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- PDB-2yme: Crystal structure of a mutant binding protein (5HTBP-AChBP) in co... -

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Basic information

Entry
Database: PDB / ID: 2yme
TitleCrystal structure of a mutant binding protein (5HTBP-AChBP) in complex with granisetron
ComponentsSOLUBLE ACETYLCHOLINE RECEPTOR
KeywordsRECEPTOR / PENTAMERIC LIGAND-GATED ION CHANNEL
Function / homology
Function and homology information


extracellular ligand-gated monoatomic ion channel activity / transmembrane signaling receptor activity / membrane / identical protein binding / metal ion binding
Similarity search - Function
Acetylcholine Binding Protein; Chain: A, / Neurotransmitter-gated ion-channel ligand-binding domain / Neurotransmitter-gated ion-channel / Neurotransmitter-gated ion-channel ligand-binding domain / Neurotransmitter-gated ion-channel ligand-binding domain superfamily / Neurotransmitter-gated ion-channel ligand binding domain / Distorted Sandwich / Mainly Beta
Similarity search - Domain/homology
Chem-CWB / PHOSPHATE ION / Soluble acetylcholine receptor
Similarity search - Component
Biological speciesAPLYSIA CALIFORNICA (California sea hare)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsKesters, D. / Thompson, A.J. / Brams, M. / Elk, R.v. / Spurny, R. / Geitmann, M. / Villalgordo, J.M. / Guskov, A. / Danielson, U.H. / Lummis, S.C.R. ...Kesters, D. / Thompson, A.J. / Brams, M. / Elk, R.v. / Spurny, R. / Geitmann, M. / Villalgordo, J.M. / Guskov, A. / Danielson, U.H. / Lummis, S.C.R. / Smit, A.B. / Ulens, C.
CitationJournal: Embo Rep. / Year: 2013
Title: Structural Basis of Ligand Recognition in 5-Ht3 Receptors.
Authors: Kesters, D. / Thompson, A.J. / Brams, M. / Van Elk, R. / Spurny, R. / Geitmann, M. / Villalgordo, J.M. / Guskov, A. / Helena Danielson, U. / Lummis, S.C.R. / Smit, A.B. / Ulens, C.
History
DepositionOct 9, 2012Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 26, 2012Provider: repository / Type: Initial release
Revision 1.1Jan 30, 2013Group: Database references
Revision 1.2Jul 29, 2020Group: Advisory / Data collection ...Advisory / Data collection / Derived calculations / Other / Structure summary
Category: chem_comp / database_PDB_caveat ...chem_comp / database_PDB_caveat / entity / pdbx_chem_comp_identifier / pdbx_database_status / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: SOLUBLE ACETYLCHOLINE RECEPTOR
B: SOLUBLE ACETYLCHOLINE RECEPTOR
C: SOLUBLE ACETYLCHOLINE RECEPTOR
D: SOLUBLE ACETYLCHOLINE RECEPTOR
E: SOLUBLE ACETYLCHOLINE RECEPTOR
F: SOLUBLE ACETYLCHOLINE RECEPTOR
G: SOLUBLE ACETYLCHOLINE RECEPTOR
H: SOLUBLE ACETYLCHOLINE RECEPTOR
I: SOLUBLE ACETYLCHOLINE RECEPTOR
J: SOLUBLE ACETYLCHOLINE RECEPTOR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)239,04435
Polymers233,43110
Non-polymers5,61325
Water22,5371251
1
F: SOLUBLE ACETYLCHOLINE RECEPTOR
G: SOLUBLE ACETYLCHOLINE RECEPTOR
H: SOLUBLE ACETYLCHOLINE RECEPTOR
I: SOLUBLE ACETYLCHOLINE RECEPTOR
J: SOLUBLE ACETYLCHOLINE RECEPTOR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,37517
Polymers116,7165
Non-polymers2,66012
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14430 Å2
ΔGint-77.2 kcal/mol
Surface area43530 Å2
MethodPISA
2
A: SOLUBLE ACETYLCHOLINE RECEPTOR
B: SOLUBLE ACETYLCHOLINE RECEPTOR
C: SOLUBLE ACETYLCHOLINE RECEPTOR
D: SOLUBLE ACETYLCHOLINE RECEPTOR
E: SOLUBLE ACETYLCHOLINE RECEPTOR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,66918
Polymers116,7165
Non-polymers2,95313
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14940 Å2
ΔGint-67.8 kcal/mol
Surface area42770 Å2
MethodPISA
Unit cell
Length a, b, c (Å)83.090, 138.900, 119.890
Angle α, β, γ (deg.)90.00, 91.07, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS oper: (Code: given
Matrix: (-1, -0.029, -0.004), (-0.024, 0.725, 0.689), (-0.017, 0.689, -0.725)
Vector: 52.963, 0.539, 0.403)

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Components

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Protein / Sugars , 2 types, 19 molecules ABCDEFGHIJ

#1: Protein
SOLUBLE ACETYLCHOLINE RECEPTOR / ACHBP


Mass: 23343.137 Da / Num. of mol.: 10 / Fragment: ACETYLCHOLINE BINDING DOMAIN, RESIDUES 20-224 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) APLYSIA CALIFORNICA (California sea hare)
Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / Strain (production host): SF21 / References: UniProt: Q8WSF8
#2: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 9
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 4 types, 1267 molecules

#3: Chemical
ChemComp-CWB / 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide / GRANISETRON / Granisetron


Mass: 312.409 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C18H24N4O / Comment: chemotherapy, antagonist*YM
#4: Chemical
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: PO4
#5: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1251 / Source method: isolated from a natural source / Formula: H2O

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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: 2.75 Å3/Da / Density % sol: 55 % / Description: NONE
Crystal growDetails: 200 MM NA2SO4, BISTRISPROPANE PH 8.5, 18% PEG3350.

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.8726
DetectorType: ADSC CCD / Detector: CCD / Date: Jun 12, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.8726 Å / Relative weight: 1
ReflectionResolution: 2.4→46.35 Å / Num. obs: 105875 / % possible obs: 99.7 % / Observed criterion σ(I): 1.5 / Redundancy: 3.8 % / Biso Wilson estimate: 35.58 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 10.6
Reflection shellResolution: 2.4→2.5 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.8 / Mean I/σ(I) obs: 1.5 / % possible all: 99.9

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2XYS
Resolution: 2.4→48.908 Å / SU ML: 0.37 / σ(F): 1.99 / Phase error: 24.57 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2263 5292 5 %
Rwork0.1695 --
obs0.1724 105852 99.71 %
Solvent computationShrinkage radii: 0.98 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 47.137 Å2 / ksol: 0.338 e/Å3
Displacement parametersBiso mean: 46 Å2
Baniso -1Baniso -2Baniso -3
1-0.9392 Å20 Å2-7.0484 Å2
2---6.3015 Å20 Å2
3---5.3623 Å2
Refinement stepCycle: LAST / Resolution: 2.4→48.908 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16400 0 382 1251 18033
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00417262
X-RAY DIFFRACTIONf_angle_d0.80523563
X-RAY DIFFRACTIONf_dihedral_angle_d20.1426430
X-RAY DIFFRACTIONf_chiral_restr0.0512641
X-RAY DIFFRACTIONf_plane_restr0.0052976
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3999-2.42720.34481740.28983308X-RAY DIFFRACTION100
2.4272-2.45570.35441780.27543390X-RAY DIFFRACTION100
2.4557-2.48570.31741770.2633349X-RAY DIFFRACTION100
2.4857-2.51720.33911760.2633354X-RAY DIFFRACTION100
2.5172-2.55030.32481750.25373331X-RAY DIFFRACTION100
2.5503-2.58520.30581770.24663349X-RAY DIFFRACTION100
2.5852-2.62210.3181760.23653339X-RAY DIFFRACTION100
2.6221-2.66130.31111760.23083362X-RAY DIFFRACTION100
2.6613-2.70290.30371750.22083316X-RAY DIFFRACTION100
2.7029-2.74720.28981770.233361X-RAY DIFFRACTION100
2.7472-2.79450.29861770.20643355X-RAY DIFFRACTION100
2.7945-2.84530.27221750.19973335X-RAY DIFFRACTION100
2.8453-2.90010.29111760.19793346X-RAY DIFFRACTION100
2.9001-2.95930.27391790.193389X-RAY DIFFRACTION100
2.9593-3.02360.24031740.19073311X-RAY DIFFRACTION100
3.0236-3.09390.26711760.17163357X-RAY DIFFRACTION100
3.0939-3.17130.24471770.17133364X-RAY DIFFRACTION100
3.1713-3.2570.22161750.17163310X-RAY DIFFRACTION100
3.257-3.35280.23161770.16463372X-RAY DIFFRACTION100
3.3528-3.4610.2221780.16223387X-RAY DIFFRACTION100
3.461-3.58470.22731750.15973314X-RAY DIFFRACTION100
3.5847-3.72820.20251760.15153353X-RAY DIFFRACTION100
3.7282-3.89780.1871770.14123362X-RAY DIFFRACTION100
3.8978-4.10320.1811770.13343362X-RAY DIFFRACTION100
4.1032-4.36010.18071760.1233343X-RAY DIFFRACTION99
4.3601-4.69650.16861760.11493340X-RAY DIFFRACTION99
4.6965-5.16860.15231780.11073373X-RAY DIFFRACTION99
5.1686-5.91550.19951770.14423368X-RAY DIFFRACTION99
5.9155-7.44860.20711770.16313373X-RAY DIFFRACTION99
7.4486-48.91840.19631780.17583387X-RAY DIFFRACTION98
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)
15.7072.1198-2.37674.5035-2.0794.8797-0.09680.2408-0.0568-0.35140.0051-0.26610.10270.1410.23380.2074-0.10640.13190.31010.06090.251662.124721.090545.789
23.06810.42-0.11375.4964-0.97261.7591-0.21010.16650.1376-0.4506-0.2013-0.7141-0.080.39350.35970.2885-0.0974-0.03770.23850.22440.549366.44978.000660.8389
30.1398-0.25050.33660.7956-0.56660.8138-0.14730.0136-0.04740.16890.09470.014-0.2421-0.082-0.08210.2559-0.0450.07380.10870.00140.118837.07378.936470.659
46.27250.8673-2.53450.7619-0.6871.81850.0584-0.1676-0.16640.2169-0.1682-0.3499-0.17910.09860.14140.21750.0009-0.12660.08330.04260.213249.862113.515264.9585
50.2447-0.11980.25421.12390.50940.6439-0.16090.15010.2195-0.20520.0573-0.3158-0.29090.2627-0.14020.1391-0.1876-0.03750.20520.1110.379860.223721.937253.5106
62.85463.1812-0.92464.3227-1.41751.3587-0.07350.0638-0.2438-0.10660.1288-0.0794-0.0112-0.01530.03550.2124-0.0245-0.01170.047-0.0030.153344.67891.867566.6766
70.42340.14860.04961.0155-0.16210.6145-0.089-0.0060.08340.1384-0.1291-0.1264-0.04320.08190.00610.188-0.08090.00320.02230.04680.136243.906811.926364.2096
89.35260.2541-3.25722.8180.15055.0711-0.0003-0.67310.12630.89220.00030.3721-0.1105-0.386-0.22610.3808-0.03530.03270.21430.09040.182733.62757.589480.5046
91.2021-0.2232-0.05530.9706-0.07170.6223-0.0601-0.34670.13860.33030.002-0.3316-0.2299-0.0344-0.0290.29850.0078-0.10860.1569-0.0220.197144.889112.490574.2829
102.138-1.6012-1.61634.08082.79762.097-0.2796-0.1989-0.56210.8876-0.01210.3280.49350.09730.19080.6877-0.071-0.24250.25640.0990.616357.4413-3.302477.8426
112.61150.0342-1.85821.64430.44643.21320.0759-0.14520.2330.2908-0.23920.0726-0.2901-0.24060.03480.34750.0113-0.01870.1664-0.04580.110736.524610.570378.5476
122.89363.4701-1.51857.5110.994.8503-0.62180.53020.3701-0.74020.63450.0859-0.5350.7405-0.12740.2351-0.14340.02530.47360.1340.670570.5714-0.326754.9535
137.59437.73340.73558.17551.96655.0025-0.46620.65691.3659-0.86520.3393-0.9925-0.97541.05190.15940.4891-0.07990.06320.5030.09060.827864.26-14.313748.6906
141.7666-0.5953-0.62192.65790.36131.46140.16270.04180.03740.064-0.1022-0.05270.2007-0.0827-0.1010.1924-0.0592-0.0850.05390.06670.240744.4016-16.718864.5566
154.88320.0926-3.09160.0088-0.11522.41250.00110.064-0.35740.28050.088-0.10750.1082-0.1239-0.00940.2180.0039-0.05640.11270.02590.275444.7113-13.079165.6357
162.34170.89730.56481.5010.81441.0883-0.06930.2061-0.2458-0.04530.1257-0.43510.05140.33590.00470.17270.0258-0.04650.180.06390.320758.427-9.523559.1896
175.5377-4.02741.87963.8032-1.27473.54830.394-0.6789-0.44030.0701-0.19280.1870.3013-0.0279-0.24770.2277-0.1051-0.11610.23260.00870.418562.1892-8.910362.9242
180.5428-0.2-0.03551.05110.15730.2510.0381-0.1694-0.17520.2168-0.07110.24080.1844-0.16560.00660.2475-0.22-0.05450.1160.12540.243834.1836-16.699969.3758
191.423-0.4213-1.51071.53670.73934.5441-0.0391-0.104-0.2950.3218-0.09630.02030.22390.32240.11860.2348-0.0189-0.08010.10990.03270.249747.2987-18.950967.1388
201.2016-0.84740.2453.0391-0.92880.61560.051-0.118-0.13330.4663-0.06570.09450.01890.03580.08930.4087-0.0228-0.01820.10990.04030.263141.4804-21.850673.2191
211.1516-1.56620.20043.4426-1.29980.83810.14980.1527-0.0705-0.5193-0.12820.0490.28920.01080.41010.47390.0171-0.2090.13410.07820.366145.752-33.441653.3611
221.7764-0.3323-1.44832.17510.01612.32830.2615-0.10390.07260.18060.0060.1372-0.194-0.0201-0.02550.2779-0.0592-0.0670.08110.0950.266838.1921-20.901671.2435
235.1845-2.03151.11491.8648-1.39166.60140.26940.3352-0.1834-0.0267-0.3464-0.58640.05711.13660.05070.1959-0.01360.05660.4433-0.010.78563.3303-18.874939.6646
242.67312.466-0.83685.9877-0.99766.693-0.01180.4141-0.1375-0.3780.0286-0.3823-0.29590.359-0.0810.2660.1654-0.01570.1442-0.04760.153947.362-18.380327.1973
251.55610.2865-0.23091.53440.41791.21460.207-0.02160.1367-0.115-0.13520.0715-0.0067-0.1617-0.08190.2364-0.0225-0.11810.10720.03090.247927.2403-18.888249.7963
262.4346-0.4383-1.22262.35840.08561.76920.22480.1932-0.381-0.2168-0.1236-0.46680.38320.4294-0.01890.30030.1660.00040.2603-0.02290.37354.151-23.532737.028
272.5466-0.741-1.17814.1252-0.45271.1380.02630.02370.0497-0.21630.12420.2465-0.1575-0.0744-0.0070.2553-0.0388-0.10420.10920.00350.312529.9185-12.805339.765
281.466-0.80780.10641.2975-0.08260.6150.10330.1267-0.1123-0.0062-0.1203-0.19690.09590.1321-0.05080.17820.0638-0.02180.07610.05250.363441.5306-19.199144.7661
290.682-0.705-1.02141.1240.53743.50510.0841-0.2523-0.51220.1673-0.07310.66470.6154-0.50560.14170.2163-0.1319-0.07650.27490.05180.509114.4546-21.97349.4391
300.519-0.201-0.29111.22150.22390.2190.02030.1824-0.2719-0.3304-0.21030.09650.2634-0.16980.14230.2647-0.046-0.06560.0492-0.02390.266832.0091-24.355339.8436
311.55450.4114-0.65821.87340.92252.23850.1765-0.1748-0.26770.2325-0.23520.0269-0.0152-0.0709-0.00660.4817-0.1502-0.04120.2115-0.05020.302323.6624-27.795446.6316
325.37040.95323.68073.460.2463.5427-0.0709-0.80980.6349-0.2706-0.04680.4154-0.1249-0.5360.33320.48360.0355-0.19520.4701-0.19910.442724.9479-17.294324.4603
331.19380.6184-0.48771.23170.09751.43040.1009-0.1313-0.14910.1789-0.08760.04440.0774-0.06290.40140.3262-0.2209-0.05550.1409-0.06920.276621.4969-25.516246.7866
345.9896-0.5932-1.85123.64511.30065.58160.01370.0982-0.471-0.26620.0606-0.56670.3380.74620.06990.23660.13420.17450.4659-0.05270.430350.4745-9.522120.1506
350.338-0.14190.82471.1651-1.75493.80330.39080.7359-0.1263-0.4729-0.357-1.40560.47920.9456-0.12730.22910.00760.03250.525-0.10980.708946.61395.632923.1833
361.8907-0.6306-1.47121.0096-0.18124.77220.1752-0.0377-0.1921-0.085-0.20980.1719-0.11330.1670.04540.12540.0245-0.08490.1465-0.04940.204422.22742.000135.5996
376.5573-3.9508-4.05656.2415.25197.81140.12160.715-0.0941-0.8726-0.0163-0.1982-0.0255-0.2288-0.1510.34730.0481-0.02690.28-0.03180.167537.5861-0.457818.0121
385.32152.6217-2.67375.6187-0.07046.22770.05570.8998-0.1418-0.914-0.0581-0.22370.29230.33710.11530.56420.08140.15370.5595-0.19380.339844.9363-10.985312.7106
390.6014-0.0715-0.17780.8444-0.00020.4748-0.0347-0.1423-0.08290.0856-0.09160.04890.0420.087-0.00390.0260.02570.00780.1325-0.04490.092733.14582.370234.2255
404.48031.3626-6.08732.2082-3.03349.49650.17020.3736-0.029-0.1964-0.0182-0.1846-0.14970.0505-0.24810.18480.03890.0050.231-0.10470.18634.7938-4.9525.9587
410.87770.06870.74410.6724-0.86321.9116-0.098-0.1656-0.05950.00630.01660.59160.0169-0.6707-0.01130.1457-0.0027-0.00720.2757-0.09140.411211.48352.225642.7658
421.24361.0611-0.13981.43290.38891.41870.10380.1531-0.122-0.1939-0.0170.3059-0.0962-0.29680.00620.09790.0355-0.08480.1708-0.00110.292820.23582.637630.8033
430.9994-0.65080.63780.4305-0.32621.1995-0.13410.0460.25170.0143-0.0417-0.0008-0.29780.05890.28130.24840.0806-0.17480.1733-0.08270.269619.645114.166628.7679
443.4563-0.1456-1.13220.5167-0.30763.6493-0.0112-0.1478-0.4577-0.0705-0.09510.26990.4423-0.414-0.03440.0982-0.0297-0.08920.1265-0.07560.25611.53271.885635.6711
450.8984-0.6353-0.49784.83683.27372.37930.01820.3586-0.20880.12540.1768-0.74140.42360.9489-0.1650.1568-0.00090.08680.3372-0.00820.345851.485217.464628.3989
461.9871-1.4969-0.77361.96-0.30641.80620.0518-0.28680.20360.2946-0.1119-0.5823-0.42440.39830.12230.3279-0.09-0.11730.21320.09470.29246.765829.69146.202
472.6850.0362-3.4350.57580.56535.8354-0.1978-0.0489-0.3897-0.0729-0.350.01410.1629-0.02480.54280.14880.0288-0.03260.1123-0.02090.21723.263814.970453.201
480.8410.2591-1.23390.6581-0.28463.6021-0.07680.15020.2235-0.099-0.1062-0.1611-0.44840.2276-0.10620.3694-0.05570.04190.23540.12470.243244.948526.298230.0439
495.80795.3914-4.96555.5894-4.58474.2465-0.34380.2673-0.2388-0.45560.2126-0.01770.42290.14460.13160.2410.0026-0.01730.1309-0.00540.154842.430917.541132.0433
501.32820.3215-0.75331.882-0.58212.25830.03260.06080.04240.2536-0.1863-0.1952-0.2396-0.01830.06630.12510.0075-0.00740.07920.01560.183636.37515.742452.1299
511.63050.6999-0.55890.7008-0.31721.79830.04040.05660.12810.01150.0820.1985-0.1906-0.0863-0.10380.11180.02130.03560.1550.03310.129632.926218.388444.6572
524.44610.5151-0.49666.27831.51844.2781-0.0311-0.43640.27270.26640.25020.7261-0.6081-0.8409-0.110.20130.11680.11130.4466-0.08620.472910.185221.815861.6048
531.961-2.7546-1.92944.06713.53845.3523-0.17460.122-0.22360.1954-0.20340.41260.1456-0.40250.22090.2404-0.0282-0.08940.088-0.00030.210128.563823.414957.1514
540.1414-0.25550.17910.5814-0.45280.5719-0.1630.01370.19310.1837-0.11810.0284-0.35910.01820.01810.22980.1107-0.11260.0477-0.00720.317531.702727.062452.5932
554.5906-1.3252-1.51293.57140.2863.1602-0.06040.2127-0.4501-0.0069-0.01490.64120.0348-0.51580.25620.22210.0874-0.0020.1639-0.09590.349719.294823.499255.6615
568.4562.40844.07816.5114-0.73367.55210.3506-0.441-0.82120.6261-0.15831.2755-0.2873-1.4718-0.24870.3270.04150.14840.6803-0.10080.7471-14.010955.423339.1706
574.9636-1.21531.09462.30210.77810.78730.0256-0.8505-0.20080.1599-0.0850.10470.1258-0.09950.15550.461-0.00220.1861.26930.30831.4349-21.204657.63730.5011
580.5659-0.0006-0.51061.32490.37860.8043-0.04760.1483-0.0119-0.3511-0.1090.2125-0.4633-0.1448-0.06770.71610.001-0.24410.14920.02120.59771.522767.575714.348
598.1217-2.72362.33042.9535-1.99841.3943-0.5204-0.60341.32031.22010.2522-0.614-0.30440.06010.0180.58270.0387-0.24070.2257-0.03630.68841.444867.824223.8679
600.7537-0.09720.42091.7943-0.34250.286-0.2989-0.19080.2880.1514-0.01840.3626-0.3954-0.35970.12490.44450.1688-0.17930.2035-0.16430.5013-7.0163.329927.7636
614.5582-2.4607-0.74572.51061.48235.94570.19040.0051.0598-0.4474-0.06190.3353-1.6892-0.2451-0.11350.45820.0494-0.11720.2533-0.0270.41691.105863.217223.3129
620.1067-0.14160.22311.34440.07740.5822-0.07760.02180.3467-0.2093-0.1105-0.0942-0.48990.0189-0.23860.6924-0.0547-0.29640.08180.08350.60554.150671.8329.2956
631.04590.136-0.43341.46820.6450.84470.0644-0.05450.21380.001-0.07860.0288-0.30610.0505-0.12890.5296-0.2659-0.20620.13980.04750.482416.006270.399319.2154
640.9648-1.9432-0.08274.0223-0.16341.07330.1210.2648-0.2553-1.0087-0.19470.5953-0.3047-0.2941-0.07090.86540.0696-0.28020.21290.02220.71560.987178.608310.3525
656.3329-5.87660.06257.8953-0.68992.53010.6191.0332-1.0699-1.9848-0.80021.9702-0.2526-0.6352-0.01960.89770.281-0.24880.4561-0.22560.9928-8.447877.31329.1586
663.3862-0.1674-1.02181.4584-0.10570.50210.1669-0.10610.0862-0.2512-0.0475-0.3462-0.10050.05240.09710.5849-0.1782-0.14820.2430.16110.69918.733572.889710.3165
670.84980.5925-0.04624.05145.37318.0331-0.1396-0.9675-0.0541-0.1832-0.63440.7206-0.2272-1.57430.87770.6760.34320.06180.91220.0350.9078-28.489759.775616.6424
681.89431.2861-4.2530.9769-2.82589.58480.18910.45560.3353-0.05320.35510.8688-0.4094-0.9902-0.47750.66990.1048-0.31530.32210.02860.7125-30.762350.6662-4.325
690.12360.3061-0.16331.0347-0.3380.2337-0.00460.01780.08310.0045-0.0075-0.1207-0.0911-0.00290.00010.5597-0.029-0.23640.21250.1840.4623-2.765159.765-7.2483
703.49620.138-2.33750.3705-0.17071.8714-0.03930.35310.34350.0177-0.00540.2612-0.6094-0.2088-0.08790.6335-0.0012-0.25330.31690.19980.6229-9.782161.267-2.7757
716.9946-3.7515-3.06155.5296-0.082.1826-0.0911-0.62940.79410.12850.15030.9537-0.8471-1.1969-0.19540.5990.3234-0.17530.7333-0.0680.9447-32.789765.915510.3025
721.1581-0.28990.22891.2255-0.36191.1475-0.186-0.12740.3052-0.01070.02230.1879-0.3235-0.2257-0.0280.49020.2063-0.36040.03070.14280.37-12.80759.21412.2978
730.7243-0.3406-0.07560.7702-0.25691.17620.02950.3660.3247-0.2202-0.0909-0.0238-0.40220.1420.05660.5779-0.0689-0.26910.31750.21280.4478-8.985856.6687-13.2471
741.20680.5599-0.03361.6041-0.21450.1556-0.0310.1980.0904-0.4227-0.02060.18670.07090.0546-0.11380.81080.0294-0.04350.27930.22210.5049-8.564470.2346-9.2446
750.3028-0.14850.09430.34470.05360.06380.03180.01720.0587-0.0099-0.0322-0.0892-0.15660.0599-0.06240.6594-0.0936-0.16020.25410.27320.52992.942568.6008-10.2828
760.1304-0.2073-0.06562.2053-0.5990.30110.24390.0211-0.2793-0.0413-0.1236-0.08330.337-0.0131-0.10560.61510.0509-0.34210.45250.17710.4333-18.618649.8682-17.6195
770.8505-0.32060.43840.9983-0.68481.3842-0.04270.03490.0440.14860.0085-0.086-0.25960.063-0.00270.5085-0.0704-0.25720.29360.23290.4236-3.186761.6688-14.5367
788.71491.8478-1.95444.21091.78255.79760.1209-0.7554-0.76120.4022-0.36790.5439-0.0789-0.85260.36120.3032-0.009-0.06690.74950.20650.8856-32.687141.38495.9708
794.19341.33820.10232.7907-1.45048.9993-0.3538-0.2080.13530.95890.42320.4116-0.15650.11990.03790.522-0.0255-0.11350.33890.20470.436-21.088325.19727.2742
802.3962-0.16860.99561.1214-0.49881.16890.1287-0.0815-0.0778-0.1861-0.13560.12420.05490.0371-0.05470.471-0.0375-0.16040.21430.08920.19-3.70233.6533-7.9178
811.62090.3719-0.23030.1676-0.09940.25290.03060.0937-0.0949-0.05050.15720.1875-0.0664-0.20390.10830.4207-0.0278-0.27290.30450.17060.4258-14.084934.4261-5.2768
823.0926-3.9798-5.57465.98476.95512.0001-0.42360.4009-0.2893-1.16390.07082.5329-0.5176-3.19860.2430.47240.0163-0.17730.91390.24240.8668-39.272939.1722-2.807
830.16240.010.02780.2653-0.04960.3639-0.00960.017-0.0023-0.11940.10490.2202-0.0642-0.26220.09450.3546-0.0536-0.30260.29110.21060.2867-12.332437.3234-1.9184
849.03122.2695-0.03213.0619-3.40294.62660.19230.74870.3929-1.15480.1553-0.12910.36691.1882-0.03940.75580.06140.24070.47040.03890.328912.370433.7664-17.988
850.8306-0.41530.35860.7316-0.75271.3315-0.06920.3807-0.0559-0.54610.13320.16880.0947-0.0891-0.19690.5787-0.1217-0.18580.30370.07780.2759-5.700731.5645-10.9291
865.474.8139-4.11215.4779-3.59226.08630.2514-0.3863-0.25080.2498-0.4546-0.2686-0.00880.68240.23650.7524-0.1356-0.07510.36030.01750.1736-3.104925.9838-15.1847
871.74130.388-1.38274.78331.67941.93880.5478-2.2424-0.05322.1155-0.5136-0.5391-0.22380.59810.04471.6305-0.5388-0.25151.18170.1230.6793-2.962512.0637-0.0725
886.75153.9845-4.87535.0816-4.21596.45680.1388-0.1306-0.0459-0.3055-0.15840.0551-0.24580.60630.06490.6863-0.163-0.13950.26770.06290.27031.664630.065-14.1211
893.18494.5832-0.89976.6059-1.15532.75420.2103-0.37660.78660.232-0.23770.5049-0.1259-0.32120.11090.1506-0.12560.08220.39450.00850.4685-22.000922.844716.3697
905.14953.38163.96865.52382.94875.5383-0.1114-0.25570.0653-0.70940.01731.30510.3076-1.29070.00210.4135-0.2256-0.10340.5534-0.030.4167-10.852825.476628.5372
911.93150.5563-1.12572.1387-0.81413.28510.2482-0.00840.03410.10690.10230.0613-0.04430.1607-0.08570.1691-0.0182-0.0820.15850.06220.190910.623427.030413.696
924.44781.8511-3.64963.2709-2.35714.5119-0.0023-0.1741-0.2518-0.0475-0.1467-0.07590.35960.05090.16320.2326-0.0032-0.06310.12580.0830.19592.789824.003714.1003
934.38744.66320.04626.30412.61244.87680.2351-0.3887-0.76610.7438-0.0780.43270.6585-0.67830.00890.4754-0.16990.0460.39560.18950.4961-19.269612.07919.1875
941.02550.12460.18741.00860.1181.5109-0.04050.0824-0.04560.0472-0.05750.19060.1205-0.24130.08440.1988-0.0028-0.04210.1185-0.02050.2365-2.931727.520814.96
954.53482.9216-1.71516.893-3.45583.97190.1449-0.1673-0.10720.1963-0.2161-0.38650.02310.17090.06550.3361-0.1469-0.09420.24080.03340.2854-7.906920.006414.164
961.90310.2829-0.01392.6293-0.09832.38930.00170.0124-0.1656-0.06280.0626-0.26470.28430.3231-0.03080.19860.031-0.07630.1482-0.02090.234914.081126.722714.8283
972.70032.3169-0.7476.829-3.7145.36870.14590.0317-0.252-0.6206-0.1346-0.03130.52730.86510.05790.3760.136-0.00060.3204-0.08240.251714.739522.0170.6065
982.1987-1.16430.28883.022-0.89962.2843-0.0111-0.07960.280.23970.1233-0.4183-0.1737-0.0814-0.13160.31960.1359-0.05120.18250.01630.344916.425423.017823.5513
992.4649-1.5044-0.09423.11210.40770.0590.15130.18250.0271-0.4653-0.1685-0.2240.21380.13210.04520.21270.1313-0.02010.2140.0530.304119.204124.381510.5235
1003.0440.1789-2.13452.2937-0.37952.02960.01580.15740.00280.06160.08430.4444-0.0008-0.2287-0.27450.1599-0.14540.07030.41020.08120.2555-10.830130.768637.0623
1013.4943-0.17520.25725.2785-1.53265.77930.0786-0.52980.13730.668-0.07191.21710.1602-0.9559-0.04210.408-0.07420.01860.3285-0.1590.5706-3.017949.47641.0022
1021.81740.2713-0.19742.01380.26311.84790.06510.0780.2406-0.23020.11030.0053-0.1486-0.0095-0.10290.1521-0.0736-0.02290.14620.03190.231718.938846.93219.5592
1033.32841.9967-1.04133.033-0.83762.63090.0971-0.42770.18810.2608-0.22620.0398-0.0845-0.04260.12150.1478-0.0183-0.05410.1685-0.00540.23111.916140.704534.4552
1042.9991.6922-2.03682.4312-1.6543.29980.012-0.42330.0632-0.1177-0.19610.13960.00620.43660.16770.092-0.0168-0.040.14790.03950.14889.331642.546627.4125
1054.65850.4518-2.43432.97651.1865.0921-0.01190.35020.06050.12330.022-1.2334-0.18521.2904-0.00180.2262-0.173-0.0130.55960.01980.723133.587752.165118.858
1063.1747-1.5393-2.87783.40861.39523.57570.4553-0.55880.5722-0.1015-0.0502-0.2116-0.57730.2259-0.32390.2856-0.0411-0.10520.2556-0.1190.41357.925556.665633.6902
1075.521-5.1607-4.79366.3544.76234.215-0.2034-0.52820.29190.51950.1937-0.60730.10420.3642-0.15420.28340.0131-0.13750.3362-0.00560.21719.044444.422936.008
1083.14760.0192-0.82890.22311.02064.92760.1124-0.15770.2541-0.09250.0934-0.1876-0.46850.2602-0.01280.1258-0.0092-0.14550.156-0.00970.343124.58545.71226.2839
1091.74830.7851-1.05045.03423.48585.86110.0134-0.4160.67530.0149-0.29670.6956-0.7511-0.29720.18650.3514-0.0753-0.24040.253-0.27760.468913.624461.246236.4899
1107.7371-1.2877-0.23448.70391.45352.8585-0.10110.1453-0.4964-0.34270.3364-1.22270.00941.2918-0.38590.2433-0.1027-0.00460.4659-0.06660.546232.923845.999318.8806
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 1:13)
2X-RAY DIFFRACTION2(CHAIN A AND RESID 14:27)
3X-RAY DIFFRACTION3(CHAIN A AND RESID 28:46)
4X-RAY DIFFRACTION4(CHAIN A AND RESID 47:64)
5X-RAY DIFFRACTION5(CHAIN A AND RESID 65:85)
6X-RAY DIFFRACTION6(CHAIN A AND RESID 86:97)
7X-RAY DIFFRACTION7(CHAIN A AND RESID 98:130)
8X-RAY DIFFRACTION8(CHAIN A AND RESID 131:142)
9X-RAY DIFFRACTION9(CHAIN A AND RESID 143:183)
10X-RAY DIFFRACTION10(CHAIN A AND RESID 184:193)
11X-RAY DIFFRACTION11(CHAIN A AND RESID 194:205)
12X-RAY DIFFRACTION12(CHAIN B AND RESID 1:13)
13X-RAY DIFFRACTION13(CHAIN B AND RESID 14:22)
14X-RAY DIFFRACTION14(CHAIN B AND RESID 23:45)
15X-RAY DIFFRACTION15(CHAIN B AND RESID 46:58)
16X-RAY DIFFRACTION16(CHAIN B AND RESID 59:102)
17X-RAY DIFFRACTION17(CHAIN B AND RESID 103:114)
18X-RAY DIFFRACTION18(CHAIN B AND RESID 115:140)
19X-RAY DIFFRACTION19(CHAIN B AND RESID 141:171)
20X-RAY DIFFRACTION20(CHAIN B AND RESID 172:183)
21X-RAY DIFFRACTION21(CHAIN B AND RESID 184:192)
22X-RAY DIFFRACTION22(CHAIN B AND RESID 193:205)
23X-RAY DIFFRACTION23(CHAIN C AND RESID 1:12)
24X-RAY DIFFRACTION24(CHAIN C AND RESID 13:30)
25X-RAY DIFFRACTION25(CHAIN C AND RESID 31:55)
26X-RAY DIFFRACTION26(CHAIN C AND RESID 56:85)
27X-RAY DIFFRACTION27(CHAIN C AND RESID 86:96)
28X-RAY DIFFRACTION28(CHAIN C AND RESID 97:123)
29X-RAY DIFFRACTION29(CHAIN C AND RESID 124:140)
30X-RAY DIFFRACTION30(CHAIN C AND RESID 141:170)
31X-RAY DIFFRACTION31(CHAIN C AND RESID 171:182)
32X-RAY DIFFRACTION32(CHAIN C AND RESID 183:193)
33X-RAY DIFFRACTION33(CHAIN C AND RESID 194:205)
34X-RAY DIFFRACTION34(CHAIN D AND RESID 1:11)
35X-RAY DIFFRACTION35(CHAIN D AND RESID 12:22)
36X-RAY DIFFRACTION36(CHAIN D AND RESID 23:54)
37X-RAY DIFFRACTION37(CHAIN D AND RESID 55:67)
38X-RAY DIFFRACTION38(CHAIN D AND RESID 68:75)
39X-RAY DIFFRACTION39(CHAIN D AND RESID 76:99)
40X-RAY DIFFRACTION40(CHAIN D AND RESID 100:117)
41X-RAY DIFFRACTION41(CHAIN D AND RESID 118:137)
42X-RAY DIFFRACTION42(CHAIN D AND RESID 138:173)
43X-RAY DIFFRACTION43(CHAIN D AND RESID 174:193)
44X-RAY DIFFRACTION44(CHAIN D AND RESID 194:205)
45X-RAY DIFFRACTION45(CHAIN E AND RESID 1:18)
46X-RAY DIFFRACTION46(CHAIN E AND RESID 19:32)
47X-RAY DIFFRACTION47(CHAIN E AND RESID 33:54)
48X-RAY DIFFRACTION48(CHAIN E AND RESID 55:73)
49X-RAY DIFFRACTION49(CHAIN E AND RESID 74:83)
50X-RAY DIFFRACTION50(CHAIN E AND RESID 84:100)
51X-RAY DIFFRACTION51(CHAIN E AND RESID 101:128)
52X-RAY DIFFRACTION52(CHAIN E AND RESID 129:136)
53X-RAY DIFFRACTION53(CHAIN E AND RESID 137:143)
54X-RAY DIFFRACTION54(CHAIN E AND RESID 144:194)
55X-RAY DIFFRACTION55(CHAIN E AND RESID 195:205)
56X-RAY DIFFRACTION56(CHAIN F AND RESID 1:12)
57X-RAY DIFFRACTION57(CHAIN F AND RESID 13:17)
58X-RAY DIFFRACTION58(CHAIN F AND RESID 18:52)
59X-RAY DIFFRACTION59(CHAIN F AND RESID 53:57)
60X-RAY DIFFRACTION60(CHAIN F AND RESID 58:113)
61X-RAY DIFFRACTION61(CHAIN F AND RESID 114:119)
62X-RAY DIFFRACTION62(CHAIN F AND RESID 120:156)
63X-RAY DIFFRACTION63(CHAIN F AND RESID 157:173)
64X-RAY DIFFRACTION64(CHAIN F AND RESID 174:188)
65X-RAY DIFFRACTION65(CHAIN F AND RESID 189:197)
66X-RAY DIFFRACTION66(CHAIN F AND RESID 198:205)
67X-RAY DIFFRACTION67(CHAIN G AND RESID 1:18)
68X-RAY DIFFRACTION68(CHAIN G AND RESID 19:26)
69X-RAY DIFFRACTION69(CHAIN G AND RESID 27:46)
70X-RAY DIFFRACTION70(CHAIN G AND RESID 47:59)
71X-RAY DIFFRACTION71(CHAIN G AND RESID 60:70)
72X-RAY DIFFRACTION72(CHAIN G AND RESID 71:127)
73X-RAY DIFFRACTION73(CHAIN G AND RESID 128:155)
74X-RAY DIFFRACTION74(CHAIN G AND RESID 156:166)
75X-RAY DIFFRACTION75(CHAIN G AND RESID 167:179)
76X-RAY DIFFRACTION76(CHAIN G AND RESID 180:192)
77X-RAY DIFFRACTION77(CHAIN G AND RESID 193:205)
78X-RAY DIFFRACTION78(CHAIN H AND RESID 1:14)
79X-RAY DIFFRACTION79(CHAIN H AND RESID 15:23)
80X-RAY DIFFRACTION80(CHAIN H AND RESID 24:45)
81X-RAY DIFFRACTION81(CHAIN H AND RESID 46:66)
82X-RAY DIFFRACTION82(CHAIN H AND RESID 67:72)
83X-RAY DIFFRACTION83(CHAIN H AND RESID 73:124)
84X-RAY DIFFRACTION84(CHAIN H AND RESID 125:139)
85X-RAY DIFFRACTION85(CHAIN H AND RESID 140:173)
86X-RAY DIFFRACTION86(CHAIN H AND RESID 174:184)
87X-RAY DIFFRACTION87(CHAIN H AND RESID 185:191)
88X-RAY DIFFRACTION88(CHAIN H AND RESID 192:205)
89X-RAY DIFFRACTION89(CHAIN I AND RESID 1:13)
90X-RAY DIFFRACTION90(CHAIN I AND RESID 14:22)
91X-RAY DIFFRACTION91(CHAIN I AND RESID 23:46)
92X-RAY DIFFRACTION92(CHAIN I AND RESID 47:63)
93X-RAY DIFFRACTION93(CHAIN I AND RESID 64:69)
94X-RAY DIFFRACTION94(CHAIN I AND RESID 70:101)
95X-RAY DIFFRACTION95(CHAIN I AND RESID 102:114)
96X-RAY DIFFRACTION96(CHAIN I AND RESID 115:158)
97X-RAY DIFFRACTION97(CHAIN I AND RESID 159:173)
98X-RAY DIFFRACTION98(CHAIN I AND RESID 174:192)
99X-RAY DIFFRACTION99(CHAIN I AND RESID 193:205)
100X-RAY DIFFRACTION100(CHAIN J AND RESID 1:13)
101X-RAY DIFFRACTION101(CHAIN J AND RESID 14:30)
102X-RAY DIFFRACTION102(CHAIN J AND RESID 31:54)
103X-RAY DIFFRACTION103(CHAIN J AND RESID 55:99)
104X-RAY DIFFRACTION104(CHAIN J AND RESID 100:127)
105X-RAY DIFFRACTION105(CHAIN J AND RESID 128:138)
106X-RAY DIFFRACTION106(CHAIN J AND RESID 139:152)
107X-RAY DIFFRACTION107(CHAIN J AND RESID 153:164)
108X-RAY DIFFRACTION108(CHAIN J AND RESID 165:184)
109X-RAY DIFFRACTION109(CHAIN J AND RESID 185:200)
110X-RAY DIFFRACTION110(CHAIN J AND RESID 201:205)

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