (resid 150 through 162 )LB150 - 162152 - 164
1010chain 'L' and (resid 163 through 213 )LB163 - 213165 - 215
1111chain 'H2' and (resid 1 through 33 )H2C1 - 331 - 33
1212chain 'H2' and (resid 34 through 119 )H2C34 - 11934 - 121
1313chain 'H2' and (resid 120 through 222 )H2C120 - 222122 - 221
1414chain 'L2' and (resid 1 through 25 )L2D1 - 251 - 27
1515chain 'L2' and (resid 26 through 38 )L2D26 - 3828 - 40
1616chain 'L2' and (resid 39 through 75 )L2D39 - 7541 - 77
1717chain 'L2' and (resid 76 through 127 )L2D76 - 12778 - 131
1818chain 'L2' and (resid 128 through 173 )L2D128 - 173132 - 177
1919chain 'L2' and (resid 174 through 213 )L2D174 - 213178 - 217
2020chain 'H3' and (resid 1 through 143 )H3E1 - 1431 - 136
2121chain 'H3' and (resid 144 through 222 )H3E144 - 222137 - 215
2222chain 'L3' and (resid 1 through 25 )L3F1 - 251 - 25
2323chain 'L3' and (resid 26 through 38 )L3F26 - 3826 - 38
2424chain 'L3' and (resid 39 through 75 )L3F39 - 7539 - 77
2525chain 'L3' and (resid 76 through 127 )L3F76 - 12778 - 131
2626chain 'L3' and (resid 128 through 149 )L3F128 - 149132 - 153
2727chain 'L3' and (resid 150 through 213 )L3F150 - 213154 - 217
2828chain 'H4' and (resid 1 through 33 )H4G1 - 331 - 35
2929chain 'H4' and (resid 34 through 119 )H4G34 - 11936 - 121
3030chain 'H4' and (resid 120 through 142 )H4G120 - 142122 - 139
3131chain 'H4' and (resid 143 through 183 )H4G143 - 183140 - 180
3232chain 'H4' and (resid 184 through 198 )H4G184 - 198181 - 195
3333chain 'H4' and (resid 199 through 222 )H4G199 - 222196 - 219
3434chain 'L4' and (resid 1 through 25 )L4H1 - 251 - 25
3535chain 'L4' and (resid 26 through 38 )L4H26 - 3826 - 38
3636chain 'L4' and (resid 39 through 112 )L4H39 - 11239 - 114
3737chain 'L4' and (resid 113 through 127 )L4H113 - 127115 - 129
3838chain 'L4' and (resid 128 through 149 )L4H128 - 149130 - 151
3939chain 'L4' and (resid 150 through 173 )L4H150 - 173152 - 175
4040chain 'L4' and (resid 174 through 212 )L4H174 - 212176 - 214
4141chain 'H5' and (resid 1 through 119 )H5I1 - 1191 - 119
4242chain 'H5' and (resid 120 through 142 )H5I120 - 142120 - 137
4343chain 'H5' and (resid 143 through 222 )H5I143 - 222138 - 217
4444chain 'L5' and (resid 1 through 25 )L5I1 - 251 - 25
4545chain 'L5' and (resid 26 through 38 )L5I26 - 3826 - 38
4646chain 'L5' and (resid 39 through 75 )L5I39 - 7539 - 75
4747chain 'L5' and (resid 76 through 112 )L5I76 - 11276 - 112
4848chain 'L5' and (resid 113 through 187 )L5I113 - 187113 - 187
4949chain 'L5' and (resid 188 through 213 )L5I188 - 213188 - 213

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