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- PDB-8aht: Crystal structure of Plasmodium falciparum Ca2+/Calmodulin in com... -

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Basic information

Entry
Database: PDB / ID: 8aht
TitleCrystal structure of Plasmodium falciparum Ca2+/Calmodulin in complex with melittin
Components
  • Calmodulin
  • Melittin
KeywordsMETAL BINDING PROTEIN / hub protein / linear recognition motif
Function / homology
Function and homology information


CaMK IV-mediated phosphorylation of CREB / Cam-PDE 1 activation / Synthesis of IP3 and IP4 in the cytosol / FCERI mediated Ca+2 mobilization / CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde / Ion homeostasis / CLEC7A (Dectin-1) induces NFAT activation / Ion transport by P-type ATPases / Activation of RAC1 downstream of NMDARs / Platelet degranulation ...CaMK IV-mediated phosphorylation of CREB / Cam-PDE 1 activation / Synthesis of IP3 and IP4 in the cytosol / FCERI mediated Ca+2 mobilization / CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde / Ion homeostasis / CLEC7A (Dectin-1) induces NFAT activation / Ion transport by P-type ATPases / Activation of RAC1 downstream of NMDARs / Platelet degranulation / Ca2+ pathway / eNOS activation / VEGFR2 mediated vascular permeability / Extra-nuclear estrogen signaling / Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation / apical complex / Neutrophil degranulation / calcium ion sensor activity / other organism cell membrane / molecular function inhibitor activity / porin activity / pore complex / protein kinase inhibitor activity / monoatomic ion transport / enzyme activator activity / toxin activity / killing of cells of another organism / lipid binding / calcium ion binding / extracellular region / cytoplasm
Similarity search - Function
Melittin/ Api allergen / Melittin / : / EF-hand / Recoverin; domain 1 / EF-hand domain pair / EF-hand, calcium binding motif / EF-Hand 1, calcium-binding site / EF-hand calcium-binding domain. / EF-hand calcium-binding domain profile. ...Melittin/ Api allergen / Melittin / : / EF-hand / Recoverin; domain 1 / EF-hand domain pair / EF-hand, calcium binding motif / EF-Hand 1, calcium-binding site / EF-hand calcium-binding domain. / EF-hand calcium-binding domain profile. / EF-hand domain / EF-hand domain pair / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Melittin / Calmodulin
Similarity search - Component
Biological speciesPlasmodium falciparum (malaria parasite P. falciparum)
Apis mellifera (honey bee)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsDurvanger, Z. / Harmat, V.
Funding support Hungary, European Union, 3items
OrganizationGrant numberCountry
Hungarian National Research, Development and Innovation Office2018-1.2.1-NKP-2018-00005 Hungary
European Regional Development FundVEKOP-2.3.2-16-2017-00014, VEKOP-2.3.3-15-2017-00018European Union
Hungarian National Research, Development and Innovation OfficeThematic Excellence Program Synth+ Hungary
CitationJournal: J.Biol.Chem. / Year: 2023
Title: Structures of calmodulin-melittin complexes show multiple binding modes lacking classical anchoring interactions.
Authors: Durvanger, Z. / Juhasz, T. / Liliom, K. / Harmat, V.
History
DepositionJul 22, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 22, 2023Provider: repository / Type: Initial release
Revision 1.1Apr 26, 2023Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.2Feb 7, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _pdbx_initial_refinement_model.accession_code / _struct_ncs_dom_lim.beg_auth_asym_id ..._pdbx_initial_refinement_model.accession_code / _struct_ncs_dom_lim.beg_auth_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_auth_seq_id / _struct_ncs_dom_lim.end_auth_asym_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Calmodulin
B: Calmodulin
C: Calmodulin
D: Calmodulin
F: Melittin
G: Melittin
H: Melittin
I: Melittin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)79,83824
Polymers79,1978
Non-polymers64116
Water3,333185
1
A: Calmodulin
B: Calmodulin
C: Calmodulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,32115
Polymers50,8403
Non-polymers48112
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Calmodulin
B: Calmodulin
C: Calmodulin
D: Calmodulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,42820
Polymers67,7874
Non-polymers64116
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
A: Calmodulin
B: Calmodulin
D: Calmodulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,32115
Polymers50,8403
Non-polymers48112
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
A: Calmodulin
B: Calmodulin
F: Melittin
G: Melittin
H: Melittin
I: Melittin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,62414
Polymers45,3036
Non-polymers3218
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)37.900, 60.680, 68.450
Angle α, β, γ (deg.)95.770, 89.990, 97.050
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 3 through 7 or resid 9...
d_2ens_1(chain "B" and (resid 3 through 5 or (resid 6...
d_1ens_2(chain "C" and (resid 2 through 12 or (resid 13...
d_2ens_2(chain "D" and ((resid 2 and (name N or name...

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_1LYSLYSGLUGLUAA3 - 74 - 8
d_12ens_1ILEILEILEILEAA910
d_13ens_1GLUGLUMETMETAA11 - 3612 - 37
d_14ens_1SERSERLYSLYSAA38 - 7539 - 76
d_15ens_1LYSLYSTHRTHRAA77 - 11078 - 111
d_16ens_1LEULEUILEILEAA112 - 146113 - 147
d_17ens_1CACACACAAI201
d_18ens_1CACACACAAJ202
d_19ens_1CACACACAAK203
d_21ens_1LYSLYSGLUGLUBB3 - 74 - 8
d_22ens_1ILEILEILEILEBB910
d_23ens_1GLUGLUMETMETBB11 - 3612 - 37
d_24ens_1SERSERLYSLYSBB38 - 7539 - 76
d_25ens_1LYSLYSASPASPBB77 - 7878 - 79
d_26ens_1GLUGLUTHRTHRBB87 - 11088 - 111
d_27ens_1LEULEUILEILEBB112 - 146113 - 147
d_28ens_1CACACACABM201
d_29ens_1CACACACABN202
d_210ens_1CACACACAAL204
d_11ens_2ASPASPLYSLYSCC2 - 133 - 14
d_12ens_2ALAALAALAALACC15 - 7316 - 74
d_13ens_2ILEILEASNASNCC86 - 11187 - 112
d_14ens_2GLUGLUMETMETCC114 - 144115 - 145
d_15ens_2CACACACACQ201
d_16ens_2CACACACACR202
d_17ens_2CACACACACS203
d_21ens_2ASPASPLYSLYSDD2 - 133 - 14
d_22ens_2ALAALAASNASNDD15 - 11116 - 112
d_23ens_2GLUGLUMETMETDD114 - 144115 - 145
d_24ens_2CACACACADU201
d_25ens_2CACACACADV202
d_26ens_2CACACACADW203

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(0.99919530435, -0.0385547276427, -0.0110578813963), (-0.0384894476992, -0.999240650304, 0.00605683055291), (-0.0112830040498, -0.00562634490004, -0.999920515872)16.9386688186, -75.9748276977, -57.3354364551
2given(0.999777946058, -0.0209897077496, 0.00186835349719), (-0.0209781131038, -0.999761792977, -0.00602296227854), (0.00199432866028, 0.00598243032504, -0.999980116393)18.1607948641, -82.528462583, 11.884803575

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Components

#1: Protein
Calmodulin / CaM


Mass: 16946.721 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Plasmodium falciparum (malaria parasite P. falciparum)
Strain: isolate 3D7 / Gene: PF14_0323 / Production host: Escherichia coli (E. coli) / References: UniProt: P62203
#2: Protein/peptide
Melittin / MEL / MLT / Allergen Api m 3 / Allergen Api m III


Mass: 2852.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Apis mellifera (honey bee) / References: UniProt: P01501
#3: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Ca
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 185 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 1.96 Å3/Da / Density % sol: 37.33 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6
Details: 0.25M NaCl, 30w/v% PEG3350, 0.1M Bis-Tris buffer, pH 6.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Feb 22, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.2→47.43 Å / Num. obs: 28647 / % possible obs: 93.5 % / Redundancy: 1.796 % / Biso Wilson estimate: 28.52 Å2 / CC1/2: 0.998 / Rrim(I) all: 0.09 / Net I/σ(I): 8.78
Reflection shell
Resolution (Å)Mean I/σ(I) obsNum. unique obsCC1/2Rrim(I) allDiffraction-ID
2.2-2.31.2532500.8321.0171
2.3-2.41.830890.7680.6241

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1cdl

1cdl


Resolution: 2.2→47.43 Å / SU ML: 0.4011 / Cross valid method: FREE R-VALUE / σ(F): 0.01 / Phase error: 34.1079
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2661 1194 4.77 %
Rwork0.2341 23814 -
obs0.2356 25008 81.72 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 52.4 Å2
Refinement stepCycle: LAST / Resolution: 2.2→47.43 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4794 0 16 185 4995
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00294894
X-RAY DIFFRACTIONf_angle_d0.54346621
X-RAY DIFFRACTIONf_chiral_restr0.0377775
X-RAY DIFFRACTIONf_plane_restr0.0036882
X-RAY DIFFRACTIONf_dihedral_angle_d12.1821769
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2BX-RAY DIFFRACTIONTorsion NCS0.729108885603
ens_2d_2DX-RAY DIFFRACTIONTorsion NCS0.703473247819
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.2-2.290.5228720.46811663X-RAY DIFFRACTION50.42
2.29-2.390.40171050.31242489X-RAY DIFFRACTION76.45
2.39-2.520.30751490.28892557X-RAY DIFFRACTION79.22
2.52-2.680.29241420.27422560X-RAY DIFFRACTION80.34
2.68-2.880.29731460.27412782X-RAY DIFFRACTION85.69
2.88-3.170.29341450.2462914X-RAY DIFFRACTION90.26
3.17-3.630.2741250.21572993X-RAY DIFFRACTION92.41
3.63-4.570.2211550.18022880X-RAY DIFFRACTION88.74
4.58-47.430.21771550.20512976X-RAY DIFFRACTION92.5
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)
14.24547930848-3.49320543741.454578771192.352095927030.9511941083994.301517232640.3953129943880.181697444629-0.235486719739-0.286088610319-0.50142635811-0.004886522991060.3851243127460.09553564771920.07742402004210.322191174562-0.03514380170010.02973788033550.258921234909-0.04891752817040.282643683662-49.6853253673-49.6693955657-16.4710180838
22.444155289830.2635046113593.16077543541.797842758152.973882935188.33147505389-0.0775579985651-0.257140047003-0.0252499782724-0.963700006255-0.2574968997030.073345770333-0.714135177901-0.6686951768020.085089198720.596870894616-0.0705762915186-0.05887799692170.346143896830.05589896039120.257462683726-57.3244782616-38.6745660627-25.4477445503
34.240262864760.0976690815721.17950973863.086094158481.873046112818.36271241581-0.2519968865980.3988759859550.119539777982-0.759800986080.05008616820510.217114989593-0.919107392545-0.005138971722710.1233231920010.3781248220520.0314801535406-0.03457188552090.2855724585060.0167072143680.205127958395-59.897174865-36.0555842861-15.1536792308
44.006215782071.206404667080.8731846780954.15658552342-0.7227317212973.4432061830.1545874128450.5488965265220.1633358794050.183567758072-0.04190701909240.3779095192560.145853616894-1.00098618228-0.1079428067140.187731730104-0.0616636692877-0.06274713141430.4166121482830.07896854993130.320756704263-58.0825355843-46.6374598173-11.2640849541
54.64426315754.46047027181-1.098902869346.09704986152-2.726936374591.7696878779-0.6711872932420.701529707788-0.0792343792427-0.627036571403-0.1254902082732.242332278532.09852069331-0.2282528053710.6300876883250.751521769022-0.0769273174967-0.04112077021160.790474658746-0.5742870325930.760061095958-67.3259895727-52.8590368204-15.5966595553
62.941350813091.760949093460.313711656114.646219959330.9978709077953.48505351632-0.364451289840.03502148855370.323521900539-0.9287805060680.2449522159510.0590501826472-0.719655367836-0.4599373775010.108534584671.114083824160.126762106392-0.1672129723880.4245892941880.03326103082980.40157006989-64.1611565864-52.0259345571-36.8897174434
70.436138894453-0.395190392405-0.6056185572929.302752366934.710416383842.879587491190.3801277118750.7483644766341.08349300202-1.459453081490.480462140299-1.07331394681-0.3094964067860.0587735147032-0.7713489249380.679689961177-0.1452461105610.1293857343720.4922535781990.1598372579430.756090266247-50.9631469046-50.7400999032-33.8747957165
86.38209585981-0.7156553042943.030382927225.40289325934-0.5954589605786.362261536660.6040867812990.819576952006-0.0128574555934-0.776170387752-0.182382955845-0.3675233321230.1326821408610.988645639168-0.4250998997110.5912058209740.0248837871740.1003294785490.370525896801-0.04977155708310.312932955274-55.3426843568-63.2611831422-34.9530796232
97.800591685332.86875089288-4.189232732687.64916473463-1.980542993952.825447203760.852075203845-0.432969187673-0.6483306661030.0306297919213-0.9663766394220.21232395966-0.9752214321290.551671850235-0.0005740292749760.7221288542670.0953979127386-0.0008009001455790.4432137768820.05778373583090.317986096503-64.303661237-59.3323935109-28.2632398325
103.68999278670.05231404578870.06541098069935.674223988550.9241435447225.68131560442-0.1614082068690.04864680998280.3526333974550.2404524357080.167014359441-0.0648750406999-0.3409204565280.2855482513510.04557849471220.271040403772-0.04286036416-0.03286526539120.302735539551-0.03287041817680.235569850806-30.5056633636-24.4381544441-40.1265866938
112.14021005193-4.55875164146-5.773715481862.426154904640.5221188161815.88265953554-1.40343548828-0.236195270253-0.07787375422520.4588204461130.875648762007-0.001129248230081.06214936339-0.3191372408220.584611302360.638112572104-0.01916339554130.03272447672920.392326170926-0.01910291679070.246756817303-38.5994195653-34.7163178965-31.4873888623
122.823662372670.681232869959-0.8769766032822.57842846564-0.1810289177763.93423360796-0.026986518038-0.769521870712-0.2588514105451.14221125576-0.2893593271220.4900351918061.41093111326-2.080159789370.3107440008220.872957381711-0.3495949200560.07647750901590.7162957285180.00586635142440.357426526392-44.2848716741-38.3362669586-38.3578050788
133.86819552110.7304333758351.274678458253.417361220520.7965789409822.484374954470.1471623319140.0880613709135-0.06437008208830.0549071183633-0.02103266800020.1398154678840.486550021945-0.269608993152-0.09520344889350.335330160783-0.0558690541082-0.01230415017720.3530738184120.01205698946050.193212176589-37.2898452497-31.4617335309-46.2977885598
142.356757742940.460662458645-0.440339591122.56825895610.6224551878088.69880449760.288150078874-0.000409892218594-0.303400746850.495358967604-0.3848281140130.559247722126-1.19213799971-0.621708806708-0.01232414219780.452208337023-0.08919240620990.144053452720.525181119171-0.06523652854270.469624167108-45.2310807634-21.1177146523-22.9001985068
153.907537174850.533264101682.951148339643.814173007260.9407135857722.263181039060.7335578635120.366449981547-0.366504037790.721028322779-0.351240758398-0.5152526641090.447979874466-0.0573054958802-0.3627127106530.418699202258-0.0293392539445-0.127480947460.250412136050.03358258678740.432464243962-32.0737127985-23.6320451083-22.4714158632
162.08537998748-4.1349024178-1.585990200152.13602682987-0.4811359060927.22310958514-0.447885537206-0.06499176775590.5078886729432.000405865790.345163788426-0.519076624919-0.5210368575750.4211498402840.03177432942060.692772720965-0.0762750624996-0.006288236936650.3758132557580.0006981045217360.429137102602-30.9188037086-12.3031148169-22.2305309351
175.588177487010.492789719694-0.4164926575197.052288374280.1882538223693.867961152390.3414761840080.7728750745711.26455722649-0.1062174472771.02731702829-0.186430650226-1.03374673581-0.224764938225-0.9510805101320.5038884435390.08939594518490.1314362429140.468817003710.05534254091890.639518925373-43.402753639-11.735858241-23.0962746551
189.61882299727-1.87898063111-5.405353051832.569172051561.404913983965.849198062560.220801074360.789544964412-0.141297357206-0.243028363755-0.2565057604460.303629258132-0.420145131934-0.54812884178-0.03683640775620.292349093255-0.10080028989-0.07232898403180.3583880069450.06146354963050.278205648685-73.1234485359-30.380978686913.5860323812
193.004985339321.96560362624-1.956275184023.74162895765-1.925188595591.436578136120.156530497329-0.750811605042-0.217386163007-0.731324656585-0.0315023692150.08296605680541.682396898570.201691462076-0.2321619526990.3735696258490.0345826688871-0.06951330745210.3887060129880.03214124557480.25455834911-61.017083842-39.59948513711.864845876
201.379208506831.773052658940.2686505110135.12419551699-5.080218963342.07027218226-0.360858088755-0.8457130635820.09782989997390.2674529321340.0746571907008-0.311981254214-0.186793821810.4819454587180.2564783330130.1506897555920.0821284849631-0.007930561529950.409243505193-0.007640330535770.227505755868-54.265475467-35.46782576084.752962204
212.67859427922.37351163989-1.154154760532.319981508170.7846971210932.11326696703-0.1984426128810.2985651795620.110842320099-0.1543149369180.0251678864706-0.0181204887244-0.00280179849289-0.2715835037190.1629850668560.2677328753040.0669416764043-0.01062807218160.43490037449-0.04427724313470.350642621309-48.585161141-31.564173254410.5805742915
222.027755434991.521773698510.1273104685082.776403610584.82041633112.039651637490.0951028157118-0.584123533902-0.1783773986830.6054532052060.360387006054-0.1284837576141.588332700991.84157459409-0.3275676724510.4026173524060.071538573979-0.04806331547650.5212382830940.03573782357930.299020463099-56.0328510018-34.872420988321.5633860823
239.135802487342.423193403111.974631818772.046416557632.915253957157.23338884052-0.899325812380.1466149764570.42933576549-0.3875878655441.29627625429-0.190542214943-0.5381647112290.0299693342949-0.3498492268440.235218824302-0.00951759438372-0.08293256182030.282460934323-0.006099693369790.44320913421-63.3843032356-28.219762797117.5883804939
241.302567056570.900907664203-2.407187253850.684234584807-0.7465058442535.62005069299-0.261675184292-0.9518934641920.3953540572040.650800409864-0.1417663114550.377725136511-0.7612359363790.2519422123080.4360295559740.645265361268-0.0341688968929-0.1435237120060.478012167953-0.01288416695280.526126542998-55.7746720781-20.03449327341.82346573645
258.139296610844.126518056530.3325450567819.75399583889-2.244868941417.68716491844-0.6748542398560.007803929283150.357525351009-1.25025978630.180475032165-0.674050426268-0.4669773502111.117411184640.4148044213830.45626475961-0.07106745441740.01219505618960.4199171478640.03539529666680.328579545379-57.356268683-20.2511244609-10.1323849931
266.192194564293.06891661737-3.116994098984.32135126102-2.75600951683.932804015460.518134452283-0.557832627184-0.01941587253480.1610882888-0.2402496368080.4364524596190.02877853928730.383517023518-0.2377303019080.261667049933-0.0283902300387-0.04277539459460.2269102219-0.01644251034940.249973044171-65.4295435823-29.6906067667-5.49483125489
278.64036458601-0.286635223914-1.811274466282.158437549625.835863099662.10360176581-0.1122033696680.05018654800520.903237591247-1.302105461690.2769586611450.393352622805-1.60522370567-0.593859913219-0.2548842489640.510940108912-0.0200705809355-0.05326954892370.3944939698020.08804219761570.413735035495-73.7672580578-22.1216010192-7.53920463179
285.47719294975-0.07549659843754.157533843423.687756873341.43481282987.02420364840.764601813111.110799580960.6612457909260.754233808581-0.0646444293940.592654490863-1.075474108380.608913289861-0.7429571561710.8491690228850.00635771394993-0.03625887571810.4500022544720.1652827368540.532627841696-65.8773719728-12.5591284482-8.62881856122
295.60093205867-2.786590774140.9519323875951.37968077438-0.4411317005930.1530575384-1.31354247379-0.6542319846510.05739658357480.7132005448360.567281775138-0.0050003667022-0.711624424919-0.5943770026670.7439234964451.288251032680.165047014403-0.04161612675660.656609930768-0.2279548113370.653525117181-61.7347231761-13.67786818820.450173302776
306.701655828291.95657480061.970680671732.07835911738-0.679905900694.81143704438-0.214086389035-0.07963973098280.135707190334-0.1351783175180.1458676128120.324889711317-0.222103548288-0.5403772538410.09722624733640.2503871711470.0808896437948-0.001844461866750.2997998294630.03575546247020.31669845517-50.0530696445-47.9119970712-1.52366035228
313.10078496195-2.36602390649-1.733717583282.770258537122.198240445916.522642128310.0219006285591-0.1036813870470.1345654626430.0397997878250.344510378385-0.28646911713-0.1050119208471.03831229614-0.3539477360520.161968731477-0.05522234933680.02364572833380.398090701989-0.01358041834670.358304489758-35.2956976258-48.6637189439-1.17543228433
32-0.102657617095-0.1248437223230.5371800139831.11888768236-0.909026549940.63725335828-0.102108010887-1.163369504240.4870265816361.21959621995-1.30085885492-1.455925327681.829791087071.128441564850.5490721562711.62998053067-0.184217418446-0.5445866971680.3558613986020.08069923137791.68252751735-37.9517426219-60.133701548717.1036081154
336.544687407680.786914834136-2.905124018272.3773353541-0.1234088685092.45976221860.2055166290041.26745804774-0.9801417836230.9459580088680.1144271504771.212493792131.08780986322-1.3464770209-0.3049428827591.04201035798-0.4755110931990.1658036247660.8394268256870.05284388485370.687637451039-49.7459563121-54.257372452417.776924948
345.36526031290.0271516593263-1.357325508882.34704375692-2.666372788766.18406238563-0.321384288104-0.641354274384-2.14020431428-1.009957413690.1005243514740.06758231438562.87860502218-0.4937374401550.03606194632751.13398731737-0.162602215996-0.1124482227060.4728125121360.06809184884071.16485380237-45.4361277588-67.155914033716.3678334775
356.404358982280.642861090135-2.459395918898.418111729883.474502593977.28356029524-0.2662302611510.3834880169690.341131375285-0.8874541180310.9842069569150.565617516068-0.0433931989921-0.328827321797-0.6877220500640.531901995306-0.1328041756930.01020125581940.5376522494360.120171539660.276471659922-61.6715398629-49.1066559696-21.4478672651
362.060729666734.293691121372.392937761691.585216015790.1613934652944.704757087311.64803018994-1.08823712342-1.45741308620.429437535003-0.852847560373-1.01356099860.386170627117-0.361724853519-0.7111501435090.707946472027-0.0390385410513-0.07507515708250.3819486301010.01723321416840.634697604741-47.1087640381-59.7784397876-24.3996484891
377.79442199685-1.686197154135.420464122796.411078243634.999450892889.98777696856-0.7938092449681.313226896090.194879190759-0.306994370033-0.171142578030.590618408463-0.637936807065-0.3808817309970.8121392878960.326672545172-0.05699388271160.04532069069350.563027470778-0.02612061792210.273957427302-42.6509520355-24.3609157193-35.0334464763
389.636327054150.200745371114-0.759644331177.982532280290.3901514900998.60393632620.3972275456280.760011733980.123862232974-0.75557718699-0.2057191194970.0177737186392-0.786160308483-0.67207434125-0.1887052928460.3260454361930.05836246331810.01330962167890.370898610168-0.0261267828610.300808340066-28.7079355225-14.5144539719-31.6747844152
392.138905884561.394556423453.368791511263.51252821197-0.1052462063643.921109481370.106998894007-0.35403767302-0.46951518726-0.006471234515340.0923021913528-0.2543914816680.202277444370.197719901398-0.33138690390.2683020496570.0774078457825-0.04279613180230.357870966421-0.03852626058750.365834290071-68.950110798-24.93704656894.74705535747
402.06780671861-1.62181175971-3.32427595851.785817348640.3761257585721.60306847784-0.3392213649151.29124153019-0.6239451456250.0287734050185-0.06872924781670.1630505619360.510530350944-0.7217991687910.2345438851240.716123355642-0.1374057907330.08771778717290.7208092946960.003644260202190.610844072001-49.9864657537-56.07550257126.61252100947
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 3 through 28 )AA3 - 281 - 26
22chain 'A' and (resid 29 through 39 )AA29 - 3927 - 37
33chain 'A' and (resid 40 through 64 )AA40 - 6438 - 62
44chain 'A' and (resid 65 through 75 )AA65 - 7563 - 73
55chain 'A' and (resid 76 through 78 )AA76 - 7874 - 76
66chain 'A' and (resid 84 through 101 )AA84 - 10177 - 94
77chain 'A' and (resid 102 through 117 )AA102 - 11795 - 110
88chain 'A' and (resid 118 through 137 )AA118 - 137111 - 130
99chain 'A' and (resid 138 through 147 )AA138 - 147131 - 140
1010chain 'B' and (resid 3 through 28 )BF3 - 281 - 26
1111chain 'B' and (resid 29 through 39 )BF29 - 3927 - 37
1212chain 'B' and (resid 40 through 55 )BF40 - 5538 - 53
1313chain 'B' and (resid 56 through 75 )BF56 - 7554 - 73
1414chain 'B' and (resid 76 through 101 )BF76 - 10174 - 95
1515chain 'B' and (resid 102 through 117 )BF102 - 11796 - 111
1616chain 'B' and (resid 118 through 128 )BF118 - 128112 - 122
1717chain 'B' and (resid 129 through 146 )BF129 - 146123 - 140
1818chain 'C' and (resid 2 through 18 )CK2 - 181 - 17
1919chain 'C' and (resid 19 through 28 )CK19 - 2818 - 27
2020chain 'C' and (resid 29 through 39 )CK29 - 3928 - 38
2121chain 'C' and (resid 40 through 55 )CK40 - 5539 - 54
2222chain 'C' and (resid 56 through 64 )CK56 - 6455 - 63
2323chain 'C' and (resid 65 through 73 )CK65 - 7364 - 72
2424chain 'C' and (resid 74 through 92 )CK74 - 9273 - 83
2525chain 'C' and (resid 93 through 101 )CK93 - 10184 - 92
2626chain 'C' and (resid 102 through 117 )CK102 - 11793 - 108
2727chain 'C' and (resid 118 through 127 )CK118 - 127109 - 118
2828chain 'C' and (resid 128 through 137 )CK128 - 137119 - 128
2929chain 'C' and (resid 138 through 145 )CK138 - 145129 - 136
3030chain 'D' and (resid 2 through 28 )DP2 - 281 - 27
3131chain 'D' and (resid 29 through 72 )DP29 - 7228 - 71
3232chain 'D' and (resid 73 through 101 )DP73 - 10172 - 88
3333chain 'D' and (resid 102 through 127 )DP102 - 12789 - 114
3434chain 'D' and (resid 128 through 144 )DP - T128 - 144115
3535chain 'F' and (resid 1 through 11 )FU1 - 111 - 11
3636chain 'F' and (resid 12 through 25 )FU12 - 2512 - 25
3737chain 'G' and (resid 1 through 11 )GV1 - 111 - 11
3838chain 'G' and (resid 12 through 24 )GV12 - 2412 - 24
3939chain 'H' and (resid 3 through 26 )HW3 - 261 - 24
4040chain 'I' and (resid 3 through 26 )IX3 - 261 - 24

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