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- PDB-7b28: Complement inhibitor CirpA3 from Rhipicephalus pulchellus -

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Basic information

Entry
Database: PDB / ID: 7b28
TitleComplement inhibitor CirpA3 from Rhipicephalus pulchellus
ComponentsCirpA3
KeywordsIMMUNOSUPPRESSANT / Inhibitor / Complement / tick
Biological speciesRhipicephalus pulchellus (arthropod)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsLea, S.M. / Johnson, S. / Braunger, K.
Funding support United Kingdom, 5items
OrganizationGrant numberCountry
Wellcome Trust100298 United Kingdom
Wellcome Trust209194 United Kingdom
Wellcome Trust219477 United Kingdom
Medical Research Council (MRC, United Kingdom)S021264 United Kingdom
European Molecular Biology Organization (EMBO)ALTF 554-2019 United Kingdom
CitationJournal: Nat Commun / Year: 2022
Title: Structure and function of a family of tick-derived complement inhibitors targeting properdin.
Authors: Braunger, K. / Ahn, J. / Jore, M.M. / Johnson, S. / Tang, T.T.L. / Pedersen, D.V. / Andersen, G.R. / Lea, S.M.
History
DepositionNov 26, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 8, 2021Provider: repository / Type: Initial release
Revision 1.1Feb 2, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2May 1, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
F: CirpA3
A: CirpA3
B: CirpA3
C: CirpA3
D: CirpA3
E: CirpA3
G: CirpA3
H: CirpA3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)153,0739
Polymers152,9778
Non-polymers961
Water12,809711
1
F: CirpA3


Theoretical massNumber of molelcules
Total (without water)19,1221
Polymers19,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: CirpA3


Theoretical massNumber of molelcules
Total (without water)19,1221
Polymers19,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
B: CirpA3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,2182
Polymers19,1221
Non-polymers961
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
C: CirpA3


Theoretical massNumber of molelcules
Total (without water)19,1221
Polymers19,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
D: CirpA3


Theoretical massNumber of molelcules
Total (without water)19,1221
Polymers19,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
E: CirpA3


Theoretical massNumber of molelcules
Total (without water)19,1221
Polymers19,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: CirpA3


Theoretical massNumber of molelcules
Total (without water)19,1221
Polymers19,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: CirpA3


Theoretical massNumber of molelcules
Total (without water)19,1221
Polymers19,1221
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)68.366, 150.298, 68.430
Angle α, β, γ (deg.)90.000, 91.833, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 49 through 94 or resid 96...
d_2ens_1(chain "B" and (resid 49 through 94 or resid 96...
d_3ens_1(chain "C" and (resid 49 through 94 or resid 96...
d_4ens_1(chain "D" and (resid 49 through 94 or resid 96...
d_5ens_1(chain "E" and (resid 49 through 94 or resid 96...
d_6ens_1(chain "F" and (resid 49 through 94 or resid 96...
d_7ens_1(chain "G" and (resid 49 through 94 or resid 96...
d_8ens_1(chain "H" and (resid 49 through 94 or resid 96...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1SERLYSB2 - 48
d_12ens_1ASNGLYB50 - 51
d_13ens_1ILEGLUB53 - 69
d_14ens_1VALLEUB71 - 89
d_15ens_1TYRALAB91 - 105
d_16ens_1ASNGLYB109 - 118
d_17ens_1PROGLYB120 - 123
d_18ens_1LEUCYSB125 - 129
d_19ens_1GLUALAB132 - 135
d_110ens_1VALGLUB137 - 139
d_111ens_1ASNGLNB141 - 151
d_21ens_1SERLYSC2 - 48
d_22ens_1ASNGLYC50 - 51
d_23ens_1ILEGLUC53 - 69
d_24ens_1VALLEUC71 - 89
d_25ens_1TYRALAC91 - 105
d_26ens_1ASNGLYC109 - 118
d_27ens_1PROGLYC120 - 123
d_28ens_1LEUCYSC125 - 129
d_29ens_1GLUALAC132 - 135
d_210ens_1VALGLUC137 - 139
d_211ens_1ASNGLNC141 - 151
d_31ens_1SERLYSD2 - 48
d_32ens_1ASNGLYD50 - 51
d_33ens_1ILEGLUD53 - 69
d_34ens_1VALLEUD71 - 89
d_35ens_1TYRALAD91 - 105
d_36ens_1ASNGLYD109 - 118
d_37ens_1PROGLYD120 - 123
d_38ens_1LEUCYSD125 - 129
d_39ens_1GLUALAD132 - 135
d_310ens_1VALGLUD137 - 139
d_311ens_1ASNGLND143 - 153
d_41ens_1SERLYSE2 - 48
d_42ens_1ASNGLYE50 - 51
d_43ens_1ILEGLUE53 - 69
d_44ens_1VALLEUE71 - 89
d_45ens_1TYRALAE91 - 105
d_46ens_1ASNGLYE109 - 118
d_47ens_1PROGLYE120 - 123
d_48ens_1LEUCYSE125 - 129
d_49ens_1GLUALAE132 - 135
d_410ens_1VALGLUE137 - 139
d_411ens_1ASNGLNE141 - 151
d_51ens_1SERLYSF2 - 48
d_52ens_1ASNGLYF50 - 51
d_53ens_1ILEGLUF53 - 69
d_54ens_1VALLEUF71 - 89
d_55ens_1TYRALAF91 - 105
d_56ens_1ASNGLYF109 - 118
d_57ens_1PROGLYF120 - 123
d_58ens_1LEUCYSF125 - 129
d_59ens_1GLUALAF132 - 135
d_510ens_1VALGLUF137 - 139
d_511ens_1ASNGLNF141 - 151
d_61ens_1SERLYSA2 - 48
d_62ens_1ASNGLYA50 - 51
d_63ens_1ILEGLUA53 - 69
d_64ens_1VALLEUA71 - 89
d_65ens_1TYRALAA91 - 105
d_66ens_1ASNGLYA109 - 118
d_67ens_1PROGLYA120 - 123
d_68ens_1LEUCYSA125 - 129
d_69ens_1GLUALAA132 - 135
d_610ens_1VALGLUA137 - 139
d_611ens_1ASNGLNA145 - 155
d_71ens_1SERLYSG2 - 48
d_72ens_1ASNGLYG50 - 51
d_73ens_1ILEGLUG53 - 69
d_74ens_1VALLEUG71 - 89
d_75ens_1TYRALAG91 - 105
d_76ens_1ASNGLYG109 - 118
d_77ens_1PROGLYG120 - 123
d_78ens_1LEUCYSG125 - 129
d_79ens_1GLUALAG132 - 135
d_710ens_1VALGLUG137 - 139
d_711ens_1ASNGLNG144 - 154
d_81ens_1SERLYSH2 - 48
d_82ens_1ASNGLYH50 - 51
d_83ens_1ILEGLUH53 - 69
d_84ens_1VALLEUH71 - 89
d_85ens_1TYRALAH91 - 105
d_86ens_1ASNGLYH109 - 118
d_87ens_1PROGLYH120 - 123
d_88ens_1LEUCYSH125 - 129
d_89ens_1GLUALAH132 - 135
d_810ens_1VALGLUH137 - 139
d_811ens_1ASNGLNH141 - 151

NCS oper:
IDCodeMatrixVector
1given(-0.998782668342, -0.0488332071929, -0.006964143521), (-0.0488270316925, 0.998806692892, -0.00105413947877), (0.00700731017062, -0.000712817785001, -0.99997519444)43.1923728806, 1.24732958191, 31.8833466596
2given(0.110328985629, -0.98487623634, 0.133590097023), (0.989308461301, 0.0959252172104, -0.109850448802), (0.095374437502, 0.144281501919, 0.984929725856)-14.4960222595, -38.1849328979, -13.6770975506
3given(-0.157912892627, 0.978547505722, -0.132318923013), (0.982975102535, 0.143032052526, -0.115333341872), (-0.0939333068689, -0.148278828547, -0.984474439925)59.5440143921, -36.2644185612, 45.8509719637
4given(0.0228387154739, -0.0140930965429, -0.999639823989), (-0.222571932433, 0.974734464619, -0.018827065008), (0.974648720293, 0.222921753343, 0.0191249553685)61.8815204133, -32.2743245543, -6.91557488695
5given(-0.0323065097333, 0.0101104416702, 0.99942686996), (0.14352091018, 0.989632704338, -0.00537204292965), (-0.989119829834, 0.143265102078, -0.0334226383859)-37.3589222613, -40.3736622886, 35.5629158841
6given(0.0839664403234, 0.182356718262, 0.979640579092), (0.994960433325, -0.0694113348167, -0.0723588468409), (0.0548030383883, 0.980779329872, -0.187265942124)-50.2752688528, -82.0884510093, 44.0701463321
7given(-0.0874723482952, -0.174570289708, -0.980751651661), (0.946530098725, 0.29233677287, -0.13645506013), (0.310530772212, -0.940247002218, 0.139664649536)74.8282870617, -67.9509807976, -30.0533951171

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Components

#1: Protein
CirpA3


Mass: 19122.100 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rhipicephalus pulchellus (arthropod) / Production host: Escherichia coli (E. coli)
#2: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 711 / 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: 2.49 Å3/Da / Density % sol: 50.58 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.2 M ammonium sulphate, 30% (w/v) PEG 4000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.9762 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Apr 15, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 2.1→68.33 Å / Num. obs: 78899 / % possible obs: 99 % / Redundancy: 3.4 % / CC1/2: 0.991 / Net I/σ(I): 5.1
Reflection shellResolution: 2.11→2.14 Å / Num. unique obs: 11656 / CC1/2: 0.471

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Processing

Software
NameVersionClassification
XDSdata reduction
Aimlessdata scaling
MOLREPphasing
Cootmodel building
PHENIX1.18rc4_3812refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: CirpA1

Resolution: 2.1→62.25 Å / Cross valid method: FREE R-VALUE / Phase error: 31.4472
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2504 3223 5.32 %
Rwork0.217 57306 -
obs0.2218 60529 75.38 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 33.86 Å2
Refinement stepCycle: LAST / Resolution: 2.1→62.25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9935 0 5 711 10651
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002810148
X-RAY DIFFRACTIONf_angle_d0.531313672
X-RAY DIFFRACTIONf_chiral_restr0.04561407
X-RAY DIFFRACTIONf_plane_restr0.0031818
X-RAY DIFFRACTIONf_dihedral_angle_d15.81653750
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2BX-RAY DIFFRACTIONTorsion NCS0.551172516361
ens_1d_3BX-RAY DIFFRACTIONTorsion NCS0.679551702071
ens_1d_4BX-RAY DIFFRACTIONTorsion NCS0.770527807564
ens_1d_5BX-RAY DIFFRACTIONTorsion NCS0.553848935171
ens_1d_6BX-RAY DIFFRACTIONTorsion NCS0.430795804876
ens_1d_7BX-RAY DIFFRACTIONTorsion NCS0.681371969605
ens_1d_8BX-RAY DIFFRACTIONTorsion NCS0.723289356428
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1-2.140.386570.28321221X-RAY DIFFRACTION30.14
2.14-2.180.2752470.27671336X-RAY DIFFRACTION33.99
2.18-2.220.3211880.27211576X-RAY DIFFRACTION39.16
2.22-2.260.3303930.26431741X-RAY DIFFRACTION43.57
2.26-2.310.29491000.26191953X-RAY DIFFRACTION48.67
2.31-2.370.28021280.26562214X-RAY DIFFRACTION54.83
2.37-2.420.33571430.26752407X-RAY DIFFRACTION60.17
2.42-2.490.2771420.26992631X-RAY DIFFRACTION66.61
2.49-2.560.2921650.26022853X-RAY DIFFRACTION70.85
2.56-2.650.28021490.25923091X-RAY DIFFRACTION76.53
2.65-2.740.28181660.25653220X-RAY DIFFRACTION80.54
2.74-2.850.29331900.25463435X-RAY DIFFRACTION85.28
2.85-2.980.32222090.24593606X-RAY DIFFRACTION89.9
2.98-3.140.25811940.23313719X-RAY DIFFRACTION93.63
3.14-3.330.29871880.22543747X-RAY DIFFRACTION93.96
3.33-3.590.24262170.21233766X-RAY DIFFRACTION92.55
3.59-3.950.20861990.20043672X-RAY DIFFRACTION91.78
3.95-4.520.22882130.17553686X-RAY DIFFRACTION91.49
4.52-5.70.19322080.1773756X-RAY DIFFRACTION92.63
5.7-62.250.22881830.20343820X-RAY DIFFRACTION93.74
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.35212000149-1.416309971091.800681957221.7311428131-0.1062189081622.13532171420.1270151214840.5793225440850.0118312288493-0.165593718712-0.352441622702-0.06237908621640.01053077482510.1540117407970.2605604751450.1185278322260.01115042913280.04086754924160.3419417145980.06033677799950.2564755976071.94563824096-47.7972453183-9.77681759176
22.250029430721.070313707120.3521139115682.26946857033.30294702097.92504698936-0.03008483363050.182519104437-0.2420812586160.193304746909-0.2368987279350.02543982859920.460264237561-0.2472265586730.2184850560590.1534665178160.04141833831130.02514018089950.1966850629470.04454712025070.190826977627-0.894137980871-53.4584915631-3.50266180816
38.84868546529-0.9136345298453.310426029174.75123597775-0.2098372018897.329924562750.110653087599-0.254696341707-0.6081346574470.5046396912370.0130548599770.06522047610890.138678246712-0.0974554416965-0.1308533307020.1921371867180.03188969399730.02835395826860.217710492843-0.052680823740.184502974079-2.29080575726-58.7418732577-2.17660634049
45.91524234394-1.29809696657-1.108345370729.111521031475.334479676243.123560282770.5440599886780.2048221611810.737346424917-1.00244528888-0.1194485232720.687338843352-1.577279165820.602453281711-0.3547458505440.2980814840840.01700697979380.02399771326570.7372404392230.1451918040290.260233323823-15.5473881467-41.3451569632-12.7167716392
52.473525461130.963467657586-1.633512584721.58101419779-0.1973531141981.53558267189-0.130100498937-0.403985686325-0.041677360083-0.08840949540220.0327437870758-0.06676177335370.0858005988921-0.07404048963350.09755713580270.1117569878560.0510822921124-0.02032292339460.3540639687170.04086525783330.195021407701-0.511631139504-45.7650766918-3.30749515288
63.18105386494-0.844789364939-4.528755675988.04125034679-1.680463485877.8830122087-0.1700712328520.544176450862-0.09849114502870.377566890964-0.30412991578-0.147830551233-0.03514745853550.9421353777390.4151047799350.134508724308-0.0200844461065-0.01711522882710.5316562798270.06986915802550.2610487622276.30912761994-34.5885117938-1.87090497371
76.85252476376-3.91711018067-0.2479395125117.75166030222-0.5590569055135.15035295733-0.652533253281-0.4960567796540.2744710638551.336556442420.6642219235050.298745095146-0.1672952899910.5495138248520.1255571215470.393142104234-0.06548148013570.0249714941430.2167342690070.06336319422790.2518480910897.66536678253-45.04353149365.61380048324
84.47857031426-0.1293925903920.2761973225411.205911585470.4749542072873.025918894850.174348974836-0.3075364112410.2219565594460.00582035653205-0.03897404728180.0001867453717120.1245594205540.344105599062-0.1109296598520.334961284978-0.04883576282850.0704231852470.149141624069-0.05441688121510.15281575128137.3467013972-13.235475305840.9810257165
97.099707363242.34381377038-6.398601283376.96823637198-3.315872696427.73644404615-0.277535086739-0.140910105226-0.910808513407-0.197399261713-0.409121318876-0.7967740610520.4653743269790.4924894921840.7091004527810.2018946709620.005704147041330.0285456478630.277162167581-0.03693697851350.33438939938844.0693257112-22.359792772734.6835166846
104.710639392470.431503793243-2.293993474233.16953698285-0.8455975834177.20605498819-0.603101723351-0.354436169448-0.202593546981-0.2784234080010.4749666706440.4814441130961.237797374420.174999873470.1116792581230.3897726918530.02549123660840.08451242874570.149488624418-0.04991566130790.37061243675733.4959019477-23.288366335436.3273765588
112.82186462721-0.570132861305-1.375292233862.74893999534-1.424054794233.207903727420.3288660079350.9091345630810.00338044761896-0.4031114969470.128113655255-0.02979241296540.330251495480.942635653983-0.3135598775940.1284780575020.02174394695560.1788343567120.936062824374-0.08877122093740.16173774225140.8620780303-11.669379741425.7558822456
122.229047238392.70260414971-0.09912344850586.381093651431.40999139344.41418317481-0.117832956274-0.464265227174-0.0968079929145-0.3195449536890.0986878038354-0.468732387152-0.2302620674570.3970784951820.02056966458290.1454750656660.05448736368620.0554631198940.214003453501-0.02950087384760.34195659402541.9704459367-8.3572962296637.7725669706
134.07702494569-0.6843200557040.282072022931.631859843560.3867145768610.536620960488-0.0753089028198-0.2008996932350.1219755854740.2072298524580.00465604242948-0.05825883043740.1236151069380.08598710003350.06637552710060.2278848755680.0003301209286530.04854519666310.11369850350.01815672068420.12956671898734.78844045-9.6013042447541.3351424324
149.7758372083-4.696586808843.998756041856.74910272604-5.668205971624.73590072439-0.132468053412-0.9886788783851.25932917191-0.134899717014-0.385942288975-0.5062434452850.121971193005-0.5983583539920.4700341658670.327990242033-0.1176550565060.005435171725520.340942096008-0.1499572041510.35756757353336.23027134761.2111573605244.2598408069
155.36655743716-2.953164230581.496464296425.81140533541-4.809520827558.207370465990.03137258106770.339661082588-0.6786413777590.397084425819-0.4744135138450.7652440032620.1343100071210.1702760506580.428602971060.273233564852-0.0363519943080.1120836422610.314718130786-0.1024627924990.30323278743628.5384782083-13.396592189749.1858615409
164.768066153891.17234325545-1.840594476352.801793283950.126369333173.5937726094-0.1506367317990.1753522963970.0721890883741-0.06642896026540.1109365367720.2279776930940.115280387843-0.1776785637290.04844903024810.14390919760.0271863659782-0.02430230315360.129393272030.02498126021840.1241666133916.24831244797-13.8283271623-8.8157286207
174.22535492004-0.0912131841123.648386098993.72988420084-0.1925327902456.342729165670.000932012669096-0.78919613068-0.219294476071-0.6840983504420.3342032720130.102148400059-0.596685986548-1.75851751937-0.04101115680450.221270475842-0.250334630411-0.09118129102030.0196345019544-0.103616018170.259453698207-0.101054470964-23.3218786619-2.579958361
185.04153020412-1.09567528989-4.11866392575.189456496842.593154180528.98713346819-0.347403403013-0.294222379609-0.385015675901-0.3452672119440.110181383864-0.3356401965780.2367707275670.8281620407770.2287935467930.253947451417-0.008026928723330.006801739163560.1632604193340.03991677074030.21653740510510.5562527784-23.7075713176-4.3277075705
190.897908281236-0.0407895949690.8773849851173.64500147338-2.309921530592.21220292776-0.922785685108-0.565629233070.8395617152921.35832714712-0.03664378362610.782539107312-1.19862840023-1.953136213180.5995992215410.2211096407770.2175552429220.1540056852961.11351424927-0.152255222550.384521902984-3.48833434478-8.761101511078.77457945282
202.0694587242-2.92521842618-3.164339624552.030175191310.7661325135244.49198535188-0.198876970322-1.23260724075-0.6963105201070.4665842630560.532878446424-1.25812841822-0.6100178567370.33970008527-0.4078710570230.445650127962-0.0172186414148-0.1023382140430.527179565628-0.1179093443860.43843863954710.816217358-17.35501594583.41656923289
212.98173068530.6442528661133.233566083354.05411584081-0.01132316807578.06986520607-0.1478277141860.580186922922-0.0969894638464-0.06106210203960.1062921393860.399531502196-0.560223106827-0.3373310326160.03122781269770.1843751508210.09028225176690.01184000133410.272188580379-0.01812874285150.2215639477931.45288681449-9.26536207523-5.70143816772
222.195276680840.7233260690532.063387963311.89049953030.1726367017112.20445769974-0.033474655401-0.2026702260340.0745023720543-0.2474238200330.06211709610330.0370256575889-0.322408121715-0.213817866061-0.01194407728980.1966970514070.02668653780530.04766685705530.1550197456340.005431975706790.148758091918.692943835-10.0759402684-9.13804490611
237.367958854976.940939076653.490893097918.746568724661.976946611752.410649590361.09741800825-1.261312983571.452605159820.102586640788-0.6026533991290.0813974728074-0.735868676887-0.17999191108-0.2590214776150.6170633084580.04672791935450.2238553274990.449649246806-0.0107405544040.4518412865656.160222051680.385578267109-12.4151944182
246.67912649858-1.93037478372-1.639935951598.226308953935.150254099426.041826655430.326643838981-1.073124435880.1119702558410.750085668032-0.803107152772-0.584976790010.422634533695-0.222175733070.3195139162990.22539266311-0.0785307062965-0.01433630654140.5835300520060.06177770303370.36929731464714.6527070505-12.0076446736-16.1065918705
254.490743011981.35779734231-0.9401928288932.33859546537-0.2490328515993.382322063090.08678820935790.08170502444280.0944932879882-0.07466328208120.0639048612349-0.05151408219-0.217159941555-0.203610447427-0.09314512108230.1864824663450.03964441841480.02010623566570.168318745767-0.002372762483580.099375439401613.0288258751-7.5312441575424.8025748529
267.27528858391.68249672019-2.821029353993.190158044194.855134340552.01062266512-0.1817032411350.8046347300651.1666433587-0.694696960640.2095187061560.6146549476-1.12233628601-1.756055812510.04553592153650.7030018952440.1344739053030.07617059956020.36635594170.1168824877060.6648737465741.122695597324.917607051213.2529134911
271.966331753631.442089731751.734125682622.4763672101-0.2495409042096.133418409590.00299046410123-0.04385360473780.1130427097780.09806389160970.0352238335720.094189040185-0.241968835502-0.300458003176-0.03159490513440.1501721917990.07254391020310.01423140504930.2150857380980.009584168477330.1698537320894.95708517897-7.4678883154925.9076429464
281.545871357662.354156048090.2546318320232.088847838171.11316812870.28103287849-0.322603472245-0.532246776770.42334655172-0.1104324114020.2705616311112.49417446386-0.269167132208-0.6379792136050.04738132631260.2795967774870.03378309562690.01317584670150.9810337974950.1417515333930.673269900666-5.51757100891-6.6588010055934.1861305304
293.39132517681-0.503850554957-0.853565737885.13044621051-0.4136379523114.992385606030.3754429621380.050998434593-0.211643121497-0.444456870458-0.2173946007330.1539909634840.0154479852734-0.960739302086-0.1607986143250.367126748623-0.02855762778920.04980685103920.3740205730610.0072897409290.1823542672024.75137300967-16.552204821533.3012978228
305.31875016596-0.0946604534722-0.1995364559372.140582302070.03506362859165.056555114020.0754046761755-0.08008965628790.1283450554660.08153801868-0.0520624337960.0429081599984-0.04638786531480.271243989625-0.01440764356530.270502392514-0.04252638107850.05475495786970.178959073899-0.0137058136110.11124952967930.566837354-6.889395187087.56650855738
317.45432941705-3.029811340540.4423709968094.61043278547-5.253684407497.61584634759-1.26669609747-1.20686464931.982985018141.536356867170.445858099345-0.563941311493-2.328563592881.802666989630.7161457121991.12646054795-0.1656020129670.09047353524530.602952575609-0.1842753549580.81609823283541.56657079576.1816813462419.35862702
323.12436445066-1.453576882310.02209452075672.60728250116-0.1659287421314.30162732606-0.09112654046530.1671285264450.0851858227181-0.140300243050.0946488855629-0.108820314728-0.05151098921130.367570519779-0.0105934048230.266591198536-0.07079475886040.02428604630840.24751373971-0.06924748144530.15990465400138.4227345013-6.548516003896.30298678534
335.0236125324-1.67084735714-1.559521813635.54656061956-2.049230848921.89602243501-0.138596461687-0.7486365778960.4987242396390.04560874459330.515547785857-1.38264634202-0.4461001940520.778665571157-0.3340324044350.381156112553-0.1080151425620.1166401380881.03321718573-0.08182592870760.4040808582148.8016078744-5.35132087539-2.04672483839
348.21281567811.07318759284-0.888068604734.75721623896-0.2119968388820.7778948573910.2034091251630.677364057089-0.621437457348-0.832861053214-0.00854665861159-0.3401043822650.01369017351591.08535248398-0.1986305895220.3052224448510.02679648585290.1137251202360.5870319405-0.04110289837710.19901532997336.9263589238-14.9776166958-2.36473776199
352.211863799350.466670206594-1.09956962473.93177918775-0.8159801992992.988320094260.0344805295453-0.2895750328510.02854516221370.455056192246-0.006826551135680.0310617697262-0.1118477994360.0643012820163-0.02074506963270.1695441920590.0237322910023-0.03007834058360.193650214740.01449604341290.19601149115821.8055521544-54.322625270927.3267563014
364.86077775150.616646123881-1.039932790245.37291823727-1.620217297881.32166562328-0.275791875385-0.700604782944-0.3659302026950.2558882327850.272118477683-0.188594920824-0.286083024776-0.107938409506-0.06184663706740.179875822195-0.02201328408170.01366505165740.5434662864730.1671568000830.2313892614328.4834617566-64.65223969231.8225756478
378.181998848410.5570272188092.364021971764.42586169129-1.309967555534.39578495433-0.171462141620.524938341804-0.871115188961-0.3019545444630.244066154037-0.0227414247634-0.2062322304540.0205641566812-0.08357414329470.261585621865-0.02554688360390.03043311046340.08686946086810.07161068873720.27698275240926.707249367-63.023191669221.2617754805
388.76150193522-3.16537624129-5.395539653244.944945231291.157499049023.452241228210.210780169774-2.116245659481.283411802220.46276988192-0.23362435432-1.08465409447-0.866949946082-0.5542274601660.1266692079260.622966039131-0.0977110469923-0.2044436262350.9694217044710.1192080999830.25401635860339.5463928666-50.556166950837.629758127
395.21373311621-1.032108996740.7889588499152.4526126664-0.1538709290112.30701853780.00567698036417-0.5038540275480.0420283125191-0.0394402602494-0.102034837726-0.20453970448-0.004083675086460.2602106724560.1154813335480.284082153214-0.0582401875551-0.03071139254630.1506115217420.09599388058950.23727466108628.4970522609-52.883995600528.732060974
401.724585678810.524236472451-0.572152038121.24704301635-0.1630135486832.01918489978-0.242154915225-0.4022847586550.372504332292-0.219843245532-0.174129866936-0.0526152618377-0.274016777385-0.1723230018610.3329866883540.3358242642730.0469490368361-0.06340294569980.1523264713160.04697625476110.20641313085926.5660763744-49.201290212723.9826832577
412.59027939253-1.914357447652.301340895181.4084824345-1.709358122681.995322778670.4590405503960.8258025208330.09945106566150.479443649916-0.3940418142390.7277720309840.252926318484-0.564793863147-0.02003817721960.1609684302720.072025868180.06868336702650.530540187153-0.005335182186450.3756992695538.95271901833-52.326520125629.5868439649
429.102005433652.143886026512.383327723424.17024382454-4.677088442128.164870451420.457964369213-1.235016206861.24966784431-0.3336059542210.134446527676-0.630857901579-2.1800469414-1.58447836425-0.1029697131770.8041259385790.1501696633920.1742007612120.24429233296-0.3117102743540.7168921006818.2722573813-40.370619133529.7664517256
433.49589323544-2.70419654326-1.772627682642.080601486071.005348650387.326673362270.405199528762-0.259515255709-0.1875530021740.000720005973616-0.249911477324-0.370800361089-0.03273114796810.96912523379-0.08868074742160.4312671842060.162724536898-0.08946944631230.3768914338160.1194481172180.27656664671714.6240455925-51.080188173419.3919059034
443.177332407360.08538934357560.1335052963033.30858197609-0.450075376143.24742097743-0.177783482206-0.3340650970160.08343822954760.4232369569050.114122663870.24107730827-0.109429698051-0.3026983673620.07941466624890.1610141069880.0511663860670.01913448702240.268511266920.02007774319920.163166589856-14.8947293515-45.144652966722.8470010593
456.275548743781.35370084204-0.5672889062845.29212564322-1.082975217262.3871119851-0.143655357689-0.5600049378120.1313716358080.3087457161860.043528016940.03159949159690.1497477421940.1138459940350.0859186680010.1816909910710.06582812768060.03145918323450.435847393467-0.01203832405860.142741868101-14.671168948-48.227324580529.2646991716
462.85987355676-0.1625367519050.3651959834384.55819266977-0.4995432891275.6353091702-0.103266103055-0.865859732976-0.1812664992480.659022331245-0.0521034609429-0.0978893649930.3087373709640.3699962822880.1339930758890.25468093760.0899126975317-0.005073565521240.4553975563150.07275017498590.292394407086-1.83397094574-52.025764386530.8513602315
473.82870182013-0.259164358117-0.6663150452672.188333972071.215794736323.927235759650.0777779836945-0.263864564661-0.07194175163460.00981200261764-0.0508895580093-0.00485708781955-0.04326458629390.21234492003-0.02552941831850.1091793556920.0247107082086-0.0108121207210.1682285618320.06279755461980.14490135870537.1800925467-43.73094801374.32897580227
482.31196917136-1.198152105542.461472546341.427109304690.1768312129495.133591035070.0009696726485831.143288814782.54206232908-1.062587177490.326530271319-1.01466675695-2.260089330170.947447129992-0.1687651736330.756696507764-0.2622851809390.2271210797650.4887446311020.22459843421.1031741293748.6765133174-29.2765738902-4.31722166965
494.8376543627-1.57158105355-2.203068315824.039216378911.806065312734.22213649256-0.0967303597876-0.164572919404-0.1760281641030.08661262460210.2163666628210.2255614783520.03613148910510.0475748423048-0.1331694847960.128277837131-0.01750686693280.01005850019920.1637591528810.05349626147430.20994748066938.9087375897-41.937362587-4.22706497038
504.71302422784-1.16144367787-0.191277947535.49239875619-0.5144628831666.155841386980.2186061849750.65586383628-0.0851853470554-0.349025528312-0.372509382836-0.07790165988250.115933352728-0.01815327639980.09812779329620.1357687951250.0163654583707-0.01543220082810.2042621116880.009144311852770.23307147131525.6038039211-44.2764013963-6.25006698775
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'F' and (resid 48 through 66 )FA48 - 661 - 20
22chain 'F' and (resid 67 through 85 )FA67 - 8521 - 39
33chain 'F' and (resid 86 through 108 )FA86 - 10840 - 62
44chain 'F' and (resid 109 through 119 )FA109 - 11963 - 73
55chain 'F' and (resid 120 through 176 )FA120 - 17674 - 126
66chain 'F' and (resid 177 through 188 )FA177 - 188127 - 138
77chain 'F' and (resid 189 through 203 )FA189 - 203139 - 155
88chain 'A' and (resid 48 through 75 )AB48 - 751 - 29
99chain 'A' and (resid 76 through 85 )AB76 - 8530 - 39
1010chain 'A' and (resid 86 through 108 )AB86 - 10840 - 62
1111chain 'A' and (resid 109 through 129 )AB109 - 12963 - 83
1212chain 'A' and (resid 130 through 143 )AB130 - 14384 - 97
1313chain 'A' and (resid 144 through 176 )AB144 - 17698 - 126
1414chain 'A' and (resid 177 through 189 )AB177 - 189127 - 139
1515chain 'A' and (resid 190 through 203 )AB190 - 203140 - 151
1616chain 'B' and (resid 48 through 75 )BC48 - 751 - 29
1717chain 'B' and (resid 76 through 85 )BC76 - 8530 - 39
1818chain 'B' and (resid 86 through 108 )BC86 - 10840 - 62
1919chain 'B' and (resid 109 through 119 )BC109 - 11963 - 73
2020chain 'B' and (resid 120 through 129 )BC120 - 12974 - 83
2121chain 'B' and (resid 130 through 143 )BC130 - 14384 - 97
2222chain 'B' and (resid 144 through 176 )BC144 - 17698 - 126
2323chain 'B' and (resid 177 through 188 )BC177 - 188127 - 138
2424chain 'B' and (resid 189 through 203 )BC189 - 203139 - 151
2525chain 'C' and (resid 48 through 108 )CD48 - 1081 - 62
2626chain 'C' and (resid 109 through 119 )CD109 - 11963 - 73
2727chain 'C' and (resid 120 through 176 )CD120 - 17674 - 126
2828chain 'C' and (resid 177 through 188 )CD177 - 188127 - 138
2929chain 'C' and (resid 189 through 203 )CD189 - 203139 - 153
3030chain 'D' and (resid 48 through 108 )DE48 - 1081 - 62
3131chain 'D' and (resid 109 through 119 )DE109 - 11963 - 73
3232chain 'D' and (resid 120 through 176 )DE120 - 17674 - 126
3333chain 'D' and (resid 177 through 188 )DE177 - 188127 - 138
3434chain 'D' and (resid 189 through 203 )DE189 - 203139 - 151
3535chain 'E' and (resid 48 through 75 )EF48 - 751 - 29
3636chain 'E' and (resid 76 through 85 )EF76 - 8530 - 39
3737chain 'E' and (resid 86 through 108 )EF86 - 10840 - 62
3838chain 'E' and (resid 109 through 119 )EF109 - 11963 - 73
3939chain 'E' and (resid 120 through 143 )EF120 - 14374 - 97
4040chain 'E' and (resid 144 through 166 )EF144 - 16698 - 117
4141chain 'E' and (resid 167 through 176 )EF167 - 176118 - 126
4242chain 'E' and (resid 177 through 188 )EF177 - 188127 - 138
4343chain 'E' and (resid 189 through 203 )EF189 - 203139 - 151
4444chain 'G' and (resid 48 through 119 )GG48 - 1191 - 73
4545chain 'G' and (resid 120 through 166 )GG120 - 16674 - 117
4646chain 'G' and (resid 167 through 203 )GG167 - 203118 - 154
4747chain 'H' and (resid 48 through 107 )HH48 - 1071 - 61
4848chain 'H' and (resid 108 through 119 )HH108 - 11962 - 73
4949chain 'H' and (resid 120 through 166 )HH120 - 16674 - 117
5050chain 'H' and (resid 167 through 203 )HH167 - 203118 - 151

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