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- PDB-6wxm: X-ray crystallographic structure of a beta-hairpin peptide derive... -

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Basic information

Entry
Database: PDB / ID: 6wxm
TitleX-ray crystallographic structure of a beta-hairpin peptide derived from amyloid beta 16-36
ComponentsAmyloid-beta proteinAmyloid beta
KeywordsDE NOVO PROTEIN / oligomer / alzheimer's
Function / homology
Function and homology information


regulation of epidermal growth factor-activated receptor activity / signaling receptor activator activity / collateral sprouting in absence of injury / cytosolic mRNA polyadenylation / microglia development / regulation of synapse structure or activity / Formyl peptide receptors bind formyl peptides and many other ligands / axo-dendritic transport / synaptic assembly at neuromuscular junction / smooth endoplasmic reticulum calcium ion homeostasis ...regulation of epidermal growth factor-activated receptor activity / signaling receptor activator activity / collateral sprouting in absence of injury / cytosolic mRNA polyadenylation / microglia development / regulation of synapse structure or activity / Formyl peptide receptors bind formyl peptides and many other ligands / axo-dendritic transport / synaptic assembly at neuromuscular junction / smooth endoplasmic reticulum calcium ion homeostasis / axon midline choice point recognition / astrocyte activation involved in immune response / regulation of spontaneous synaptic transmission / regulation of Wnt signaling pathway / mating behavior / ciliary rootlet / Lysosome Vesicle Biogenesis / PTB domain binding / Golgi-associated vesicle / positive regulation of amyloid fibril formation / neuron remodeling / Insertion of tail-anchored proteins into the endoplasmic reticulum membrane / : / Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models / presynaptic active zone / nuclear envelope lumen / modulation of excitatory postsynaptic potential / suckling behavior / COPII-coated ER to Golgi transport vesicle / dendrite development / smooth endoplasmic reticulum / regulation of NMDA receptor activity / TRAF6 mediated NF-kB activation / Advanced glycosylation endproduct receptor signaling / neuromuscular process controlling balance / regulation of presynapse assembly / The NLRP3 inflammasome / intracellular copper ion homeostasis / transition metal ion binding / regulation of multicellular organism growth / negative regulation of long-term synaptic potentiation / negative regulation of neuron differentiation / ECM proteoglycans / spindle midzone / positive regulation of T cell migration / Purinergic signaling in leishmaniasis infection / positive regulation of calcium-mediated signaling / forebrain development / regulation of peptidyl-tyrosine phosphorylation / positive regulation of chemokine production / clathrin-coated pit / Notch signaling pathway / positive regulation of G2/M transition of mitotic cell cycle / ionotropic glutamate receptor signaling pathway / positive regulation of protein metabolic process / neuron projection maintenance / cholesterol metabolic process / extracellular matrix organization / positive regulation of glycolytic process / positive regulation of mitotic cell cycle / response to interleukin-1 / axonogenesis / adult locomotory behavior / trans-Golgi network membrane / dendritic shaft / locomotory behavior / platelet alpha granule lumen / positive regulation of peptidyl-threonine phosphorylation / learning / central nervous system development / positive regulation of interleukin-1 beta production / positive regulation of long-term synaptic potentiation / astrocyte activation / endosome lumen / synapse organization / Post-translational protein phosphorylation / regulation of long-term neuronal synaptic plasticity / positive regulation of JNK cascade / microglial cell activation / TAK1-dependent IKK and NF-kappa-B activation / visual learning / neuromuscular junction / serine-type endopeptidase inhibitor activity / recycling endosome / cognition / positive regulation of inflammatory response / Golgi lumen / neuron cellular homeostasis / endocytosis / positive regulation of interleukin-6 production / positive regulation of non-canonical NF-kappaB signal transduction / cellular response to amyloid-beta / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / neuron projection development / positive regulation of DNA-binding transcription factor activity / G2/M transition of mitotic cell cycle / cell-cell junction / synaptic vesicle / positive regulation of tumor necrosis factor production / regulation of translation
Similarity search - Function
Amyloidogenic glycoprotein, copper-binding / Amyloidogenic glycoprotein, copper-binding domain conserved site / Amyloidogenic glycoprotein, copper-binding domain superfamily / Copper-binding of amyloid precursor, CuBD / Amyloid precursor protein (APP) copper-binding (CuBD) domain signature. / Amyloidogenic glycoprotein, amyloid-beta peptide superfamily / Beta-amyloid peptide (beta-APP) / Amyloidogenic glycoprotein, amyloid-beta peptide / Beta-amyloid precursor protein C-terminal / Amyloidogenic glycoprotein, intracellular domain, conserved site ...Amyloidogenic glycoprotein, copper-binding / Amyloidogenic glycoprotein, copper-binding domain conserved site / Amyloidogenic glycoprotein, copper-binding domain superfamily / Copper-binding of amyloid precursor, CuBD / Amyloid precursor protein (APP) copper-binding (CuBD) domain signature. / Amyloidogenic glycoprotein, amyloid-beta peptide superfamily / Beta-amyloid peptide (beta-APP) / Amyloidogenic glycoprotein, amyloid-beta peptide / Beta-amyloid precursor protein C-terminal / Amyloidogenic glycoprotein, intracellular domain, conserved site / Beta-amyloid precursor protein C-terminus / Amyloid precursor protein (APP) intracellular domain signature. / Amyloid precursor protein (APP) E1 domain profile. / Amyloid precursor protein (APP) E2 domain profile. / Amyloidogenic glycoprotein, extracellular / Amyloidogenic glycoprotein, heparin-binding / Amyloidogenic glycoprotein, E2 domain / E2 domain superfamily / Amyloidogenic glycoprotein, heparin-binding domain superfamily / Amyloid A4 N-terminal heparin-binding / E2 domain of amyloid precursor protein / amyloid A4 / Amyloidogenic glycoprotein / Proteinase inhibitor I2, Kunitz, conserved site / Pancreatic trypsin inhibitor (Kunitz) family signature. / BPTI/Kunitz family of serine protease inhibitors. / Pancreatic trypsin inhibitor Kunitz domain / Kunitz/Bovine pancreatic trypsin inhibitor domain / Pancreatic trypsin inhibitor (Kunitz) family profile. / Pancreatic trypsin inhibitor Kunitz domain superfamily / PH-like domain superfamily
Similarity search - Domain/homology
HEXANE-1,6-DIOL / Amyloid-beta precursor protein
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SAD / Resolution: 2.3 Å
AuthorsKreutzer, A.G. / Nowick, J.S.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM097562 United States
CitationJournal: Acs Chem Neurosci / Year: 2020
Title: X-ray Crystallography Reveals Parallel and Antiparallel beta-Sheet Dimers of a beta-Hairpin Derived from A beta16-36that Assemble to Form Different Tetramers.
Authors: Kreutzer, A.G. / Samdin, T.D. / Guaglianone, G. / Spencer, R.K. / Nowick, J.S.
History
DepositionMay 11, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 8, 2020Provider: repository / Type: Initial release
Revision 1.1Jul 15, 2020Group: Derived calculations
Category: pdbx_struct_assembly / pdbx_struct_assembly_gen ...pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list
Revision 1.2Aug 26, 2020Group: Database references / Derived calculations / Category: citation / citation_author / struct_conn
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _citation_author.identifier_ORCID / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_value_order / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
F: Amyloid-beta protein
H: Amyloid-beta protein
B: Amyloid-beta protein
I: Amyloid-beta protein
E: Amyloid-beta protein
A: Amyloid-beta protein
C: Amyloid-beta protein
D: Amyloid-beta protein
J: Amyloid-beta protein
G: Amyloid-beta protein
K: Amyloid-beta protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,53621
Polymers27,35411
Non-polymers1,18210
Water1,36976
1
F: Amyloid-beta protein
H: Amyloid-beta protein
B: Amyloid-beta protein
E: Amyloid-beta protein
A: Amyloid-beta protein
C: Amyloid-beta protein
D: Amyloid-beta protein
G: Amyloid-beta protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,72115
Polymers19,8948
Non-polymers8277
Water1448
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
J: Amyloid-beta protein
hetero molecules

J: Amyloid-beta protein
hetero molecules

I: Amyloid-beta protein
hetero molecules

I: Amyloid-beta protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)10,65610
Polymers9,9474
Non-polymers7096
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_655-x+1,y,-z+1/21
crystal symmetry operation6_554-x+1/2,-y+1/2,z-1/21
crystal symmetry operation8_556x+1/2,-y+1/2,-z+11
3
I: Amyloid-beta protein
hetero molecules

I: Amyloid-beta protein
hetero molecules

J: Amyloid-beta protein
hetero molecules

J: Amyloid-beta protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)10,65610
Polymers9,9474
Non-polymers7096
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_556-x,y,-z+3/21
crystal symmetry operation6_555-x+1/2,-y+1/2,z+1/21
crystal symmetry operation8_456x-1/2,-y+1/2,-z+11
4
K: Amyloid-beta protein

K: Amyloid-beta protein


Theoretical massNumber of molelcules
Total (without water)4,9742
Polymers4,9742
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation4_566x,-y+1,-z+11
Unit cell
Length a, b, c (Å)90.194, 122.127, 58.327
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221
Space group name HallC2c2
Symmetry operation#1: x,y,z
#2: x,-y,-z
#3: -x,y,-z+1/2
#4: -x,-y,z+1/2
#5: x+1/2,y+1/2,z
#6: x+1/2,-y+1/2,-z
#7: -x+1/2,y+1/2,-z+1/2
#8: -x+1/2,-y+1/2,z+1/2
Components on special symmetry positions
IDModelComponents
11I-202-

HOH

21E-204-

HOH

31E-205-

HOH

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Components

#1: Protein/peptide
Amyloid-beta protein / Amyloid beta / Abeta / Beta-APP


Mass: 2486.754 Da / Num. of mol.: 11 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: P05067
#2: Chemical
ChemComp-HEZ / HEXANE-1,6-DIOL / 1,6-Hexanediol


Mass: 118.174 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C6H14O2
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 76 / 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: 2.92 Å3/Da / Density % sol: 57.89 %
Crystal growTemperature: 296.15 K / Method: vapor diffusion, hanging drop / pH: 5
Details: 0.1 M sodium acetate (pH 5.0), 0.1 M CoCl2, 1.1 M 1,6-hexanediol
PH range: 4.5-6.0

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Data collection

DiffractionMean temperature: 113.15 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.54 Å
DetectorType: RIGAKU SATURN 92 / Detector: CCD / Date: Jun 2, 2015
RadiationMonochromator: Cu anode / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.54 Å / Relative weight: 1
ReflectionResolution: 2.3→36.28 Å / Num. obs: 27084 / % possible obs: 98.46 % / Redundancy: 16.1 % / Biso Wilson estimate: 32.34 Å2 / CC1/2: 0.988 / Rmerge(I) obs: 0.07937 / Rpim(I) all: 0.07937 / Rrim(I) all: 0.1122 / Net I/σ(I): 15.9
Reflection shellResolution: 2.3→2.382 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.4408 / Mean I/σ(I) obs: 1.42 / Num. unique obs: 2540 / CC1/2: 0.357 / CC star: 0.726 / Rpim(I) all: 0.4408 / Rrim(I) all: 0.6233 / % possible all: 87.34

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Processing

Software
NameVersionClassification
PHENIX1.15.2_3472refinement
MOSFLMdata reduction
Aimlessdata scaling
PHENIXphasing
RefinementMethod to determine structure: SAD / Resolution: 2.3→36.28 Å / SU ML: 0.2832 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.6638
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2185 2715 10.02 %
Rwork0.1713 24369 -
obs0.176 27084 97.88 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 66.35 Å2
Refinement stepCycle: LAST / Resolution: 2.3→36.28 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1793 0 80 76 1949
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01071874
X-RAY DIFFRACTIONf_angle_d1.52242458
X-RAY DIFFRACTIONf_chiral_restr0.0686275
X-RAY DIFFRACTIONf_plane_restr0.0078308
X-RAY DIFFRACTIONf_dihedral_angle_d16.70671172
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.340.38571170.32541034X-RAY DIFFRACTION77.98
2.34-2.390.33711300.30141158X-RAY DIFFRACTION88.22
2.39-2.440.34451330.27561234X-RAY DIFFRACTION95.26
2.44-2.490.30111450.26361283X-RAY DIFFRACTION98.76
2.49-2.550.27761490.24981320X-RAY DIFFRACTION100
2.55-2.610.29761430.22641314X-RAY DIFFRACTION100
2.61-2.680.2891420.22291293X-RAY DIFFRACTION100
2.68-2.760.23451450.19091319X-RAY DIFFRACTION100
2.76-2.850.20911460.18041308X-RAY DIFFRACTION100
2.85-2.950.17411440.16791318X-RAY DIFFRACTION100
2.95-3.070.19141470.1541322X-RAY DIFFRACTION100
3.07-3.210.23021440.14081293X-RAY DIFFRACTION100
3.21-3.380.1791440.14261306X-RAY DIFFRACTION100
3.38-3.590.18351460.13621329X-RAY DIFFRACTION100
3.59-3.870.19371500.14521296X-RAY DIFFRACTION100
3.87-4.250.18811460.13431305X-RAY DIFFRACTION100
4.25-4.870.16631470.12321306X-RAY DIFFRACTION100
4.87-6.130.1981480.14811313X-RAY DIFFRACTION100
6.13-36.280.24831490.19751318X-RAY DIFFRACTION99.93
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)
13.603981408122.329133768841.431091073893.460321542530.7593520592820.6709605403870.178229149592-1.34892343844-0.430492497310.413521083795-0.508319191094-0.522609355615-1.454107988890.940129487132-0.1158484547230.33648230971-0.237091795128-0.03477716693690.496827645050.08279653394550.34272089765318.308546316133.79091910844.613135302
24.61174522069-0.3674992803580.5496075480050.709024241193-0.4168160031130.271336403079-0.2445728918980.888024656502-0.985859104574-2.120098226241.50316923782-1.85975784084-0.3632913384140.56830010118-1.040249891530.826473675416-0.3033707395820.1279143121130.5002934042090.01153432827710.7083211643814.10929355628.574504253630.4480181014
39.89024189959-1.756308902884.776963634865.07228794634-2.714671445523.480263217620.1260569039190.908731239024-1.14022109716-0.5970508572630.1988264899860.1668323894980.02530865561961.55934777495-0.01615772796910.475675832545-0.03006791589040.0339376566510.498309530290.1017760402240.48564446061114.327374361427.376057180237.9770039221
42.00533089213-6.94706830141.022765642455.19196564864-2.453791248155.467293737960.0553300960414-0.9365012037260.9583096581411.646439594460.02542938398470.234607705398-0.390003708657-0.0998155355176-0.1964372911680.423354935074-0.1664420392670.131537589440.3489085365090.02694216148990.53436903616917.172853491639.62350144339.0396855958
59.395892320033.07024961807-6.625000218471.17968027776-1.638021064576.57383506359-1.469331626641.38664085005-2.9755549079-0.411221654007-0.3460759463150.1937351825952.30625745412-1.077714464560.4734637183620.701316462494-0.1414839826020.09831330267710.441737939719-0.1226222239350.60844723086420.189618867528.731552308329.9457348707
64.081261255892.825850559221.356677803026.54668544312-3.205357850814.33267176262-0.3843628633340.69601874917-0.751707368187-0.1933235060260.461090695708-0.7106544555861.30705036910.443892888325-0.097959620510.5568748082770.01558377312730.04635207767270.365468011389-0.01933414891990.34355894878422.601508933730.568806805532.9681547111
75.65031487759-0.408055942807-1.630415556295.161129518272.107964980266.084660287510.304242321262-0.7933981018070.206902999419-0.1202167813050.172549583476-0.2440832501920.2639308622510.742174424588-0.1369569281210.2084269577880.01305172042420.01896649399210.365969141749-0.03186892525340.22298604121530.751362792636.929067814332.2368138288
88.15248365471.37058214461-3.859319608522.44409387756-4.439245408198.16275149141-0.556673218758-0.541812000045-0.543307996502-0.4234381951080.572720404272-0.04365585854090.5197637764890.2730294613270.007887633039230.273876189372-0.01312168973840.01285789046840.265037732746-0.045955503510.30149596120527.316591392733.845554886835.0541216198
91.94555379664-1.51971612607-1.558535358727.661207677054.250261880172.737372428130.98404729390.5508942097120.26898151097-0.761730123916-0.8490183247980.490280814216-1.04405787403-1.2185829104-0.1474541559570.3118566773080.0922151680793-0.01622139993360.533934032879-0.04142006767870.27961024386828.146574836636.385395205122.5278265432
101.394017975093.39882264906-1.081863575999.22617749699-1.263860398542.949561799570.279350846436-1.16775977172-2.232802351971.70390387484-1.73247357256-3.248387323841.857682823342.419921215820.492007842460.7882573478840.172862013427-0.1989692260770.8627015174150.174099660520.99057684239836.459185528828.555158987633.7089785901
112.44715865045-0.26255671818-2.648267067454.867856197580.7618993542594.116427259380.470937215012-0.605821209092-0.311791139586-0.0283024297771-0.599081527903-0.07565117300740.807048764246-0.1479163008680.4888585794350.394377134599-0.0179830466052-0.02275842154880.4577561893170.01168096597460.30205999879334.915895709429.673010681428.3852021519
123.775551586782.03883868528-1.297988665549.71337099316-0.9548686003379.310609764760.195738551338-0.3588486027140.4127984931960.245402955815-0.2695909403150.1951222101120.5291452206040.2441289855020.2777483502240.429975052577-0.02938904246980.05606506368410.3446939440010.06742279400660.45101323168522.273054067153.913882355735.3676314319
138.224159414392.17675104331-0.7406106875856.497167973981.76789825833.29592311201-0.738260688339-1.371354841890.3580419043230.8708381371820.490629721258-0.9897158890820.2920898397250.2677882290620.3566820734780.448220388310.06569558631030.09113410178970.39459519510.1736993286010.59847412064720.992347204356.747252448835.2254650254
146.43942173340.8131146767840.9377057421035.391458201912.451101823718.925668941450.0285858382381-0.4015628078240.5382957882640.5957677924890.191881921142-0.0277490312786-0.4665622233020.257416295221-0.0584261897420.3995087268090.0134582448830.06307566350310.2276918825820.02764521913250.39103822680124.894256924850.012509467537.7390130409
152.689163690321.84440169281.260502030433.310953565091.622281669331.0135174914-0.173642046764-0.69151721923-0.281313928421-0.1723841036650.3498204491610.0323947313856-1.03389042896-0.241481526031-0.4655269860970.423639976898-0.07030279190540.03242692233360.3764648477750.0251931675520.3185920384126.362038186447.846370100937.6890436021
162.457142352440.6159374841191.570417440354.421329545812.246325800419.355526977250.347994559004-0.458830392979-0.201517852119-0.174272825671-0.2145947988860.0893096997310.0692154116031-0.656580932514-0.1259752148770.4471009316080.00312840044848-0.1605949137870.4099646136410.08254485401740.40503901594538.621830634947.937287696644.8350785378
173.36575910209-2.349628102361.341808571318.570695584493.439820977754.68599821994-0.0813341160694-0.1621218793410.9734384350830.0647570306065-0.0103948781857-0.653798186567-1.965619116490.0380338653751-0.07402099630510.792756138725-0.112884809759-0.2313503311330.376501779230.0936021884230.58143413731241.015771467356.687125819740.8627286795
189.48380399529-1.22809878733-1.349702626420.4434947358631.475258431927.74883879150.165092521571-0.140529618212-0.02921376648710.197643786968-0.0221528314005-0.1763682441-0.00215746615483-0.352218555452-0.2632014763630.330309981904-0.0268226512254-0.09770119466230.2455716743560.04505504231520.34520941615135.246127010551.996102329638.3493244673
195.022851204340.9478175087271.522284658422.931027565043.217803338393.54232838335-0.316154290501-0.151719676710.1670127121790.4190546412720.426562650318-0.520288819719-0.3333925122230.0868899757627-0.2176171648760.400212469841-0.0296026881876-0.07492088480290.2821327144220.03986462587220.23699463759533.318867314450.848401949437.4397886128
207.31278199019-3.18885662389-0.0810067955082.01806599310.6127927359363.519210140420.03947355480040.5241791276960.5546130823-0.1510878672040.0333571823841-0.217662148165-0.629692597979-0.214897225289-0.2272191288110.278373339954-0.0097092871546-0.007099588484510.3767114035350.1377558480.4181560143345.5013600595136.836293751542.2053631128
212.00353752676-4.09780657524-2.455446075763.599872088254.959143560118.167812903071.6793217583-0.0317587953081-2.194170827890.119206897778-1.961109558190.1714844587372.57725918268-1.4884218604-1.113118285890.8188039302710.0322021006158-0.3346031310590.825229163920.1462852708380.573492218666.9487243738720.86538687643.9018619953
223.15088539974-2.977631905181.277904192014.0600866434-2.901724573938.66138194710.3139011838730.276784542079-0.497085903849-1.02746828170.215967911228-0.2530070600761.10417416878-0.331371645502-0.4611637563960.473039854699-0.119437895721-0.1103467932860.3940757971020.04927027156540.4850499511958.4065958745825.7974803740.8248180587
239.24202428419-2.208918844492.466170789142.494259380042.796247385786.75509989647-0.0830915436575-0.1025921669740.0317214104974-0.005915921933510.09816907574360.720364746667-0.2647712781710.5437511853910.07859030684310.30808293896-0.1084419903650.0648566803160.445042714279-0.008549384985770.23014721729239.927088042331.189100834321.5215572121
245.354805337772.21749365486-0.3936745906552.034520337722.081211957458.00900997297-0.818890133667-1.42143379951-0.9042496787910.6859322451880.46234284054-0.3040417332330.2728654631921.85102055814-0.6058851463150.3621679323340.159615587381-0.003825463682720.546960382247-0.01046302046170.43531163265838.43119594928.478228359123.6402108159
252.5827624254-0.815526847588-3.733031591790.2660419857241.174630531525.39126211350.09313692316261.37563605341-0.021872849452-2.047819110640.5472790829132.890919801431.47297097301-1.31255832035-0.6134709251110.668932856421-0.171746627616-0.3789690824350.7027449971880.2955672076081.1949956583611.306341318852.0814921527.726614396
262.508236375384.40003675522-4.755321336397.71483643091-8.274599285618.96770416738-0.0572387702583-1.921562699830.008450063776492.66971979315-0.8042028906641.43805056365-2.2856495751-0.3299399601310.322800300970.7760729645280.2609203086970.20208338881.02634304090.3125060236211.181698576814.544291628666.459764109136.8294163454
277.50419743751-2.93475357945-4.90649770885.35912767524-1.822106097846.561476096670.485493091907-0.195200539568-0.217187375042.190429014071.202281116840.887196898429-0.157117019291-1.29418015218-0.6572692112130.7108778577560.08246651752310.07642176740950.6300286752760.1478281690420.80218003168414.756219531958.841014780236.1433776388
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 7 )
2X-RAY DIFFRACTION2chain 'A' and (resid 8 through 12 )
3X-RAY DIFFRACTION3chain 'A' and (resid 13 through 22 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 6 )
5X-RAY DIFFRACTION5chain 'B' and (resid 7 through 11 )
6X-RAY DIFFRACTION6chain 'B' and (resid 12 through 22 )
7X-RAY DIFFRACTION7chain 'C' and (resid 1 through 12 )
8X-RAY DIFFRACTION8chain 'C' and (resid 13 through 22 )
9X-RAY DIFFRACTION9chain 'D' and (resid 1 through 7 )
10X-RAY DIFFRACTION10chain 'D' and (resid 8 through 12 )
11X-RAY DIFFRACTION11chain 'D' and (resid 13 through 22 )
12X-RAY DIFFRACTION12chain 'E' and (resid 1 through 14 )
13X-RAY DIFFRACTION13chain 'E' and (resid 15 through 22 )
14X-RAY DIFFRACTION14chain 'F' and (resid 1 through 14 )
15X-RAY DIFFRACTION15chain 'F' and (resid 15 through 22 )
16X-RAY DIFFRACTION16chain 'H' and (resid 1 through 9 )
17X-RAY DIFFRACTION17chain 'H' and (resid 10 through 22 )
18X-RAY DIFFRACTION18chain 'G' and (resid 1 through 14 )
19X-RAY DIFFRACTION19chain 'G' and (resid 15 through 22 )
20X-RAY DIFFRACTION20chain 'I' and (resid 1 through 7 )
21X-RAY DIFFRACTION21chain 'I' and (resid 8 through 12 )
22X-RAY DIFFRACTION22chain 'I' and (resid 13 through 22 )
23X-RAY DIFFRACTION23chain 'J' and (resid 1 through 13 )
24X-RAY DIFFRACTION24chain 'J' and (resid 14 through 22 )
25X-RAY DIFFRACTION25chain 'K' and (resid 1 through 6 )
26X-RAY DIFFRACTION26chain 'K' and (resid 7 through 13 )
27X-RAY DIFFRACTION27chain 'K' and (resid 14 through 22 )

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