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- PDB-5fjv: Crystal structure of the extracellular domain of alpha2 nicotinic... -

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Basic information

Entry
Database: PDB / ID: 5fjv
TitleCrystal structure of the extracellular domain of alpha2 nicotinic acetylcholine receptor in pentameric assembly
ComponentsNEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2
KeywordsACETYLCHOLINE-BINDING PROTEIN / NACHR / EXTRACELLULAR DOMAIN / NICOTINIC ACETYLCHOLINE RECEPTOR / EPIBATIDINE / AGONIST / ALPHA2
Function / homology
Function and homology information


modulation of inhibitory postsynaptic potential / neuron projection cytoplasm / quaternary ammonium group binding / Highly calcium permeable nicotinic acetylcholine receptors / Highly calcium permeable postsynaptic nicotinic acetylcholine receptors / acetylcholine receptor activity / acetylcholine-gated channel complex / acetylcholine-gated monoatomic cation-selective channel activity / synaptic transmission, cholinergic / acetylcholine receptor signaling pathway ...modulation of inhibitory postsynaptic potential / neuron projection cytoplasm / quaternary ammonium group binding / Highly calcium permeable nicotinic acetylcholine receptors / Highly calcium permeable postsynaptic nicotinic acetylcholine receptors / acetylcholine receptor activity / acetylcholine-gated channel complex / acetylcholine-gated monoatomic cation-selective channel activity / synaptic transmission, cholinergic / acetylcholine receptor signaling pathway / heterocyclic compound binding / intercellular bridge / membrane depolarization / monoatomic ion transport / response to nicotine / cellular response to nicotine / postsynaptic membrane / neuron projection / synapse / signal transduction / nucleoplasm / membrane / plasma membrane
Similarity search - Function
Nicotinic acetylcholine receptor / Acetylcholine Binding Protein; Chain: A, / Neurotransmitter-gated ion-channel ligand-binding domain / Neurotransmitter-gated ion-channel, conserved site / Neurotransmitter-gated ion-channels signature. / Neurotransmitter-gated ion-channel transmembrane domain / Neurotransmitter-gated ion-channel transmembrane region / Neurotransmitter-gated ion-channel transmembrane domain superfamily / Neuronal acetylcholine receptor / Neurotransmitter-gated ion-channel ...Nicotinic acetylcholine receptor / Acetylcholine Binding Protein; Chain: A, / Neurotransmitter-gated ion-channel ligand-binding domain / Neurotransmitter-gated ion-channel, conserved site / Neurotransmitter-gated ion-channels signature. / Neurotransmitter-gated ion-channel transmembrane domain / Neurotransmitter-gated ion-channel transmembrane region / Neurotransmitter-gated ion-channel transmembrane domain superfamily / Neuronal acetylcholine receptor / 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
EPIBATIDINE / Neuronal acetylcholine receptor subunit alpha-2
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
AuthorsGiastas, P. / Kouvatsos, N. / Chroni-Tzartou, D. / Tzartos, S.J.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2016
Title: Crystal Structure of a Human Neuronal Nachr Extracellular Domain in Pentameric Assembly: Ligand-Bound Alpah2 Homopentamer.
Authors: Kouvatsos, N. / Giastas, P. / Chroni-Tzartou, D. / Poulopoulou, C. / Tzartos, S.J.
History
DepositionOct 13, 2015Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 10, 2016Provider: repository / Type: Initial release
Revision 1.1Aug 17, 2016Group: Database references
Revision 1.2Sep 28, 2016Group: Database references
Revision 1.3Jan 10, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Oct 23, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2
B: NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2
C: NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2
D: NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2
E: NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)126,49510
Polymers125,4525
Non-polymers1,0435
Water00
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16970 Å2
ΔGint-76.6 kcal/mol
Surface area42430 Å2
MethodPISA
Unit cell
Length a, b, c (Å)101.524, 116.559, 129.546
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2 / ALPHA2 ECD NACHR


Mass: 25090.400 Da / Num. of mol.: 5 / Fragment: EXTRACELLULAR DOMAIN, RESIDUES 59-265
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Organ: BRAIN / Production host: PICHIA PASTORIS (fungus) / Strain (production host): X33 / References: UniProt: Q15822
#2: Chemical
ChemComp-EPJ / EPIBATIDINE / (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTANE


Mass: 208.687 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C11H13ClN2 / Comment: alkaloid*YM
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.05 Å3/Da / Density % sol: 59.74 % / Description: NONE
Crystal growpH: 5.5 / Details: 100 MM BICINE PH 9.5, 20% PEG 8000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1
DetectorType: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Aug 30, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.2→47.26 Å / Num. obs: 26037 / % possible obs: 99.9 % / Observed criterion σ(I): 2.6 / Redundancy: 6.6 % / Biso Wilson estimate: 85.43 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 18.2
Reflection shellResolution: 3.2→3.37 Å / Redundancy: 7 % / Rmerge(I) obs: 0.88 / Mean I/σ(I) obs: 2.6 / % possible all: 99.7

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1UV6

1uv6


Resolution: 3.2→47.263 Å / SU ML: 0.53 / σ(F): 1.35 / Phase error: 32.95 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.3079 1299 5 %
Rwork0.2237 --
obs0.2279 25981 99.94 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.2→47.263 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8514 0 70 0 8584
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0128860
X-RAY DIFFRACTIONf_angle_d1.97712085
X-RAY DIFFRACTIONf_dihedral_angle_d15.8713199
X-RAY DIFFRACTIONf_chiral_restr0.0881286
X-RAY DIFFRACTIONf_plane_restr0.0091516
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2001-3.32820.37051430.29292685X-RAY DIFFRACTION100
3.3282-3.47960.4141660.29482693X-RAY DIFFRACTION100
3.4796-3.6630.40541360.27632711X-RAY DIFFRACTION100
3.663-3.89240.3311470.24612702X-RAY DIFFRACTION100
3.8924-4.19280.33021360.22952728X-RAY DIFFRACTION100
4.1928-4.61440.26171410.19462722X-RAY DIFFRACTION100
4.6144-5.28130.25961480.18132755X-RAY DIFFRACTION100
5.2813-6.65090.30421410.23032776X-RAY DIFFRACTION100
6.6509-47.26820.28211410.20632910X-RAY DIFFRACTION100
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)
10.1827-0.0057-0.03440.18530.09510.0413-0.0633-0.08251.0341-0.14730.21910.12510.8725-0.3791-0.00091.01640.17510.04180.59840.10070.732-14.610918.9941-20.566
20.96010.4163-0.40530.5502-0.2210.1678-0.50060.45690.4269-0.12240.6435-0.80180.3067-1.540.01971.0541-0.023-0.30.68340.03580.55370.180118.5714-9.8171
30.6283-0.2314-0.08110.63930.11820.0252-0.7713-1.4979-0.48460.34140.4542-0.0296-0.1672-0.89690.02151.31730.05850.01520.87080.01320.3955-7.01252.10932.8483
40.0075-0.0339-0.03150.19480.21560.2353-0.39980.3744-0.21180.51070.1870.16270.98290.8523-0.00031.17190.2892-0.04821.04810.14270.6798-0.9715-19.40331.5621
50.32340.197-0.11120.31870.02160.0796-0.6893-0.7585-0.26081.30811.18790.31170.1874-0.66580.02520.98230.2596-0.04820.84750.2850.6242-7.28680.2412-1.7248
60.0180.0141-0.06180.1445-0.07440.19720.1575-0.37040.85730.69610.3767-0.648-1.0851-0.5595-0.00541.03950.2923-0.02920.9375-0.01650.9887-10.243721.3516-8.8878
70.1164-0.0994-0.09950.07370.07020.09471.1046-0.02920.2943-0.50820.035-0.4924-0.60240.1734-0.00311.1126-0.12260.10310.72520.19050.961-20.112820.3573-13.8431
80.04390.0690.15010.5636-0.02780.3017-0.0043-0.29930.0427-0.2831-0.13230.1019-0.6355-0.4556-0.00160.91440.0967-0.06660.65520.05740.4569-2.98166.9034-9.416
90.10480.1557-0.20030.3227-0.23180.3487-0.4256-0.7036-0.5464-0.09880.1009-0.67170.08210.2687-0.04820.56080.1665-0.36991.01490.48750.95745.9097-6.9816-2.7221
100.11260.1249-0.22280.1757-0.29520.4475-0.6339-0.2234-0.8320.3040.34930.07522.254-0.09340.03670.72630.15280.14540.59330.01030.7779-7.57631.842-11.4266
110.39360.281-0.02880.1955-0.05190.6987-0.2356-0.6956-0.0750.01960.3598-0.2849-0.762-0.05870.00010.94610.27860.09410.74130.04330.7532-8.48954.4646-5.6042
120.1342-0.0935-0.0340.068-0.00510.09230.27530.54440.28540.1584-0.5843-0.17970.01060.3337-0.03031.13420.3315-0.45521.31520.08461.66952.6495-18.530111.3947
135.59463.2704-3.02526.8711-0.51441.947-0.25660.5388-1.6072-0.0559-0.52190.99550.4324-0.19-0.46760.9077-0.01910.06091.66660.22671.0299-2.9361-23.290314.8712
140.20240.1037-0.12650.43040.20490.26540.18190.03140.2205-0.27030.8954-0.13010.0913-0.40850.01690.75250.2584-0.30190.69120.04980.6435.13521.5382.6101
151.5784-1.06840.13320.8644-0.25630.2122-0.5636-0.26790.86710.5996-0.1213-0.2006-1.0967-0.3253-0.0691.42770.3305-0.25890.771-0.22460.6278-0.68749.65055.256
161.52330.48430.61192.16140.45560.2822-0.89040.3851-0.9418-0.0428-0.7924-0.75840.83650.7869-2.88182.5584-0.8391.08640.76970.58891.7876-12.7104-1.47368.1956
170.74150.12041.18021.05-0.01381.9139-0.55981.5165-0.5751-0.52730.6389-0.334-0.0616-0.57330.40250.8691-0.12940.77681.59760.21951.5542-11.8336-14.85995.9877
181.05820.09550.72460.00510.1543.5489-0.35250.14880.25380.06870-0.4378-0.05670.1704-4.15881.96480.3126-0.0721.0327-0.19270.14463.9521.882511.564
190.72010.62480.11190.54680.09570.0122-0.49130.943-0.6820.19460.1083-0.7816-1.6271-0.1883-0.02071.102-0.1163-0.41190.6919-0.03540.694414.05316.42965.4655
200.0603-0.040.0020.41710.11680.01450.2492-0.6016-0.37341.05260.73060.19670.14910.40930.00630.96780.6422-0.21261.13140.24670.8104-4.389-12.74959.8972
210.55390.1837-0.02760.26850.36340.64990.9109-0.893-0.5816-1.5749-0.8368-0.883-0.8220.5932-0.00440.91240.0548-0.08440.50460.15421.04638.508324.1185-11.8903
221.5693-0.1719-1.2170.23080.19560.95670.63680.73990.8223-0.18470.00080.631-1.1320.12270.15761.3583-0.0695-0.43330.94880.10660.658617.198615.4006-21.4078
230.92051.36680.32192.12021.14174.30420.24050.1298-0.61550.25620.264-0.87010.6148-0.02530.88180.3836-0.4745-0.17330.56160.67561.857730.893211.088-16.4608
241.2636-0.6314-0.81450.34090.13752.2021-0.2087-0.51640.59030.23170.1964-0.36140.74050.5730.33880.19540.1406-0.61480.63610.16191.013420.7374-4.2928-1.6662
250.11820.034-0.27910.20440.27091.26311.11390.4206-1.3486-0.6667-0.2959-0.1541-0.1218-1.40980.06310.9704-0.0679-0.23950.8192-0.21511.406114.2981-24.2725-5.4541
260.50830.2323-0.28090.1296-0.12620.59120.338-0.0104-0.3880.3753-0.2486-1.19550.5317-0.5568-0.04280.4530.0543-0.34980.58170.07810.706716.4956-9.3452-3.8011
270.1275-0.1131-0.04260.10760.03570.00480.0849-0.04810.25531.0399-0.1005-0.3797-1.14420.5043-0.00131.2416-0.1253-0.40920.8054-0.04551.155322.549515.3776-10.9333
280.05810.0067-0.00350.1721-0.09950.0858-0.5881-0.0496-0.1192-0.36960.42930.326-1.04180.1768-0.00541.22550.2426-0.22670.7275-0.08081.519915.073125.1228-2.7672
291.79291.95450.29573.70931.88681.729-0.2036-0.1018-0.48-0.71550.6372-0.3378-0.5658-0.18520.90590.8118-0.0285-0.58040.53940.13570.536917.49394.3596-13.6364
30-0.0101-0.0236-0.01980.16340.10470.0703-0.0423-0.1775-0.3226-1.3870.15260.4766-0.4999-0.05390.00440.71990.1088-0.15270.78610.05230.532714.73-9.017-13.8145
310.13850.1482-0.1070.14030.01970.5238-0.1673-0.29410.55130.7184-0.2339-0.6363-0.13750.14920.00180.7134-0.0278-0.33870.6534-0.20120.816617.77112.5716-6.3757
320.21320.11160.02850.95240.69940.55170.0729-0.58850.3316-0.83280.2888-0.4266-0.4227-0.04930.01750.5327-0.0997-0.43080.4767-0.13540.717115.0784-5.6649-7.6448
330.2328-0.63110.50591.822-1.58881.79760.4651-0.5774-0.5256-0.8534-0.5781-0.7030.85790.46990.03620.8264-0.0515-0.28210.70570.53191.79422.034-28.83160.8851
340.4891-0.1466-0.08510.0546-0.05350.7613-0.38850.6627-0.67790.09890.3585-1.10740.0381-0.09590.08810.93660.1562-0.29460.42680.08210.956925.3099-16.2024-4.35
350.0352-0.0341-0.06220.03240.01720.1148-0.90470.25770.19160.26290.7015-0.9034-0.47890.91090.00470.6593-0.0682-0.11840.67710.04131.082530.25210.0695-17.2873
360.0802-0.09410.01790.29630.45451.04770.9177-1.19171.05191.63140.56811.3792-0.77470.05760.10560.96440.0368-0.24370.9899-0.23712.343727.84360.11951.7865
370.34410.6558-0.13921.2054-0.42460.5591-1.22-0.28680.80550.56770.72030.22560.652-0.6943-0.33541.11740.40540.04950.87670.70221.299716.9787-12.35386.7781
380.30320.17260.08360.06910.03650.0195-0.2758-0.7809-0.09540.1147-0.0633-0.0032-0.09670.303-0.006-0.46990.4024-1.54710.61330.50191.622234.2947-8.5443-10.3774
390.9334-0.4843-0.02640.5456-0.10340.0260.25230.5164-0.85770.1099-0.0656-0.73060.2295-0.15020.0169-0.0256-0.2987-0.5290.7338-0.40651.54132.754-6.9599-16.5648
402.71880.0646-0.96490.70941.0952.1186-0.68360.15670.2470.0858-0.1935-0.5658-0.41860.4974-6.07511.19450.1915-0.06580.73280.46631.285521.1396-20.43595.8028
411.7241-0.61660.08890.23480.06020.3549-0.31870.11522.4373-0.03630.1684-0.3594-1.25020.5813-0.07351.6104-0.38370.39970.61020.07151.684925.30516.0016-30.3104
420.3918-0.9146-0.01444.08342.13763.44180.2385-0.5570.1879-1.3385-0.94270.4825-1.4236-0.2277-0.49990.914-0.3758-0.08231.00620.17580.842516.90285.1175-40.2274
430.53720.3609-0.53010.79920.21991.1056-0.16570.30720.0527-0.57680.2612-0.2541-0.34340.5150.66681.4494-0.44850.52710.72390.12840.433924.9296-6.8374-44.9815
440.1452-0.0050.04280.24460.07390.03760.98610.3803-0.38550.4140.8497-0.5039-0.08180.0363-0.00280.89560.1383-0.30780.7369-0.1831.306825.3773-19.1637-23.3737
450.755-0.0860.29431.0274-0.58760.41020.57411.59040.1253-0.24290.81870.69550.0508-0.94160.15241.238-0.3911-0.0350.9293-0.01960.776213.8301-31.8081-18.8753
460.1928-0.13290.06120.23890.10860.17150.27230.1043-0.1963-0.6957-0.3456-0.9954-0.1006-0.07840.00250.4822-0.0964-0.05650.4207-0.07960.982123.7147-15.881-25.5698
470.6440.1674-0.47520.0437-0.12170.36950.6228-0.4270.3302-0.2084-0.4132-0.40620.14810.90570.02610.77440.0190.22750.97480.16010.948427.28874.0301-39.5879
480.27540.07370.13230.01660.03090.06221.06040.54350.078-0.00270.83990.2759-1.02040.70120.01581.3652-0.31370.00271.21270.5841.534434.288412.959-31.361
490.10450.0454-0.12060.18760.0680.19110.02020.37531.3388-0.050.1586-0.31230.2446-0.0754-0.00230.4845-0.15730.09090.6959-0.03631.053819.8125-0.5992-31.6133
500.6382-0.20090.42630.1809-0.03540.36660.99751.0983-0.7612-0.0272-0.73511.5361-0.371-0.62160.03670.6466-0.28970.03990.8651-0.0440.908813.5872-20.1577-30.4008
510.04030.0030.12920.0672-0.03610.41080.1377-0.5886-1.21730.3648-0.56630.81910.1583-0.48930.00170.6217-0.0475-0.09460.68470.07531.337716.0886-8.5799-25.4897
520.2260.1486-0.23540.66790.31940.8425-0.21690.08470.5003-0.2430.63-1.25970.48190.13650.09890.1915-0.23640.05710.9734-0.00061.089826.515-3.7073-30.1103
530.19570.58060.4491.94571.73652.10540.3753-0.14880.4971-0.3120.04570.00331.6899-0.1333-0.01350.8430.1472-0.29140.7784-0.08751.134417.2343-29.7443-25.7023
540.1758-0.02820.0560.0012-0.00690.0194-0.35110.7649-0.4196-0.7991-1.0441-0.46670.33090.79460.00191.33040.3477-0.14590.8694-0.11081.622723.9308-41.8595-24.1504
550.5737-0.1263-0.07630.60950.43010.40610.51710.1897-0.43-0.6251-0.2916-1.35090.48530.76250.00670.6176-0.00940.16090.8036-0.0340.721918.3846-17.8692-38.7666
560.1893-0.0232-0.10470.0248-0.03220.11050.20590.06510.60560.24321.0584-0.4883-0.7646-0.3285-0.00230.92210.1629-0.00161.1628-0.11610.895532.2489-16.8691-35.0388
577.6629-4.0647-5.31732.68833.6626.11260.10590.64932.3941-0.3120.7723-0.6881-0.97161.13920.74540.7407-0.1642-0.36741.4106-0.48321.44230.3596-22.5358-17.9749
583.1929-1.81480.43292.6313-0.32910.09140.82970.20390.4293-2.0085-0.2094-1.378-0.25760.21980.48530.9599-0.18820.37990.6847-0.16840.854422.7918-25.4996-38.2458
590.01610.03060.00620.0308-0.01180.03530.09350.4753-1.0677-0.9098-0.255-0.3405-0.1967-0.6067-0.00920.61410.13980.17861.01340.05980.587515.8931-19.8766-44.3382
602.5175-1.48421.41482.3226-0.8530.79310.5621-1.18120.0929-0.92890.53140.2589-1.3661-0.95050.13550.72920.2194-0.20930.8738-0.34631.214227.0625-31.5042-21.797
610.02990.0010.05180.0413-0.10030.25371.0059-0.02680.9978-0.0168-0.63210.54730.2622-0.0946-0.00520.90710.00180.02861.02530.02440.6369.34415.1301-49.4528
620.6321-0.9420.69572.8353-0.95380.7594-0.27220.24030.61210.12070.84870.5519-1.8193-0.59220.11391.17680.08460.00780.67850.03660.2728-4.71992.4269-42.5418
631.0449-0.054-0.07720.05890.0680.0803-0.41270.7764-0.2699-0.5852-0.02490.1193-0.32960.4742-0.459-0.252-0.5407-1.10710.8537-0.2551-0.2959-9.7465-11.3286-48.2367
640.07950.0506-0.00560.0786-0.04170.03730.83880.7507-0.6184-0.30720.36420.12150.89970.5524-0.00020.8074-0.0226-0.0880.6623-0.23830.71934.6618-28.1495-32.6899
650.41740.0642-0.46410.6269-0.61260.97630.4322-0.1337-0.52260.28380.41640.56650.55550.17580.01370.5854-0.0105-0.03040.66330.06550.5540.4922-28.9781-25.9323
661.0445-0.40630.09510.9136-0.45250.26490.05650.5865-0.4103-0.98020.20890.4741-0.3490.6039-0.0341.08690.1183-0.38170.7303-0.12680.1108-2.4206-8.8396-47.6699
672.07541.45440.5123.3830.93812.0340.59920.28530.42080.16810.7371-0.3434-1.31991.02690.55941.6404-0.38390.68351.2992-0.00210.40368.1389-0.2422-57.453
680.26140.39030.24221.04440.23780.51870.24340.0242-0.18330.1413-0.325-0.5642-0.1654-0.4315-0.32651.1717-0.13950.34690.61010.0297-0.15498.1061-4.7864-44.8115
690.0612-0.08020.06780.1608-0.11990.06610.53890.3577-0.27980.60590.60040.13990.0240.05050.00740.53690.0480.07080.4755-0.01760.3192-5.3841-11.0207-37.4576
700.0536-0.09540.25830.1308-0.37921.1403-1.0502-0.0881-0.91931.11810.53161.2193-0.8376-0.051-0.01670.68060.03030.18490.59540.01990.876-6.0778-19.5189-26.711
710.62590.3037-0.10020.8073-0.76810.8215-0.4329-0.3493-0.5698-0.0566-0.7842-0.32870.7327-0.1392-0.06130.90870.06340.1350.7036-0.09580.34975.7529-10.2353-37.937
720.783-0.0494-0.08160.3110.31930.3478-0.05640.3067-0.0172-0.7738-0.0471-0.3269-0.57260.0899-0.00130.501-0.0828-0.10940.7609-0.17540.41432.9406-13.5897-42.4823
731.7086-0.66560.76357.07510.19690.63860.1835-1.8992-2.09590.77530.0873-0.34761.37920.29570.18271.87620.9782-0.1241.30810.75580.7113-5.6331-35.0514-24.1393
740.5470.2314-0.01640.2130.13280.1681-0.09180.01540.6317-0.31230.6246-0.4773-0.27240.06260.70841.9753-0.7504-0.95921.08960.31571.7012-5.7557-42.1016-27.964
751.35620.47970.56150.34540.35490.36950.3109-0.2281-0.3131-0.82450.50420.69390.208-1.15140.00030.6548-0.0592-0.05740.64540.12740.573-11.3544-17.9293-38.9306
766.9832-2.31275.55260.7868-2.04586.4107-0.50580.7202-0.1975-0.5498-0.5780.62210.04770.3628-1.99571.49860.922-0.06240.2326-0.01781.00792.4138-28.6767-44.9074
770.42250.48930.06680.55360.080.01241.50.0388-0.08330.5983-0.2696-1.1765-0.27131.07840.01711.17540.141-0.18911.1226-0.11311.04856.5341-36.2218-32.0235
781.78860.51240.39140.2209-0.01720.2533-0.59690.32530.9821-0.7358-0.02171.3742-0.5480.1095-0.09861.0336-0.1723-0.56190.73210.12571.0193-14.028-26.2611-39.1822
790.25380.2876-0.42030.2912-0.42520.6283-0.2896-0.11820.1386-0.0511-0.28390.05390.1504-0.4332-0.09750.56790.0229-0.40270.7412-0.04890.9721-17.2168-18.9442-36.6311
800.3087-0.36610.23550.7288-0.04480.35120.3711-0.3033-1.89630.20160.75280.54710.7026-0.17690.12270.5513-0.091-0.38860.82040.40181.56360.3943-40.3673-31.0386
811.8771-0.94340.40560.457-0.20130.0909-0.9345-0.51790.32520.81730.158-0.87180.24520.8405-0.09420.98540.142-0.12820.51860.05380.1344-14.03166.9022-42.9174
822.7028-1.0874-0.55540.44490.20610.1108-0.42380.7464-1.0241-0.48380.3531.0738-2.6376-0.3324-0.02141.0301-0.1022-0.37630.714-0.04380.8385-13.981710.9243-27.0694
834.9277-0.06460.138-0.0013-0.00250.00240.101-0.65590.9736-0.0743-0.34850.4814-0.4803-0.992-0.45430.26510.89490.30050.99890.16160.4594-26.18047.5286-20.4875
840.2251-0.26340.29740.87770.06240.4467-0.07740.1246-0.70370.13140.18590.9717-0.59060.30680.00360.3617-0.01270.03830.68880.13110.594-16.7208-18.9323-18.8374
850.4320.3556-0.29690.3937-0.050.44760.2422-0.4563-0.5561-0.2663-0.04350.21410.271-0.07110.00410.4433-0.02770.07660.58450.08410.7011-12.1481-19.4215-14.9638
860.0815-0.07280.03110.1323-0.07960.05550.04550.62940.43520.41-0.27070.3437-0.8644-0.3772-0.00080.6510.0735-0.06150.68580.23680.7169-23.31144.5307-28.7689
870.0673-0.00670.01250.0206-0.00650.02770.29620.92820.35010.3998-1.1876-1.36920.1392-0.11340.0051.02260.3548-0.11090.9510.23721.0505-23.73694.3358-44.5067
880.3291-0.1153-0.25020.4384-0.11090.4502-0.08510.55730.6166-0.0576-0.18890.60590.5185-0.1812-0.00350.7351-0.0306-0.03840.63130.07940.8135-14.8655-0.1893-30.6576
890.22640.17380.08660.13790.09240.0455-0.2394-0.1330.0031.3426-0.0921-0.5438-0.55660.345-0.02360.42070.0452-0.0060.54520.20430.7946-11.3724-9.9302-11.6697
900.1302-0.2176-0.11090.30810.18150.1085-0.14440.3635-1.19970.27020.91470.7113-0.27651.330.14870.4579-0.0641-0.15550.66520.08150.4013-10.7962-7.3099-25.3304
910.1363-0.0919-0.08460.06530.06770.16440.40820.07770.23510.28180.30271.01160.0744-0.3796-0.00210.43340.0562-0.10660.64280.11650.8089-22.1806-1.9971-31.824
92-0.0347-0.04150.01420.2082-0.09390.0911-0.057-0.3888-0.82690.4684-0.13410.0043-0.13380.21660.00380.4818-0.0680.08090.8560.25950.4454-12.3123-20.5623-12.0519
930.08590.00850.10130.5786-0.2880.1984-0.5161-0.9679-1.01631.28650.10260.15550.5110.0522-0.12250.87050.19290.34120.72620.50441.268-18.2502-28.7291-6.4871
940.8999-0.59280.38061.6527-0.48650.20610.1199-0.2564-0.04040.79580.20270.6353-1.43580.00780.01560.77970.07310.07660.82070.15790.3165-19.4177-0.499-11.7524
950.05230.1621-0.09061.0401-0.7210.50210.77210.5114-0.53290.8139-0.176-0.5001-0.5145-0.61780.07310.50510.05580.11380.93540.22350.9592-27.4497-5.2141-17.9863
960.3168-0.5417-0.8631.24530.33846.4360.41850.67560.4161-1.0506-0.4432-0.2591-1.6897-0.3284-0.78541.06930.0344-0.90890.44691.44411.8008-24.4762-20.1396-25.299
970.1373-0.1583-0.07930.17320.10920.07760.2483-0.32840.29460.40970.143-1.1447-0.13070.3135-0.00450.7397-0.25510.20580.71820.21281.435-16.3367-29.6904-19.3544
98-0.00390.11120.00741.28850.17920.0087-0.21090.24750.0435-0.4547-0.05290.68370.1959-0.65020.010.77420.36830.61691.13720.29440.9287-26.9588-13.052-10.0656
990.4024-0.1257-0.23530.4649-0.24010.3731-0.0234-0.2686-0.527-0.0809-0.1075-0.09310.15440.1801-0.17290.23220.87540.70961.03850.28460.8953-21.10830.0464-3.583
1001.06820.37521.41761.84711.1662.8230.474-1.3146-0.86990.4726-0.50020.68740.8588-0.981-1.82050.4298-0.11340.08630.78060.34720.7892-20.2415-26.8632-12.4892
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 2:9)
2X-RAY DIFFRACTION2(CHAIN A AND RESID 10:26)
3X-RAY DIFFRACTION3(CHAIN A AND RESID 27:35)
4X-RAY DIFFRACTION4(CHAIN A AND RESID 36:47)
5X-RAY DIFFRACTION5(CHAIN A AND RESID 48:58)
6X-RAY DIFFRACTION6(CHAIN A AND RESID 59:66)
7X-RAY DIFFRACTION7(CHAIN A AND RESID 67:75)
8X-RAY DIFFRACTION8(CHAIN A AND RESID 76:89)
9X-RAY DIFFRACTION9(CHAIN A AND RESID 90:98)
10X-RAY DIFFRACTION10(CHAIN A AND RESID 99:106)
11X-RAY DIFFRACTION11(CHAIN A AND RESID 107:122)
12X-RAY DIFFRACTION12(CHAIN A AND RESID 123:130)
13X-RAY DIFFRACTION13(CHAIN A AND RESID 131:138)
14X-RAY DIFFRACTION14(CHAIN A AND RESID 139:150)
15X-RAY DIFFRACTION15(CHAIN A AND RESID 151:158)
16X-RAY DIFFRACTION16(CHAIN A AND RESID 159:166)
17X-RAY DIFFRACTION17(CHAIN A AND RESID 167:177)
18X-RAY DIFFRACTION18(CHAIN A AND RESID 178:186)
19X-RAY DIFFRACTION19(CHAIN A AND RESID 187:195)
20X-RAY DIFFRACTION20(CHAIN A AND RESID 196:207)
21X-RAY DIFFRACTION21(CHAIN B AND RESID 1:9)
22X-RAY DIFFRACTION22(CHAIN B AND RESID 10:18)
23X-RAY DIFFRACTION23(CHAIN B AND RESID 19:27)
24X-RAY DIFFRACTION24(CHAIN B AND RESID 28:37)
25X-RAY DIFFRACTION25(CHAIN B AND RESID 38:45)
26X-RAY DIFFRACTION26(CHAIN B AND RESID 46:54)
27X-RAY DIFFRACTION27(CHAIN B AND RESID 55:65)
28X-RAY DIFFRACTION28(CHAIN B AND RESID 66:74)
29X-RAY DIFFRACTION29(CHAIN B AND RESID 75:90)
30X-RAY DIFFRACTION30(CHAIN B AND RESID 91:102)
31X-RAY DIFFRACTION31(CHAIN B AND RESID 103:114)
32X-RAY DIFFRACTION32(CHAIN B AND RESID 115:123)
33X-RAY DIFFRACTION33(CHAIN B AND RESID 124:135)
34X-RAY DIFFRACTION34(CHAIN B AND RESID 136:143)
35X-RAY DIFFRACTION35(CHAIN B AND RESID 144:155)
36X-RAY DIFFRACTION36(CHAIN B AND RESID 156:163)
37X-RAY DIFFRACTION37(CHAIN B AND RESID 164:177)
38X-RAY DIFFRACTION38(CHAIN B AND RESID 178:187)
39X-RAY DIFFRACTION39(CHAIN B AND RESID 188:199)
40X-RAY DIFFRACTION40(CHAIN B AND RESID 200:207)
41X-RAY DIFFRACTION41(CHAIN C AND RESID 1:9)
42X-RAY DIFFRACTION42(CHAIN C AND RESID 10:21)
43X-RAY DIFFRACTION43(CHAIN C AND RESID 22:29)
44X-RAY DIFFRACTION44(CHAIN C AND RESID 30:38)
45X-RAY DIFFRACTION45(CHAIN C AND RESID 39:46)
46X-RAY DIFFRACTION46(CHAIN C AND RESID 47:56)
47X-RAY DIFFRACTION47(CHAIN C AND RESID 57:65)
48X-RAY DIFFRACTION48(CHAIN C AND RESID 66:74)
49X-RAY DIFFRACTION49(CHAIN C AND RESID 75:86)
50X-RAY DIFFRACTION50(CHAIN C AND RESID 87:95)
51X-RAY DIFFRACTION51(CHAIN C AND RESID 96:105)
52X-RAY DIFFRACTION52(CHAIN C AND RESID 106:120)
53X-RAY DIFFRACTION53(CHAIN C AND RESID 121:128)
54X-RAY DIFFRACTION54(CHAIN C AND RESID 129:137)
55X-RAY DIFFRACTION55(CHAIN C AND RESID 138:154)
56X-RAY DIFFRACTION56(CHAIN C AND RESID 155:162)
57X-RAY DIFFRACTION57(CHAIN C AND RESID 163:174)
58X-RAY DIFFRACTION58(CHAIN C AND RESID 175:188)
59X-RAY DIFFRACTION59(CHAIN C AND RESID 189:198)
60X-RAY DIFFRACTION60(CHAIN C AND RESID 199:207)
61X-RAY DIFFRACTION61(CHAIN D AND RESID 1:11)
62X-RAY DIFFRACTION62(CHAIN D AND RESID 12:20)
63X-RAY DIFFRACTION63(CHAIN D AND RESID 21:30)
64X-RAY DIFFRACTION64(CHAIN D AND RESID 31:39)
65X-RAY DIFFRACTION65(CHAIN D AND RESID 40:53)
66X-RAY DIFFRACTION66(CHAIN D AND RESID 54:62)
67X-RAY DIFFRACTION67(CHAIN D AND RESID 63:71)
68X-RAY DIFFRACTION68(CHAIN D AND RESID 72:81)
69X-RAY DIFFRACTION69(CHAIN D AND RESID 82:89)
70X-RAY DIFFRACTION70(CHAIN D AND RESID 90:98)
71X-RAY DIFFRACTION71(CHAIN D AND RESID 99:107)
72X-RAY DIFFRACTION72(CHAIN D AND RESID 108:121)
73X-RAY DIFFRACTION73(CHAIN D AND RESID 122:130)
74X-RAY DIFFRACTION74(CHAIN D AND RESID 131:138)
75X-RAY DIFFRACTION75(CHAIN D AND RESID 139:157)
76X-RAY DIFFRACTION76(CHAIN D AND RESID 158:167)
77X-RAY DIFFRACTION77(CHAIN D AND RESID 168:176)
78X-RAY DIFFRACTION78(CHAIN D AND RESID 177:187)
79X-RAY DIFFRACTION79(CHAIN D AND RESID 188:199)
80X-RAY DIFFRACTION80(CHAIN D AND RESID 200:207)
81X-RAY DIFFRACTION81(CHAIN E AND RESID 1:10)
82X-RAY DIFFRACTION82(CHAIN E AND RESID 11:19)
83X-RAY DIFFRACTION83(CHAIN E AND RESID 20:27)
84X-RAY DIFFRACTION84(CHAIN E AND RESID 28:41)
85X-RAY DIFFRACTION85(CHAIN E AND RESID 42:55)
86X-RAY DIFFRACTION86(CHAIN E AND RESID 56:63)
87X-RAY DIFFRACTION87(CHAIN E AND RESID 64:72)
88X-RAY DIFFRACTION88(CHAIN E AND RESID 73:85)
89X-RAY DIFFRACTION89(CHAIN E AND RESID 86:96)
90X-RAY DIFFRACTION90(CHAIN E AND RESID 97:106)
91X-RAY DIFFRACTION91(CHAIN E AND RESID 107:115)
92X-RAY DIFFRACTION92(CHAIN E AND RESID 116:130)
93X-RAY DIFFRACTION93(CHAIN E AND RESID 131:142)
94X-RAY DIFFRACTION94(CHAIN E AND RESID 143:151)
95X-RAY DIFFRACTION95(CHAIN E AND RESID 152:159)
96X-RAY DIFFRACTION96(CHAIN E AND RESID 160:167)
97X-RAY DIFFRACTION97(CHAIN E AND RESID 168:176)
98X-RAY DIFFRACTION98(CHAIN E AND RESID 177:185)
99X-RAY DIFFRACTION99(CHAIN E AND RESID 186:196)
100X-RAY DIFFRACTION100(CHAIN E AND RESID 197:207)

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