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- PDB-8t7f: Structure of the S1 variant of Fab F1 -

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Basic information

Entry
Database: PDB / ID: 8t7f
TitleStructure of the S1 variant of Fab F1
Components
  • S1 variant of Fab F1 heavy chain
  • S1 variant of Fab F1 light chain
KeywordsIMMUNE SYSTEM / enhanced crystallization / EphA2 binding / engineered protein / Fab
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.5 Å
AuthorsSinger, A.U. / Bruce, H.A. / Enderle, L. / Blazer, L. / Adams, J.J. / Sicheri, F. / Sidhu, S.S.
Funding support1items
OrganizationGrant numberCountry
Other private
Citation
Journal: Protein Sci. / Year: 2024
Title: Engineered antigen-binding fragments for enhanced crystallization of antibody:antigen complexes.
Authors: Bruce, H.A. / Singer, A.U. / Filippova, E.V. / Blazer, L.L. / Adams, J.J. / Enderle, L. / Ben-David, M. / Radley, E.H. / Mao, D.Y.L. / Pau, V. / Orlicky, S. / Sicheri, F. / Kurinov, I. / ...Authors: Bruce, H.A. / Singer, A.U. / Filippova, E.V. / Blazer, L.L. / Adams, J.J. / Enderle, L. / Ben-David, M. / Radley, E.H. / Mao, D.Y.L. / Pau, V. / Orlicky, S. / Sicheri, F. / Kurinov, I. / Atwell, S. / Kossiakoff, A.A. / Sidhu, S.S.
#1: Journal: J.Mol.Biol. / Year: 2018
Title: Locking the Elbow: Improved Antibody Fab Fragments as Chaperones for Structure Determination.
Authors: Bailey, L.J. / Sheehy, K.M. / Dominik, P.K. / Liang, W.G. / Rui, H. / Clark, M. / Jaskolowski, M. / Kim, Y. / Deneka, D. / Tang, W.J. / Kossiakoff, A.A.
#2: Journal: Plos One / Year: 2020
Title: Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing.
Authors: Lieu, R. / Antonysamy, S. / Druzina, Z. / Ho, C. / Kang, N.R. / Pustilnik, A. / Wang, J. / Atwell, S.
History
DepositionJun 20, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 22, 2023Provider: repository / Type: Initial release
Revision 1.1Jan 10, 2024Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.title ..._citation.journal_volume / _citation.title / _citation.year / _citation_author.name
Revision 1.2Oct 23, 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

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Assembly

Deposited unit
C: S1 variant of Fab F1 heavy chain
G: S1 variant of Fab F1 light chain
A: S1 variant of Fab F1 heavy chain
B: S1 variant of Fab F1 light chain
D: S1 variant of Fab F1 heavy chain
E: S1 variant of Fab F1 light chain
F: S1 variant of Fab F1 heavy chain
H: S1 variant of Fab F1 light chain
I: S1 variant of Fab F1 heavy chain
J: S1 variant of Fab F1 light chain
K: S1 variant of Fab F1 heavy chain
L: S1 variant of Fab F1 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)293,53616
Polymers292,86712
Non-polymers6694
Water00
1
C: S1 variant of Fab F1 heavy chain
G: S1 variant of Fab F1 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,0503
Polymers48,8112
Non-polymers2381
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: S1 variant of Fab F1 heavy chain
B: S1 variant of Fab F1 light chain


Theoretical massNumber of molelcules
Total (without water)48,8112
Polymers48,8112
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
D: S1 variant of Fab F1 heavy chain
E: S1 variant of Fab F1 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,1464
Polymers48,8112
Non-polymers3342
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
F: S1 variant of Fab F1 heavy chain
H: S1 variant of Fab F1 light chain


Theoretical massNumber of molelcules
Total (without water)48,8112
Polymers48,8112
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
I: S1 variant of Fab F1 heavy chain
J: S1 variant of Fab F1 light chain


Theoretical massNumber of molelcules
Total (without water)48,8112
Polymers48,8112
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
K: S1 variant of Fab F1 heavy chain
L: S1 variant of Fab F1 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,9073
Polymers48,8112
Non-polymers961
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)80.757, 189.456, 216.468
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and ((resid 1 through 2 and (name N...
d_2ens_1(chain "C" and ((resid 1 through 2 and (name N...
d_3ens_1(chain "D" and ((resid 1 through 2 and (name N...
d_4ens_1(chain "F" and ((resid 1 through 2 and (name N...
d_5ens_1(chain "I" and ((resid 1 through 2 and (name N...
d_6ens_1(chain "K" and ((resid 1 through 2 and (name N...
d_1ens_2(chain "B" and (resid 4 through 54 or resid 74...
d_2ens_2(chain "E" and (resid 4 through 17 or (resid 18...
d_3ens_2(chain "G" and (resid 4 through 17 or (resid 18...
d_4ens_2(chain "H" and (resid 4 through 23 or (resid 24...
d_5ens_2(chain "J" and (resid 4 through 23 or (resid 24...
d_6ens_2(chain "L" and (resid 4 through 17 or (resid 18...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1GLUGLUPROPROAC1 - 1501 - 142
d_12ens_1THRTHRPROPROAC159 - 237151 - 229
d_21ens_1GLUGLUPROPROCA1 - 1501 - 142
d_22ens_1THRTHRPROPROCA159 - 237151 - 229
d_31ens_1GLUGLUPROPRODE1 - 1501 - 142
d_32ens_1THRTHRPROPRODE159 - 237151 - 229
d_41ens_1GLUGLUPROPROFG1 - 1501 - 142
d_42ens_1THRTHRPROPROFG159 - 237151 - 229
d_51ens_1GLUGLUPROPROII1 - 1501 - 142
d_52ens_1THRTHRPROPROII159 - 237151 - 229
d_61ens_1GLUGLUPROPROKK1 - 1501 - 142
d_62ens_1THRTHRPROPROKK159 - 237151 - 229
d_11ens_2METMETILEILEBD4 - 544 - 48
d_12ens_2SERSERARGARGBD74 - 22960 - 213
d_21ens_2METMETSERSEREF4 - 264 - 26
d_22ens_2VALVALILEILEEF29 - 5429 - 48
d_23ens_2SERSERARGARGEF74 - 22960 - 213
d_31ens_2METMETSERSERGB4 - 264 - 26
d_32ens_2VALVALILEILEGB29 - 5429 - 48
d_33ens_2SERSERARGARGGB74 - 22960 - 213
d_41ens_2METMETSERSERHH4 - 264 - 26
d_42ens_2VALVALILEILEHH29 - 5429 - 48
d_43ens_2SERSERARGARGHH74 - 22960 - 213
d_51ens_2METMETSERSERJJ4 - 264 - 26
d_52ens_2VALVALILEILEJJ29 - 5429 - 48
d_53ens_2SERSERARGARGJJ74 - 22960 - 213
d_61ens_2METMETSERSERLL4 - 264 - 26
d_62ens_2VALVALARGARGLL29 - 22929 - 213

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(-0.994357398402, 0.105958528353, -0.00511414826382), (0.105980969338, 0.994358703559, -0.00433621899005), (0.00462583845462, -0.00485375382419, -0.999977521094)-36.9353308606, 2.55181674948, 107.675819678
2given(0.991436622514, -0.130545512694, -0.00336045431744), (-0.0700815229741, -0.510172777953, -0.857211943905), (0.11019076039, 0.8501068202, -0.51495280422)-4.98503007365, -11.5164814898, 115.876387741
3given(0.991778346736, -0.0656117097133, 0.109867258521), (-0.127934174442, -0.488745926122, 0.862994940141), (-0.00292539848038, -0.869955471991, -0.493121606499)-8.41952368174, -104.718413299, 48.3541815939
4given(-0.994074057264, 0.0606104568165, -0.090239355042), (0.0458334425366, -0.519040232962, -0.853520083016), (-0.0985700979971, -0.852598152174, 0.513186444374)-34.5322847959, -9.72074217691, -7.80156738262
5given(-0.999516590054, -0.0309823572684, 0.00258452021292), (0.0174029509561, -0.488667471182, 0.872296532096), (-0.0257628318448, 0.871919833555, 0.48897042891)-42.8770363065, -103.055665571, 60.2092857653
6given(0.990689896925, -0.13592198692, 0.00766430703413), (-0.0628612793211, -0.506659744502, -0.859851360913), (0.120755901275, 0.851364267968, -0.510486920043)-6.522114063, -11.0472940174, 115.785308763
7given(-0.993613213307, 0.110912633458, -0.0207646353302), (0.110919557007, 0.993829048129, 0.000821564091854), (0.020727619602, -0.00148688721499, -0.99978405416)-35.1229959065, 2.27031766154, 108.107229575
8given(0.989344006546, -0.0855662742987, 0.11780003996), (-0.14466588854, -0.486365314844, 0.861696327722), (-0.0164382908161, -0.869555744745, -0.493561130333)-10.1536723969, -104.745123135, 48.1362976472
9given(-0.994193344102, 0.051335506372, -0.0945740996685), (0.0532400622214, -0.529110004919, -0.846881395751), (-0.0935151876288, -0.84699897785, 0.523304539635)-34.2985501494, -10.7650210235, -8.51494009738
10given(-0.99963667132, -0.0263080474815, -0.0058661734268), (0.00778733974528, -0.490237718233, 0.871553978226), (-0.0258047029174, 0.871191635784, 0.490264470513)-41.9840070528, -103.458123162, 60.1180100101

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Components

#1: Antibody
S1 variant of Fab F1 heavy chain


Mass: 25332.188 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Details: engineered Fab from phage display / Source: (gene. exp.) Homo sapiens (human) / Plasmid: pSCSTa / Cell line (production host): Expi293 / Production host: Homo sapiens (human)
#2: Antibody
S1 variant of Fab F1 light chain


Mass: 23479.033 Da / Num. of mol.: 6 / Mutation: Q165S, K167Y, Q217A
Source method: isolated from a genetically manipulated source
Details: Fab produced by randomization of CDR regions and selected by phage display
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pSCSTa / Cell line (production host): Expi293 / Production host: Homo sapiens (human)
#3: Chemical ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES


Mass: 238.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H18N2O4S / Feature type: SUBJECT OF INVESTIGATION / Comment: pH buffer*YM
#4: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4 / Feature type: SUBJECT OF INVESTIGATION
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: 2.83 Å3/Da / Density % sol: 56.49 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 20% PEG3350, 200 mM ammonium sulfate, 100 mM Bis-Tris HCl, pH 6.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-E / Wavelength: 0.97918 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Nov 24, 2020 / Details: Mirrors
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 3.5→95.04 Å / Num. obs: 40200 / % possible obs: 93.1 % / Redundancy: 6.7 % / Biso Wilson estimate: 91.74 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.178 / Rpim(I) all: 0.074 / Rrim(I) all: 0.193 / Net I/σ(I): 7.9
Reflection shellResolution: 3.5→3.64 Å / Redundancy: 6.7 % / Rmerge(I) obs: 1.001 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 4729 / CC1/2: 0.789 / Rpim(I) all: 0.411 / % possible all: 99

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
PHENIX1.20.1_4487refinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3DVN

3dvn


Resolution: 3.5→94.73 Å / SU ML: 0.5512 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 34.0687
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.306 1909 4.81 %
Rwork0.2426 37818 -
obs0.2457 39727 92.92 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 96.55 Å2
Refinement stepCycle: LAST / Resolution: 3.5→94.73 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18925 0 40 0 18965
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005219458
X-RAY DIFFRACTIONf_angle_d0.996426655
X-RAY DIFFRACTIONf_chiral_restr0.05223030
X-RAY DIFFRACTIONf_plane_restr0.00783396
X-RAY DIFFRACTIONf_dihedral_angle_d16.41436456
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2CAX-RAY DIFFRACTIONTorsion NCS0.821858333969
ens_1d_3CAX-RAY DIFFRACTIONTorsion NCS0.885436182616
ens_1d_4CAX-RAY DIFFRACTIONTorsion NCS0.90758503456
ens_1d_5CAX-RAY DIFFRACTIONTorsion NCS0.840924331263
ens_1d_6CAX-RAY DIFFRACTIONTorsion NCS0.913377162534
ens_2d_2DBX-RAY DIFFRACTIONTorsion NCS1.15876365001
ens_2d_3DBX-RAY DIFFRACTIONTorsion NCS1.11143077976
ens_2d_4DBX-RAY DIFFRACTIONTorsion NCS1.19254338191
ens_2d_5DBX-RAY DIFFRACTIONTorsion NCS1.2618909854
ens_2d_6DBX-RAY DIFFRACTIONTorsion NCS1.28649475367
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.5-3.590.42061390.33452818X-RAY DIFFRACTION99.83
3.59-3.680.4154680.35811394X-RAY DIFFRACTION48.25
3.69-3.790.37981330.35382764X-RAY DIFFRACTION96.92
3.79-3.920.4387910.3261670X-RAY DIFFRACTION58.78
3.92-4.060.37561520.29982841X-RAY DIFFRACTION98.32
4.06-4.220.3521450.26732868X-RAY DIFFRACTION99.93
4.22-4.410.27261630.23812850X-RAY DIFFRACTION99.87
4.41-4.640.27311480.21372880X-RAY DIFFRACTION99.97
4.64-4.930.27621580.21712861X-RAY DIFFRACTION99.6
4.93-5.310.28161420.22292924X-RAY DIFFRACTION99.9
5.31-5.850.31041280.23352937X-RAY DIFFRACTION99.93
5.85-6.690.28641260.2572953X-RAY DIFFRACTION99.84
6.69-8.430.30591510.23562960X-RAY DIFFRACTION99.9
8.43-94.730.2611650.18473098X-RAY DIFFRACTION99.21
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)
12.81027558531-1.20850613682-0.9122764914964.53345172694.061184423613.44171803558-0.36680538168-0.72846585705-0.1028665550090.967155276010.688211069815-0.3322724717550.9821871257991.35253934347-0.3054317481390.6436310326930.065148159236-0.02601061955840.8685416166640.1570281704420.537058953199-33.1336932749-46.975714052237.0086947929
24.09200925865-1.97345815166-2.717554933362.818037770983.031875709916.66808857971-0.4278810698450.009240218363020.12696071618-0.208021180958-0.0189692188868-0.007546048947580.02458786098870.1751734219990.454388269570.6417336032190.00379385136959-0.07414954137060.3225397512090.1039214403650.612361294251-43.0760635743-44.232075790634.5798710003
37.66062967009-3.83386782512-7.128907578692.857576525593.569302262518.78054466042-0.05242121513920.110577030776-0.1923215674120.0132052584293-0.345842205426-0.159498092516-0.00203281318964-0.06266860462970.3847397274140.4330435965380.0219376510356-0.06122100094670.477378186040.08327433259930.543960526811-40.5019434105-45.895671219933.830321662
42.75722264163-1.48812012291-1.320829751887.4734970053-0.68932321153.85190242064-0.02897517972810.2883080565990.3778888363870.155487174678-0.118645344685-0.88550445535-0.2799838652670.762195789130.1773877870560.521897720036-0.00657964733054-0.07522141409090.9262137794080.04846651277110.599907392459-17.7796292305-41.73884461484.65999230682
55.11816761121.68131391439-1.872621140855.42487100941-3.13584719946.905532908920.3929241196660.1496964842761.520572530450.155558610903-0.004745130550190.548487849989-1.75712973317-0.596626641903-0.3726564623231.142538945430.1878542231220.1266822317550.5940001665650.01699304411950.711767246056-44.3581802879-26.513721680127.5620516328
62.1189341647-0.572438102361-1.300357859245.76604648837-0.564114241177.439604915820.2997536635130.427335086610.181071683834-0.0300971135244-0.418491731511-0.372248965673-0.518193412878-0.1520962083460.1135886835070.427105292225-0.00739970910659-0.008007714711490.7610158997340.1749501193360.498471152127-31.0467257827-36.475763619-2.33961828998
75.297618813882.63207712659-1.539803447142.11836037818-1.56008995285.72923777761-0.5433154150340.368277099280.0830635232514-0.2130439674160.506677501769-0.04044776045750.478462146754-1.297474403210.1583897224260.639575574098-0.1288721091860.01978455562610.914149396708-0.1530133470110.612071797287-11.6790192732-50.483186048976.6858525952
86.29675912550.862104946736-2.427137261932.57538533551-1.325130019927.98081704453-0.2443636105730.700612117343-0.589474119258-0.3448094210030.291479337935-0.124871962429-0.0425269230256-0.88920209637-0.04652265653570.7207638537-0.0338570171757-0.04296356795220.672111928869-0.1466439432810.537062246658-1.9723596164-46.599033872670.5092194003
94.92150035766-1.88184266323-4.264631185229.16405501767-4.099601107986.95174947050.02369586411490.684523278795-0.892016345894-0.668605282148-0.777589400353-0.1032685708580.7452960473210.4933289094790.7031161771270.594126152994-0.1193272684320.1188265655810.773975691914-0.1538373579180.762454180068-2.85445645833-54.657082632674.7433041543
109.248051249610.615746672479-4.72507653874.66360841089-2.216686301076.441892681160.08687177932320.7005044655180.570213029376-0.44482525862-0.2396649639470.3097911965720.5303557668510.6837530831620.1557935438060.6885004772790.098490961442-0.145431083230.801513452693-0.0761089045510.5018111898015.45574400509-40.78444052967.2926128466
113.66518786656.12490916253-7.42656592899.40271721557-6.127829292619.003621001630.983401242557-0.069918492970.6142946100040.2990539506370.0920516853741.294609537860.218390794547-0.643349578298-0.8835961252830.715823657943-0.127535262782-0.1091399615361.094999526840.1592218344150.72274028336-12.1220762036-49.0382855883.9335434771
125.36160009919-5.85088148644-4.733637387335.76643336625.085731758194.25608045099-0.308183330557-0.08851933715320.09643063330661.39104049188-0.236201084412-0.4595127307490.862405503159-0.6069485534040.2281350300410.950219179827-0.05242454301280.01500616368471.66916629633-0.1234942597450.661598701482-22.6814362567-42.1806886429108.189099916
138.422938807265.12018519131-0.3328796156278.17130175203-1.827761088033.98584634046-1.76148591136-1.086282395341.668751696050.05180693797062.528693708211.456152706970.192811345518-0.770819070468-0.4392986325330.9659549788930.364345838863-0.1027554235551.84271800734-0.03718999826460.748788560019-24.1896189106-43.735175785995.4144661014
147.24884170359-3.76164835866-3.513366566637.582004149892.630920217211.7994776577-0.685969486223-1.1431193261-0.9486352974181.770062838230.6956161186961.09462405203-0.2506287842720.4969308497420.03260488194640.8246340296490.0823465905736-0.1088652389491.038268664580.1654926367820.643872057164-17.3689735584-41.474879497399.5554545075
154.82079369128-1.23723500347-2.720327699622.567274291032.168657405732.1336910103-0.514437310911-1.173652671230.5865266982881.303403212710.4849572594561.507591486930.3354624546320.3036719312420.06127034170930.994417462403-0.0192550983348-0.09192544267441.67131047569-0.3163658430161.14680740185-22.88471265-36.1917244735105.656591239
169.60471828185-5.0679498267-5.353283136547.56546588362.300811862672.690588521850.2669445810260.414582913701-0.643490495313-0.383352605561-1.531572436081.92908356742-1.60613053407-1.7182424320.9954951537430.8532089738590.0221448375866-0.002539865253181.70742346013-0.1552593891720.829902486134-30.3700141173-43.0925096922103.529955585
174.40542549856-1.84378945416-1.451885275892.884582950881.142329442766.179732201120.2428623915040.1752073486641.09168365915-0.2957469043970.258744734497-0.909627376034-1.558407672430.0821084033143-0.4757370270681.90747947967-0.1506015851880.3209629522510.677639107542-0.1184765846941.008188490383.14016617046-26.894204449181.6168514231
183.16946033402-1.38144122396-2.628589380371.740476010052.861918057168.796388003610.574770429256-0.419777545553-0.0562032900338-0.558316470078-0.2711576503830.100566243512-2.25453550813-0.49392792056-0.3446853277421.10828487734-0.0603232704044-0.1553773606561.08087152018-0.07009060400560.607352535999-5.73006389774-37.797692054395.9111760408
194.829240198841.77509431333-1.859884851577.0143384090.3372928697577.939164310490.671110623049-0.8520639242470.1127069363440.383152306618-0.136378770529-0.7610641603-1.252315546491.184781948-0.4598832357530.845969739082-0.1260887302840.04547883870471.1400484497-0.126131324450.56813119239-9.62120297495-37.6602680424111.565732554
202.236856293140.6106415931381.813992875195.236591023136.417784511982.06707139926-1.33862967401-0.247806772769-0.448835995364-0.381735323437-1.336224600050.906223537075-1.03175563759-0.7514247354722.328075095080.453062017474-0.0242311906608-0.07023678417530.8710419585040.2446774742520.709962394307-10.2249323175-50.27161062832.5652988303
214.247652988752.504923527793.619855301514.472696868274.265282662436.12149218468-0.193575906218-0.2055970951650.3118607231770.0615135176658-0.3357636365280.482049987377-0.343717572669-0.692641186180.5111074902010.4922097548850.001549260425570.04915638609270.5313387639670.0538565671620.455254599354-4.87818837934-47.288012581640.6453481742
224.180881363632.357868171354.28697821324.362970754443.920091713575.680526307280.07847912176290.276875483349-0.310201938129-0.305538591101-0.106305456683-0.657544489606-0.1747734759660.352194140529-0.1502086745140.4150221675950.08315495017140.08484412446950.623346829110.1627627853460.4841561496693.36256325428-48.863451005238.8645924247
234.651518859363.869959816431.978484195794.946566057410.061820277094.40904953037-0.07783566257280.6150549468710.204950856058-0.1498381392030.3383978857680.482241249259-0.5840348927630.611952621035-0.06963851871180.4814057526680.0104717041302-0.1613395947180.5930474159340.1730158258320.51996952001-1.55684572558-49.050221322632.3193246121
244.30716302523.138738419451.921526353434.157542442361.871604710372.170230627250.474853402847-0.2974501898640.06010254091410.471059498541-0.05087136411590.1595047303760.417430238485-0.0595667474186-0.3295233135510.565255225050.124116721939-0.02235927720840.5651695011320.03547407979140.6094652499615.30494167223-48.47159937349.0386209774
255.308545913872.36303815431.012994989574.233378684821.902344862493.07537464582-0.06374338041660.546434249744-0.282567279212-0.08185273536960.3221727191110.9074730642760.250454324455-0.0909428304778-0.223236342490.6405352294310.0231308112982-0.2188747206130.6544401235060.168151480090.829100352673-20.2344228769-72.270400791723.0860698054
261.904400537882.52127547346-0.2627579084362.66999516074-0.5776385037271.509567153471.121106588890.554140782089-1.712716829440.299880968998-0.8276235197081.199247353051.10483036492-0.242251768635-0.2998987589110.73960716013-0.0546447758107-0.143973689850.9675004895680.1227934669651.36706066939-23.1266379078-78.241214107633.5929818046
271.980905089531.98409876731-0.2672203054374.05631514688-0.3196141070312.45453393443-0.2076830943780.365716288059-0.753723548872-0.5136894838080.636877983280.6782412617630.608489037154-0.65865427694-0.3204203811890.814114557507-0.00753961394635-0.2039246929180.682883552180.1874198866051.03806925949-24.8359524915-76.162004228523.8230206985
287.716322236392.120783548160.62503011831810.0308622821-1.739051201513.21089108399-0.0139513557197-1.23487379851-1.078690823190.6537353116450.112566940944-0.1495466823170.3862619438410.151942640227-0.1100182082460.9006052721160.0805390113467-0.1043764768830.7429203585750.1219729131230.6590212022641.04415784064-67.33434153251.7069359228
291.313867894431.633954795492.61939788163.859724968841.538125274584.093453105790.6354023774450.505648902318-1.051418970760.1329869895260.40960897316-0.5826794206891.294929634330.458060333873-1.046292156730.8966208510370.194216940937-0.2160615633650.682444227673-0.08231705308460.973702689358-8.63574918392-82.216494758328.7328815862
302.13543860112.458431353091.813737635346.46763395582-0.204293170463.199699910630.235996150918-0.4531220413050.3880755568680.544815338047-0.309071139761.18088818513-0.019590845256-0.542353979646-0.002021930302650.4853150280470.1021638997640.07168813810080.691097206388-0.1612200037740.659089129066-5.19093570264-18.063797182554.3889620951
318.57733370933-2.409692518640.3275255492114.57008932901-0.03495715748983.61998117587-0.0559529743496-1.016735405680.8849081567991.031336275990.365317770712-0.496394363857-0.352069930748-0.375358529026-0.2601481563140.6685056205920.143912157607-0.1725611768740.665489117546-0.1789214266050.5691975857122.50792681968-15.727151847957.2116910609
323.8460803493-1.975124990420.719662948866.557304239020.7758083520951.288168864830.341653419885-0.1541962405630.38748364357-0.518826101625-0.3129965670560.146645772360.422368343615-0.363126689036-0.02137952818260.767098957510.0626735427320.04467197035270.616090066631-0.08157762656190.747032527440.977159585101-19.477215844550.1937145825
333.6809712858-0.0507100324178-0.03677220085456.305932376890.3749598151963.51689414307-0.09342622854450.04685612555210.972169351198-0.285577489247-0.03822096377780.30461767409-0.580298220582-0.5302627327370.1294260856010.5707430730730.115943144659-0.05394419475580.687380438448-0.01958666096320.815292395223-18.42668452367.6478931621633.8923067131
342.89082317287-0.666449570494-3.400711289782.79570687005-0.5403936856216.776581155170.9967515443511.260198583390.259325984435-1.70235436968-0.604124849223-0.4593605859270.5856537761180.681089793315-0.3853758633011.17184736710.3481783923070.0199421868811.017405546090.0467235483120.5930356393988.93564397191-18.900391929932.2895835464
354.57426897739-3.739038735852.501685677068.25234655938-2.384646800263.450634038730.9139398733311.60999841577-0.652179433334-0.992793780224-0.5886781824660.3404217303070.3402214775980.584460486187-0.1985281921970.7989257636610.1682785745710.08420717589931.00189465028-0.1801743569440.6458362461394.50638059836-22.621613068935.1448154209
364.96473222041-2.40407045868-2.050918244046.57769880827-3.342257197876.711411963340.5390132373640.9222999719561.89368699223-0.0520164978806-0.822012421694-1.72862873667-0.2390603298650.1880723144890.283423231840.801502627553-0.101685333096-0.1870767617370.8977789920970.2087113927341.14491345523-6.620870383818.1169778739526.0677900093
372.92450745619-0.772128712228-3.039238126248.85753769282-4.139181918665.295644878840.724031832029-0.3258621734271.085245581070.11520742261-1.50457319498-0.835516162036-0.4718307741190.6088681229120.651750491160.715919130383-0.0142932842812-0.06651620393390.8600783404450.2161939875891.11134311876-4.313285701698.7785631278529.8798895222
381.58002593987-2.49521664330.6449331678164.03643114401-0.96180030424.661704115090.7670780353081.109503883261.17735620226-0.144734346263-0.96238221491-0.940207875397-1.543262849631.410340150890.03611926459081.46273577996-0.1652728874320.5263663774021.278993870460.4152871803261.91288448484-2.2565172708616.892511591721.4654320085
398.45294663937-4.220806097083.164244743344.6535750477-1.171397086518.5409913718-0.194272977865-0.7585878990530.1163983981010.6826357261940.194869840235-0.708078628305-0.8303082874710.538655032702-0.0390030058970.500157755433-0.060160480121-0.08391286924630.610794332368-0.1321775348580.522136909791-40.3321161446-46.653698445572.2156138471
404.71193957405-2.17387043593.764167520023.79232733411-2.990686977063.459885279880.0354411874789-0.000900143924509-0.230835394840.2263021240350.1805499505250.23209308274-0.1929125539320.211494705037-0.1104510658050.623806821928-0.173124784001-0.05415402200850.8375672948270.004203904648860.470301897801-43.4180688075-49.225501276767.0443721636
411.99567025178-3.186241734450.902161669684.77005130039-1.95066265274.244906671930.3061144029090.395593564357-1.543319704460.297819833350.059792192047-0.2488694950340.5293867220870.0404002293422-0.3409485511191.00232079089-0.133944248287-0.6412750627921.034651859850.03947188158561.83782975066-22.0946147108-76.983952671483.0695612601
425.18262386674-1.28135375432.385114188273.65616141320.1717676886653.94193327140.940706008250.281572998697-1.52857480547-0.2302589265170.1551898161550.1188259332291.22319253742-0.161481926366-1.096006629410.9510327879550.0483466222053-0.2683599460670.733598840706-0.13626613180.867544787312-50.3928291114-66.014986716659.3526950756
437.84394553601-0.8320455727640.9702319774221.96767950233-1.15943894874.808974063571.617120151282.3927519838-1.51732404042-0.2948015863090.0326117742824-0.2635143550451.405951273541.42400214706-1.584389492670.9414163855060.151229929104-0.1055886854810.872646822008-0.3816618703471.0222282633-40.9327758992-59.664076352154.1001197098
447.15226306714-0.8414503591647.045581407235.54699033224-2.341979543667.286324945761.753941164990.887454921496-3.23566417803-1.222492553440.1341385594430.4144585491860.2175015693820.542605712125-1.72080854351.14446321290.301825644615-0.3546575899850.950692322642-0.2295172029591.48350161015-46.6982991339-67.171910889552.8568645817
456.73711940686-2.54276121873-1.628534439123.841718137211.905345704392.953380445270.06722763075171.98121289535-0.6080614816940.490248376939-1.11731021121-0.1427877906570.281433208207-1.895621132280.8880139853060.8230102164180.139071823104-0.2103808983230.81258360399-0.1884007433270.707342437986-50.4727924929-54.837969697863.870748609
461.89746598029-4.282925426812.399406650885.98040086173-2.058716253130.6277167793961.13759310812-0.888353396619-2.88879720540.02850633306710.4794439460091.029187207460.7685977159470.0257731757943-1.408746594511.147617524-0.149640501556-0.6425760264131.146520838230.2353061518122.15738354652-35.938976852-82.358387877172.0129544052
473.16667067072-0.6481716861431.082241037673.877939817210.3756060797415.92727151170.355389258294-0.0310523820957-2.007897707430.915106556504-0.2947292730490.1230070537010.9445963286-0.5282463080130.06361557596991.2742951778-0.441713346894-0.6403166571451.251062466750.4056221553942.33234579699-33.3977925323-83.278621409384.0558057709
481.53251013288-0.04766195845160.2683849585625.71326177495-1.718259510387.4616455481-0.650884732627-0.827343381208-2.821677714070.01260592321720.9152634215590.7518678446470.72818446258-2.33806422166-0.2827541263171.00862279564-0.274582564756-0.4019075982231.992014488850.4121484663432.7390051524-40.418120909-83.447471031986.7909782267
492.04019883372.18913487972-0.3900282789278.34091975734-0.9280599919065.959040160340.89917927711.13324160379-0.352074342913-0.1067394145931.32287120787-0.1138650340531.99574353353-0.357056982943-2.00807281120.8985071665450.0645538271451-0.5640612400521.21946112865-0.2282542418781.74607708545-32.7511283305-80.567088166872.0664954307
503.17195068073-2.41906154318-1.116306898082.188466928161.291301483136.007851376120.286303241517-0.386271459655-0.8933144532012.16578185934-0.9044159712790.04726938165230.183642522845-1.525963562940.4085182511952.02588950475-0.681897214534-0.5549494146831.177257056050.6163577677712.05191343488-37.094128293-90.538136412988.6155756748
517.363658161284.694187042930.7500376307136.2098298144-0.3504508748282.716182457540.08624746131620.5140441618070.152304606656-0.1133934010890.162748039250.06275184998160.2278933125630.414695888266-0.2381062288660.6750185144820.048631023272-0.07603706119990.614171221865-0.04350119071330.404615349649-37.1407250833-15.188166713652.9436058587
527.650496692798.49678464250.39572817419.493614382020.7789012139690.363836081648-0.102727157841-1.071801443880.762866944423-0.0184576980463-0.5004315240120.7470285668970.4355977722350.3720317177380.6620391158160.8546888686560.2894185728470.00815211567520.8463353141160.05967594176660.764217186166-40.8459016749-17.762701826557.636257679
530.2388748617551.14333119833-2.202580561334.162212076661.162106027566.67760373672-0.128402692868-1.056683108570.06522481318260.0819883767180.107299341489-0.3687380337250.1247383079881.482321900150.05435453994970.7067891983560.305794118004-0.01929949406621.26054973116-0.2621524464251.07028668645-17.00379780286.6900004983874.5580493525
548.321489990980.711023823371-0.2590196279795.947998487653.49495602976.95548376070.42986290152-1.792341371950.03030357836371.70972822078-0.7696559912420.599935168750.781315317415-1.005481332330.2177830784391.42629237079-0.2482219323770.110540942021.26107742095-0.1140345237810.68051823739-45.0289007625-18.211150709476.6877554127
554.846721195521.349986314231.89159540893.754616101223.017181526042.913022678120.460391723336-1.042935913511.045280240271.24928029666-0.4833756261310.6288230023370.789836122253-0.0504686534402-0.1109525676420.978344219193-0.08813251403810.1114489538480.967979048272-0.05166700809040.595872855363-39.5147029428-6.8982344403874.7629882622
563.841617946681.87410697101-2.718074710093.66543994054-1.591966773958.867131343810.549631394245-0.6699727086731.338317846610.4446332043480.2124917553420.482429792775-1.01006285310.197493195146-0.7285184662340.7163837307470.06455036220670.08423910019160.780954021623-0.4185012715341.31585234356-30.760517482913.238018778281.0565464248
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'C' and (resid 1 through 34 )CA1 - 341 - 33
22chain 'C' and (resid 35 through 67 )CA35 - 6734 - 60
33chain 'C' and (resid 68 through 143 )CA68 - 14361 - 135
44chain 'C' and (resid 144 through 238 )CA144 - 238136 - 226
55chain 'G' and (resid 2 through 116 )GB2 - 1161 - 95
66chain 'G' and (resid 117 through 231 )GB117 - 23196 - 210
77chain 'A' and (resid 1 through 18 )AC1 - 181 - 17
88chain 'A' and (resid 19 through 67 )AC19 - 6718 - 60
99chain 'A' and (resid 68 through 99 )AC68 - 9961 - 91
1010chain 'A' and (resid 100 through 124 )AC100 - 12492 - 116
1111chain 'A' and (resid 125 through 143 )AC125 - 143117 - 135
1212chain 'A' and (resid 144 through 169 )AC144 - 169136 - 156
1313chain 'A' and (resid 170 through 181 )AC170 - 181157 - 168
1414chain 'A' and (resid 182 through 199 )AC182 - 199169 - 186
1515chain 'A' and (resid 200 through 212 )AC200 - 212187 - 199
1616chain 'A' and (resid 213 through 239 )AC213 - 239200 - 226
1717chain 'B' and (resid 4 through 100 )BD4 - 1001 - 72
1818chain 'B' and (resid 101 through 152 )BD101 - 15273 - 124
1919chain 'B' and (resid 153 through 230 )BD153 - 230125 - 202
2020chain 'D' and (resid 1 through 18 )DE1 - 181 - 17
2121chain 'D' and (resid 19 through 45 )DE19 - 4518 - 40
2222chain 'D' and (resid 46 through 67 )DE46 - 6741 - 60
2323chain 'D' and (resid 68 through 106 )DE68 - 10661 - 98
2424chain 'D' and (resid 107 through 130 )DE107 - 13099 - 122
2525chain 'D' and (resid 131 through 181 )DE131 - 181123 - 168
2626chain 'D' and (resid 182 through 191 )DE182 - 191169 - 178
2727chain 'D' and (resid 192 through 237 )DE192 - 237179 - 224
2828chain 'E' and (resid 2 through 100 )EF2 - 1001 - 80
2929chain 'E' and (resid 101 through 229 )EF101 - 22981 - 209
3030chain 'F' and (resid 1 through 45 )FG1 - 451 - 40
3131chain 'F' and (resid 46 through 99 )FG46 - 9941 - 91
3232chain 'F' and (resid 100 through 143 )FG100 - 14392 - 135
3333chain 'F' and (resid 144 through 239 )FG144 - 239136 - 225
3434chain 'H' and (resid 2 through 44 )HH2 - 441 - 37
3535chain 'H' and (resid 45 through 120 )HH45 - 12038 - 98
3636chain 'H' and (resid 121 through 168 )HH121 - 16899 - 146
3737chain 'H' and (resid 169 through 204 )HH169 - 204147 - 182
3838chain 'H' and (resid 205 through 229 )HH205 - 229183 - 207
3939chain 'I' and (resid 1 through 107 )II1 - 1071 - 99
4040chain 'I' and (resid 108 through 143 )II108 - 143100 - 135
4141chain 'I' and (resid 144 through 239 )II144 - 239136 - 224
4242chain 'J' and (resid 3 through 44 )JJ3 - 441 - 36
4343chain 'J' and (resid 45 through 75 )JJ45 - 7537 - 57
4444chain 'J' and (resid 76 through 100 )JJ76 - 10058 - 80
4545chain 'J' and (resid 101 through 116 )JJ101 - 11681 - 96
4646chain 'J' and (resid 117 through 139 )JJ117 - 13997 - 119
4747chain 'J' and (resid 140 through 165 )JJ140 - 165120 - 145
4848chain 'J' and (resid 166 through 183 )JJ166 - 183146 - 163
4949chain 'J' and (resid 184 through 197 )JJ184 - 197164 - 177
5050chain 'J' and (resid 198 through 229 )JJ198 - 229178 - 209
5151chain 'K' and (resid 1 through 107 )KK1 - 1071 - 99
5252chain 'K' and (resid 108 through 143 )KK108 - 143100 - 135
5353chain 'K' and (resid 144 through 239 )KK144 - 239136 - 224
5454chain 'L' and (resid 3 through 100 )LL3 - 1001 - 71
5555chain 'L' and (resid 101 through 139 )LL101 - 13972 - 110
5656chain 'L' and (resid 140 through 229 )LL140 - 229111 - 200

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