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- PDB-7ux5: Structure of PDL1 in complex with FP28136, a Helicon Polypeptide -

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Basic information

Entry
Database: PDB / ID: 7ux5
TitleStructure of PDL1 in complex with FP28136, a Helicon Polypeptide
Components
  • Helicon FP28136
  • Programmed cell death 1 ligand 1
KeywordsIMMUNE SYSTEM / Complex / stapled
Function / homology
Function and homology information


negative regulation of tumor necrosis factor superfamily cytokine production / positive regulation of activated CD8-positive, alpha-beta T cell apoptotic process / negative regulation of CD8-positive, alpha-beta T cell activation / negative regulation of T cell mediated immune response to tumor cell / TRIF-dependent toll-like receptor signaling pathway / negative regulation of CD4-positive, alpha-beta T cell proliferation / STAT3 nuclear events downstream of ALK signaling / negative regulation of interleukin-10 production / negative regulation of activated T cell proliferation / negative regulation of type II interferon production ...negative regulation of tumor necrosis factor superfamily cytokine production / positive regulation of activated CD8-positive, alpha-beta T cell apoptotic process / negative regulation of CD8-positive, alpha-beta T cell activation / negative regulation of T cell mediated immune response to tumor cell / TRIF-dependent toll-like receptor signaling pathway / negative regulation of CD4-positive, alpha-beta T cell proliferation / STAT3 nuclear events downstream of ALK signaling / negative regulation of interleukin-10 production / negative regulation of activated T cell proliferation / negative regulation of type II interferon production / positive regulation of interleukin-10 production / Co-inhibition by PD-1 / positive regulation of T cell proliferation / negative regulation of T cell proliferation / T cell costimulation / response to cytokine / recycling endosome membrane / actin cytoskeleton / cellular response to lipopolysaccharide / early endosome membrane / adaptive immune response / transcription coactivator activity / cell surface receptor signaling pathway / immune response / positive regulation of cell migration / receptor ligand activity / external side of plasma membrane / signal transduction / extracellular exosome / nucleoplasm / plasma membrane
Similarity search - Function
: / CD80-like, immunoglobulin C2-set / CD80-like C2-set immunoglobulin domain / Immunoglobulin V-set domain / Immunoglobulin V-set domain / Immunoglobulin subtype / Immunoglobulin / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold
Similarity search - Domain/homology
N,N'-(1,4-phenylene)diacetamide / Programmed cell death 1 ligand 1
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.35 Å
AuthorsAgarwal, S. / Li, K. / Tokareva, O. / Thomson, T. / Travaline, T. / Wahl, S. / Verdine, G. / McGee, J.
Funding support United States, 1items
OrganizationGrant numberCountry
Other private United States
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2022
Title: De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries.
Authors: Li, K. / Tokareva, O.S. / Thomson, T.M. / Wahl, S.C.T. / Travaline, T.L. / Ramirez, J.D. / Choudary, S.K. / Agarwal, S. / Walkup 4th, W.G. / Olsen, T.J. / Brennan, M.J. / Verdine, G.L. / McGee, J.H.
History
DepositionMay 5, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 28, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 25, 2023Group: 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
A: Programmed cell death 1 ligand 1
C: Programmed cell death 1 ligand 1
B: Helicon FP28136
D: Helicon FP28136
E: Programmed cell death 1 ligand 1
F: Helicon FP28136
G: Programmed cell death 1 ligand 1
H: Helicon FP28136
I: Programmed cell death 1 ligand 1
J: Helicon FP28136
K: Programmed cell death 1 ligand 1
L: Helicon FP28136
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,40518
Polymers101,25212
Non-polymers1,1536
Water00
1
A: Programmed cell death 1 ligand 1
B: Helicon FP28136
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,0673
Polymers16,8752
Non-polymers1921
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Programmed cell death 1 ligand 1
D: Helicon FP28136
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,0673
Polymers16,8752
Non-polymers1921
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: Programmed cell death 1 ligand 1
F: Helicon FP28136
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,0673
Polymers16,8752
Non-polymers1921
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
G: Programmed cell death 1 ligand 1
H: Helicon FP28136
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,0673
Polymers16,8752
Non-polymers1921
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
I: Programmed cell death 1 ligand 1
J: Helicon FP28136
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,0673
Polymers16,8752
Non-polymers1921
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
K: Programmed cell death 1 ligand 1
L: Helicon FP28136
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,0673
Polymers16,8752
Non-polymers1921
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)76.477, 77.882, 127.747
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 18 through 44 or resid 48...
d_2ens_1(chain "C" and (resid 18 through 44 or resid 48...
d_3ens_1(chain "E" and (resid 18 through 44 or resid 48...
d_4ens_1(chain "G" and (resid 18 through 44 or resid 48...
d_5ens_1(chain "I" and (resid 18 through 44 or resid 48...
d_6ens_1(chain "K" and (resid 18 through 70 or resid 72...
d_1ens_2(chain "B" and (resid 1 through 16 or resid 101))
d_2ens_2(chain "D" and (resid 1 through 16 or resid 101))
d_3ens_2(chain "F" and (resid 1 through 16 or resid 101))
d_4ens_2(chain "H" and (resid 1 through 16 or resid 101))
d_5ens_2(chain "J" and (resid 1 through 16 or resid 101))
d_6ens_2(chain "L" and (resid 1 through 16 or resid 101))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1ALAVALA1 - 27
d_12ens_1LEUGLYA31 - 53
d_13ens_1GLULEUA55 - 57
d_14ens_1VALLYSA59 - 72
d_15ens_1GLNASNA74 - 114
d_21ens_1ALAVALB1 - 27
d_22ens_1LEUGLYB31 - 53
d_23ens_1GLULEUB55 - 57
d_24ens_1VALLYSB59 - 72
d_25ens_1GLNASNB74 - 114
d_31ens_1ALAVALG1 - 27
d_32ens_1LEUGLYG31 - 53
d_33ens_1GLULEUG55 - 57
d_34ens_1VALLYSG59 - 72
d_35ens_1GLNASNG74 - 114
d_41ens_1ALAVALJ1 - 27
d_42ens_1LEUGLYJ31 - 53
d_43ens_1GLULEUJ55 - 57
d_44ens_1VALLYSJ59 - 72
d_45ens_1GLNASNJ74 - 114
d_51ens_1ALAVALM1 - 27
d_52ens_1LEUGLYM31 - 53
d_53ens_1GLULEUM55 - 57
d_54ens_1VALLYSM59 - 72
d_55ens_1GLNASNM74 - 114
d_61ens_1ALAGLYP1 - 50
d_62ens_1GLULEUP52 - 54
d_63ens_1VALLYSP56 - 69
d_64ens_1GLNASNP71 - 111
d_11ens_2ASPGLUC1 - 16
d_12ens_2WHLWHLD
d_21ens_2ASPGLUE1 - 16
d_22ens_2WHLWHLF
d_31ens_2ASPGLUH1 - 16
d_32ens_2WHLWHLI
d_41ens_2ASPGLUK1 - 16
d_42ens_2WHLWHLL
d_51ens_2ASPGLUN1 - 16
d_52ens_2WHLWHLO
d_61ens_2ASPGLUQ1 - 16
d_62ens_2WHLWHLR

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(0.375700324402, 0.179660712287, -0.909159664033), (0.196239672495, -0.974205036856, -0.111420541655), (-0.905725817885, -0.136552461071, -0.40126570772)-15.1273950397, -9.41534241741, -25.3657835081
2given(-0.534470599955, -0.281758083762, -0.796839732957), (-0.453172211049, -0.700284483516, 0.551576458235), (-0.713425626759, 0.65590702419, 0.246596534245)22.9465706958, -8.71977870723, -28.0436376011
3given(0.584561943154, -0.34618883027, 0.73378513777), (0.263768024292, -0.77418765244, -0.575378056734), (0.767276849629, 0.529893170937, -0.361247094684)7.20329250665, -13.6514894891, -69.9731882209
4given(-0.436514163763, -0.289777353043, -0.851753761657), (-0.778186940852, 0.596731838927, 0.195796316358), (0.451531250216, 0.748291519446, -0.485982851553)22.2323658635, 29.0514059448, -34.4519483454
5given(0.51252990679, -0.377657539518, 0.771160085515), (0.460041635369, 0.879088632294, 0.124759249348), (-0.725034335996, 0.290822900432, 0.624297406859)16.6899558268, -33.6711912412, 13.9680539479
6given(0.535018293854, 0.295809596174, 0.791360921485), (-0.362984365531, -0.765349544388, 0.531490757479), (0.762887787045, -0.571608920257, -0.302101748855)54.8526537699, 29.2326356197, -34.1216924057
7given(-0.795853482844, 0.501604876966, -0.339130920514), (0.433923202054, 0.0818637461227, -0.897222927588), (-0.422288868625, -0.861214766754, -0.282809541849)12.1162021965, -73.0929076656, -56.0805002319
8given(-0.528730283442, 0.461642169892, 0.712271573453), (0.361036017528, 0.881781528898, -0.303503425586), (-0.768177896986, 0.0966842400423, -0.632894048249)44.6112217222, -21.5236936391, -62.6448765548
9given(-0.796930785293, 0.568365726268, -0.204601379899), (-0.470613760392, -0.796513856648, -0.379589732074), (-0.378713627933, -0.206218518496, 0.902247144993)21.5586250371, -4.37212752112, 28.9740630099
10given(0.996468947605, -0.03730409518, -0.0752199504177), (0.0354393302906, -0.625294645743, 0.779583645207), (-0.0761162947508, -0.779496639177, -0.621764665437)4.00612335215, 11.8022532442, -39.6791758266

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Components

#1: Protein
Programmed cell death 1 ligand 1 / hPD-L1 / B7 homolog 1 / B7-H1


Mass: 14809.955 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CD274, B7H1, PDCD1L1, PDCD1LG1, PDL1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9NZQ7
#2: Protein/peptide
Helicon FP28136


Mass: 2065.307 Da / Num. of mol.: 6 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: Chemical
ChemComp-WHL / N,N'-(1,4-phenylene)diacetamide


Mass: 192.214 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H12N2O2 / 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: 1.88 Å3/Da / Density % sol: 34.43 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, sitting drop / Details: 0.1 M TRIS pH 8, 25% v/v PEG 350 MME.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSRRC / Beamline: TPS 05A / Wavelength: 0.99984 Å
DetectorType: RAYONIX MX300-HS / Detector: CCD / Date: Jun 11, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.99984 Å / Relative weight: 1
ReflectionResolution: 3.35→49.02 Å / Num. obs: 11440 / % possible obs: 99.64 % / Redundancy: 10.8 % / Biso Wilson estimate: 84.48 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.199 / Net I/σ(I): 9.9
Reflection shellResolution: 3.35→3.47 Å / Rmerge(I) obs: 0.75 / Num. unique obs: 25562 / CC1/2: 0.949

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Processing

Software
NameVersionClassification
PHENIX1.20_4444refinement
XSCALEdata scaling
PHASERphasing
Aimlessdata scaling
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5C3T

5c3t


Resolution: 3.35→49.02 Å / SU ML: 0.511 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 29.5823
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.3007 550 4.81 %
Rwork0.2332 10887 -
obs0.2365 11437 99.66 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 83.62 Å2
Refinement stepCycle: LAST / Resolution: 3.35→49.02 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6417 0 84 0 6501
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00586627
X-RAY DIFFRACTIONf_angle_d1.04578961
X-RAY DIFFRACTIONf_chiral_restr0.0619981
X-RAY DIFFRACTIONf_plane_restr0.00631135
X-RAY DIFFRACTIONf_dihedral_angle_d16.83942413
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.400500517692
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.478242121953
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.392318831841
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS0.481185632814
ens_1d_6AX-RAY DIFFRACTIONTorsion NCS0.444302257466
ens_2d_2CX-RAY DIFFRACTIONTorsion NCS0.218465458371
ens_2d_3CX-RAY DIFFRACTIONTorsion NCS0.216905558896
ens_2d_4CX-RAY DIFFRACTIONTorsion NCS0.215707317337
ens_2d_5CX-RAY DIFFRACTIONTorsion NCS0.210308759941
ens_2d_6CX-RAY DIFFRACTIONTorsion NCS0.206678679007
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.35-3.690.36151150.28412667X-RAY DIFFRACTION99.53
3.69-4.220.31831740.25662654X-RAY DIFFRACTION99.96
4.22-5.310.28081180.20882734X-RAY DIFFRACTION99.79
5.32-49.020.28251430.21992832X-RAY DIFFRACTION99.37
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)
17.91563065838-3.328713116310.2794459699159.44875074090.7095719511438.456185679680.651082122382-0.242582896153-1.426941314220.12119834348-0.410188906146-0.64612803562-0.008071312894940.82436973816-0.1947309141570.309864760006-0.0676211719687-0.0708197589370.7428887715230.008101302103380.85269968078918.97526826871.47543734953-14.5170028744
24.03011865628-1.109464618681.576349309732.510520931263.225284302836.51620339181-0.467683032015-0.787822308642-0.2362171492060.525277492268-0.641380608871.49358806912-0.6408787453531.151496317151.105012693730.772998032018-0.0576031575680.170818976270.836269728564-0.1160244330630.5367596349289.5734774905218.0339196661-5.27576846075
37.844657696250.9610982493842.949605937789.26824278756-1.966337953815.444396656710.217099725205-0.89524644401-0.6514059317191.020647177530.02680655677250.51231535037-0.726207876568-0.117569205753-0.186617703330.6194422711430.08123877624450.04055893187110.5593567668570.09403068638820.3983658458875.02847472724-0.511580765734-6.76897110915
42.044762201297.019411188757.695477178532.006549729169.909734130737.735443280990.915566455334-1.863276353060.3250435577382.46060421159-0.006684726111081.563893248454.58346901951-0.523145444826-0.7053435781621.11800317030.2068093206520.1401096882291.096303640230.1836399321980.67753831249810.6780723433-10.3651821374-3.9079727242
57.168841818722.01351687637-0.02651265990252.03668978457-6.795553424883.63083912321.89150208806-0.8104523821970.219570503188-0.189615612827-2.681753371072.36975396980.5859954138240.5198995304720.9036021584670.6206730910830.0861625131167-0.1876410931190.64181445944-0.0698147667730.67782178497115.56761729696.50175647858-2.72658069086
66.0447547638-6.92455661234-2.93716441412.02445271654.033570814471.28471487143-1.36144512555-0.571864117362-0.7414219449231.606682030441.75510477380.0118583683290.8351322933680.144747027027-0.5228627107520.6613368687020.228491821914-0.2427916205131.056346961420.025486573750.85087265882817.2127374077-5.84640646357-9.11309705374
78.96509726606-3.58931749784-1.166914000067.240501575731.907506181554.2453892105-0.609011494532-0.683676043845-1.34948492657-0.1347489485990.429824310590.1155560378930.2801537803771.143337581010.1310069173150.3410408198610.02695041667890.09773161266130.6811766202530.0005178470630070.59660507576412.00300849421.07599254742-16.3725510366
83.968983367943.634387259761.013632680957.03414714958-2.80144829288.01047302609-1.0859728880.265576270726-0.0244412371356-0.4542011130390.932737450399-1.76437979097-0.0660460785720.3688048948980.1524762881460.507566458950.00383402207440.07491057291310.5802802625940.003522733353090.6627027942125.47358282399-5.46615191077-36.9440554296
92.032563928423.00053659962-3.504523008092.88514404711-3.518978382017.18687046401-0.2025369846780.359464711847-2.62715623175-2.51572387777-0.663569793951-0.6597828074272.536119428431.140537866340.8609966392772.016617677430.065531109829-0.5572656212350.8130134823750.2425259153541.33683385225-3.86973777784-24.1208000416-34.697474546
106.892279153354.64261892663-5.367349134247.994148725741.770985316636.360859549360.02415281629540.2192905972220.0675081822837-0.963969567863-0.2853499164081.25558362587-0.0769820989763-0.9749729108630.3474368412210.6651451429990.0110674239285-0.2562595043540.7211164291770.0412499425530.746618779885-7.26930437654-6.67239638167-30.5634416339
118.033675324431.599861101493.121410160182.16652017939-7.945791252728.25327141393-1.034200655880.005648420965591.02009914335-0.6901586593850.6757739228190.2024800146670.0337653936141-0.939388273210.2319249783310.7254522673240.0307338600728-0.1218700369260.6040712562620.009526738392310.656545529199-0.249459647275-4.18580761865-32.7877912666
122.65419685928-2.34414061845-0.8115053705099.16641211329-2.421650513219.79056993031-0.06776944783020.09730225089220.5876014218212.0774838252-0.0253226332662-0.964418450609-0.841085187296-0.1859193430910.1723948777040.417886183472-0.058885285988-0.1072996921530.54585387053-0.09092805198120.5544015222157.37500391118-1.10781552769-32.313051895
139.282050570737.998614362840.4976204504269.19456752102-3.068678393769.545713318150.750617021224-1.184366052750.1352114313950.751344319048-0.1916271270190.383302670570.06248808206410.187575305349-0.5810998539620.3822598507350.03170225860190.06518476850150.686844986773-0.03239485600690.448065366008-2.33051680402-3.41747844634-10.2955182596
145.98332287456-2.817991139465.157288422888.68118147181-5.240780630812.58550399207-0.482423927034-0.839568476169-0.0374612634147-1.026766222691.433179984790.6022390436020.247771133574-1.33862279021-0.7840797571120.6780292534550.0511307242502-0.01942233152820.624865124417-0.05662509274320.604462180871-7.38490802955-5.52045897872-18.5164563805
154.245541636352.00401723287-2.367916873416.67264227969-0.4968585543474.60030231747-0.0681597219697-0.00810035151001-0.03721603540440.286394276956-0.09532791608050.980671204094-0.000353116376201-1.058847469130.1252770339610.4955326777270.01503012905190.03600823065850.966208081114-0.03427640589730.80655688678823.0825193939-20.1730788135-37.726800332
164.187364580940.855828341568-1.796818609963.341228419330.04717122091265.79419832784-0.01796560886450.333508084129-0.135458900727-0.3729962133890.3631832869630.458658921581-0.1653582661471.10446665093-0.3755895596250.712250840849-0.03716395190820.1291337037560.621551109553-0.1176294175860.79037496132728.9715658754-24.3652568617-46.3110507062
175.267742305533.06823338467-1.782882587253.81263629557-2.719936283968.047598911130.844810420598-0.8218320377210.7995200027470.262545606959-0.7899522971930.626559653288-1.01989783432-1.07341463191-0.2816542937850.9013154614760.1032582174540.05972443139611.32015335843-0.3712640812490.83288883502633.5353459102-11.1103914139-31.1659023715
187.744408830526.82922560927.30146062881.997820987768.139045020047.097274160410.737669654668-1.53732726768-0.2682709154250.806438636629-1.067650451980.310450998-0.18207573245-0.5518792083630.4098543074710.693690316521-0.274844666490.2079516632220.728875569707-0.09508515214830.639521451149-0.86062534903-7.09102789701-47.1718586899
196.892717667571.97066839101-2.31351935767.25023930684-3.952156468612.11112663031-1.560478594920.604894223917-0.545283406908-0.02387178335190.263416926435-1.33393376741-2.327030768782.242201116331.212305516271.02976306476-0.319499783361-0.1311865396261.361360161890.2552020519561.0316322136313.86033347766.11486933375-50.9742204187
200.433378201963-0.5368011173861.516507083627.365259906720.3386222487154.86977541923-0.38603018161-0.695226428779-0.1499859992270.4320187487620.356627968436-0.8625313422870.1073839209810.4878876114090.02074589565490.3554584258150.0597410289907-0.1230086329590.9187404750640.100041665930.878107058495.0227699206-15.4683259416-50.6669334654
219.277276454960.606277330513.186588471789.070404630172.192860528929.603572199340.09208830438332.1224267850.404651489838-0.6485709341320.0785870084796-0.260319439708-0.7104236247291.48811919385-0.07576400796660.455996711472-0.09918427099150.09680130134010.7443315247620.02796209637150.5260328273163.69342217906-6.21865756125-62.0133467877
225.13150490197-2.675502972221.584845099762.09344515002-8.687516896436.184916274160.8303722883681.51459081693-0.745837449021-0.0223298959443-2.08569349726-0.17711474064-0.2878057623330.9999081106741.327931088430.8662374087710.04575362975320.05208546892360.926344832506-0.07233048272450.7216591327458.50147547048-10.9328218362-67.1387667658
231.92411983146-3.501545687810.5291202607136.71893579914-2.173637868147.56434669209-0.999033257330.210028186547-0.741258644537-0.2956388353290.228563365309-4.970691913371.06375437547-1.370155887690.5522317700031.12834339189-0.442438240736-0.1434543212311.224237284280.7248543954412.3100998043313.70167141-0.922808195432-65.5571079116
240.545363434083-0.7683980857942.075645346352.121360411382.356825541381.955029562470.327038092369-1.399919891911.159626859110.4072101423580.205013255943-3.816896869750.215678539333.77536279079-0.3063682277710.6196821169550.202167604071-0.01137313152591.081276873330.2181503512081.5720634457512.0901010833-12.9043008545-53.7726510072
258.03910511387-1.439568142663.299152892119.229216649322.463792975077.489611837421.477198311740.545357972632.032986373730.6217232914370.130507233742-0.362170155624-0.9705486347031.52261065569-1.71889707720.723647193151-0.04188154708240.06661672203790.547503501876-0.1074593727241.2303822884210.5766603137-7.00130224871-53.2377545447
263.143329137982.52784986901-2.608621377893.139896813270.2212433196057.34239787471.55030894519-0.352923360957-1.85292261874-1.5745482951-0.444939373044-0.313776876241-1.034654458491.32740782615-0.7225403897231.0594152164-0.527483159576-0.2638341163071.082027669921.416318233862.0916536931414.16910822286.45950546431-59.0609622154
279.30285660984-3.541117096752.962854216626.57828926944.293755218166.05691117548-0.5645240892271.396113390450.422958600117-0.7903828266470.6986306703660.814244611128-0.5273685321960.609966238398-0.1204416702160.573814444134-0.1303348819560.01078107008480.4198951469410.0701653733080.4149168687490.678721622443-2.99612964162-54.46198493
286.202826878883.98353915815-7.175171079126.09897436585-7.042848188212.26955665356-0.3107083305920.174182305939-0.123036860968-0.08148645068430.236463810578-0.3987688905720.8163873620640.5532511207280.2237209307760.816658114003-0.1256445476220.05762441052570.674054201916-0.05847751099710.493123872837-0.628636568569-5.66337203713-69.916774505
298.548705253113.880430475-3.464007591068.6740732673-4.021493547432.001303479510.07444191549730.0741492865685-0.9236100303430.801511394346-0.2431011158-0.829977099984-0.132183831983-0.1463522564840.11154400490.6771449135040.04290829290940.002594919952521.15562184870.1465594452170.60276521145725.892838409512.2730603685-17.7583991018
304.969710360822.193848274740.813296391892.929198917690.7727180627930.1416392258620.850613457627-1.18016710028-0.143182988008-0.2313691111240.417422075461-1.88047695496-1.69783469615-0.633175271611-0.8388756438110.8488718093310.3126508274990.3056138459141.38986626256-0.002335980625230.89304475159117.07717189230.6471801439-14.2081922637
315.26313366715-4.01854066449-3.884797072788.80500645536-0.1162915106545.313105411480.1586812184690.3958088726770.256142080635-1.206544812150.391899545080.2819150108530.0907777853044-0.260473200366-0.511889774370.674283894027-0.179280444376-0.1320015359110.9515380853880.02821990962860.6993749564627.968473663722.2885721874-27.2065649423
327.8303646369-0.32833019772-1.479087559047.84722119397-5.153220070564.01623869976-0.04944729973240.9482796522090.151425080306-0.6072800570060.9960938441780.253202902943-0.135695623982-1.87125770311-0.9412060039110.776245333853-0.03753012816-0.2680566250251.150792147470.07571834739330.79784522694622.941559576620.6707566147-33.9941051912
339.490703670351.53424926084-5.815773615187.515028461472.712280137052.0883849850.6906391065110.5894109019660.0682081183711-0.2329237301360.1655037102111.05705780988-0.132669673989-2.58796473215-0.8253291738330.486343544931-0.094235277806-0.03184523239540.8064826499940.1607054884950.87443938114717.64014732718.8682999552-21.4156829403
349.270090746423.09192657118-1.593131695974.436870274891.625831268848.176880094060.0848634564942-0.204461105362-0.1786582885060.212468444105-0.610047622328-0.2602668109230.950041901808-0.02676296325560.4454539971260.6017032080810.08687047375130.2188261982770.5905039673940.1732183708460.73570212529629.832957263214.3357451886-22.834491581
355.680738408323.816080333313.407860809662.558820757692.965191474062.14227605033-0.90890129941-0.395648869328-0.637606426771-0.755487062852-0.004363464817240.364163763349-0.914671210495-0.8714563955690.9288398078440.8071852567330.1611582576240.09556509116140.7710726374170.3362951514651.2479582545533.105571140126.9940376384-32.6689414427
366.20711053361-0.977737714529-1.789308986362.760691255864.253204419085.389106225610.183598096380.7768890776720.616817682782-0.589575620432-0.160006575242-0.725361079914-0.6759509780720.211537297495-0.1066964461710.866668017957-0.0970916805645-0.02851197070140.7111828514950.2214149717650.7689573668114.7546140178-25.4571318549-8.52574273432
372.001312892418.187138073562.956578207852.01207176609-4.144967026696.773207556082.4043661285-2.994346219733.131392574270.615998102344-0.6673950403782.38572717860.582879056284.27761468342-1.652161038760.748559020826-0.05031490961890.09487149981562.18373178784-0.09724682792491.043192319110.9094148507-16.84223457318.95921608076
381.91390944663-8.8383113556-5.554137447329.657212559591.940814975085.692756825730.4176831816870.4363090888040.5720171716380.644786117236-2.38413286389-0.553152455912-0.456751333042-1.549026032112.014778689060.654466628263-0.105200626097-0.1320051439180.836743490676-0.1824872535680.95448365736912.392988177-32.39292064223.44119482246
399.962749192610.7463950474524.508935406637.85127426617-5.324925383096.11072275359-1.413485203480.8580602516042.058520142011.33392354649-1.983601752170.837650251089-4.400499405752.224920708312.950944528911.4150138289-0.275106013306-0.384770403441.046203443710.07180265736031.1943777406117.4671480518-33.35957986310.0337254743
400.689787605337-3.179829979910.05273727758452.0770814417-1.189311449355.62008803077-0.4577054050690.370052890976-0.07308298527830.4778961032090.349395023011-2.51786137319-0.5716652666440.7706948705880.1805809016350.643350611754-0.2675086290520.06003781811441.07601350878-0.1365884101491.0847065947920.5778168685-27.3118490341.01766992361
416.25726054794-1.20458642605-5.385297361454.182767034510.4288722760297.250568317320.13175771102-0.164911821055-0.03925976312950.4898723006640.227160253188-0.661337690822-0.2477369626490.437918674956-0.5529899989770.548311425141-0.247802448278-0.04106033326710.680433091734-0.05864939175430.62351087893612.8901076986-31.3418380803-5.72046221567
422.27029870081-5.641729685282.246947187588.76562581315-4.365953117116.85278893492-0.566550265384-2.564521053280.1929608135280.830034011520.824677807144-0.720765876667-1.586357646710.851374863502-0.2471356983990.981913563238-0.2571938765310.1310704838521.0894579928-0.08710565222810.7344845750638.81867587435-39.19081306788.2530688356
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 18 through 41 )AA18 - 411 - 24
22chain 'A' and (resid 42 through 52 )AA42 - 5225 - 35
33chain 'A' and (resid 53 through 78 )AA53 - 7836 - 61
44chain 'A' and (resid 79 through 84 )AA79 - 8462 - 67
55chain 'A' and (resid 85 through 94 )AA85 - 9468 - 77
66chain 'A' and (resid 95 through 109 )AA95 - 10978 - 92
77chain 'A' and (resid 110 through 133 )AA110 - 13393 - 116
88chain 'C' and (resid 18 through 41 )CB18 - 411 - 24
99chain 'C' and (resid 42 through 52 )CB42 - 5225 - 35
1010chain 'C' and (resid 53 through 94 )CB53 - 9436 - 77
1111chain 'C' and (resid 95 through 119 )CB95 - 11978 - 102
1212chain 'C' and (resid 120 through 134 )CB120 - 134103 - 117
1313chain 'B' and (resid 1 through 17 )BC1 - 171 - 17
1414chain 'D' and (resid 1 through 17 )DE1 - 171 - 17
1515chain 'E' and (resid 18 through 119 )EG18 - 1191 - 102
1616chain 'E' and (resid 120 through 134 )EG120 - 134103 - 117
1717chain 'F' and (resid 1 through 17 )FH1 - 171 - 17
1818chain 'G' and (resid 18 through 26 )GJ18 - 261 - 9
1919chain 'G' and (resid 27 through 35 )GJ27 - 3510 - 18
2020chain 'G' and (resid 36 through 52 )GJ36 - 5219 - 35
2121chain 'G' and (resid 53 through 68 )GJ53 - 6836 - 51
2222chain 'G' and (resid 69 through 78 )GJ69 - 7852 - 61
2323chain 'G' and (resid 79 through 84 )GJ79 - 8462 - 67
2424chain 'G' and (resid 85 through 94 )GJ85 - 9468 - 77
2525chain 'G' and (resid 95 through 101 )GJ95 - 10178 - 84
2626chain 'G' and (resid 102 through 109 )GJ102 - 10985 - 92
2727chain 'G' and (resid 110 through 131 )GJ110 - 13193 - 114
2828chain 'H' and (resid 1 through 17 )HK1 - 171 - 17
2929chain 'I' and (resid 18 through 41 )IM18 - 411 - 24
3030chain 'I' and (resid 42 through 52 )IM42 - 5225 - 35
3131chain 'I' and (resid 53 through 68 )IM53 - 6836 - 51
3232chain 'I' and (resid 69 through 84 )IM69 - 8452 - 67
3333chain 'I' and (resid 85 through 101 )IM85 - 10168 - 84
3434chain 'I' and (resid 102 through 133 )IM102 - 13385 - 116
3535chain 'J' and (resid 1 through 17 )JN1 - 171 - 17
3636chain 'K' and (resid 18 through 41 )KP18 - 411 - 24
3737chain 'K' and (resid 42 through 52 )KP42 - 5225 - 32
3838chain 'K' and (resid 53 through 68 )KP53 - 6833 - 48
3939chain 'K' and (resid 69 through 78 )KP69 - 7849 - 58
4040chain 'K' and (resid 79 through 101 )KP79 - 10159 - 81
4141chain 'K' and (resid 102 through 133 )KP102 - 13382 - 113
4242chain 'L' and (resid 1 through 17 )LQ1 - 171 - 17

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