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- PDB-9hud: Alpha-1-antitrypsin in the cleaved conformation in complex with a... -

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Basic information

Entry
Database: PDB / ID: 9hud
TitleAlpha-1-antitrypsin in the cleaved conformation in complex with a conformationally nonselective Fab fragment
Components
  • Alpha-1-antitrypsin
  • FAB 9C5 heavy chain
  • FAB 9C5 light chain
  • Short peptide from AAT
KeywordsPROTEIN BINDING / Complex / Cleaved Alpha-1-antitrypsin / Alpha-1-antitrypsin / Antitrypsin / Fab / Fab fragment / Fragment antigen-binding region / Antibody antigen complex / 9C5
Function / homology
Function and homology information


Cargo concentration in the ER / COPII-coated ER to Golgi transport vesicle / COPII-mediated vesicle transport / endoplasmic reticulum-Golgi intermediate compartment membrane / platelet alpha granule lumen / acute-phase response / Post-translational protein phosphorylation / serine-type endopeptidase inhibitor activity / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / blood coagulation ...Cargo concentration in the ER / COPII-coated ER to Golgi transport vesicle / COPII-mediated vesicle transport / endoplasmic reticulum-Golgi intermediate compartment membrane / platelet alpha granule lumen / acute-phase response / Post-translational protein phosphorylation / serine-type endopeptidase inhibitor activity / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / blood coagulation / Platelet degranulation / : / protease binding / ficolin-1-rich granule lumen / endoplasmic reticulum lumen / intracellular membrane-bounded organelle / Neutrophil degranulation / endoplasmic reticulum / Golgi apparatus / extracellular space / extracellular exosome / extracellular region / identical protein binding
Similarity search - Function
Serpin, conserved site / Serpins signature. / Serpin superfamily, domain 2 / Serpin family / Serpin domain / Serpin superfamily / Serpin superfamily, domain 1 / Serpin (serine protease inhibitor) / SERine Proteinase INhibitors
Similarity search - Domain/homology
GLYCINE / LYSINE / Alpha-1-antitrypsin
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.42 Å
AuthorsIrving, J.A. / Aldobiyan, I.F.
Funding support United Kingdom, 3items
OrganizationGrant numberCountry
Other privateAlpha-1 Foundation to JAI 1036784
Medical Research Council (MRC, United Kingdom)MR/V034243/1 United Kingdom
Other governmentNIHR investigator award to DAL
Citation
Journal: Proc Natl Acad Sci U S A / Year: 2025
Title: The mechanism of pathogenic α-antitrypsin aggregation in the human liver.
Authors: Ibrahim Aldobiyan / Emma L K Elliston / Narinder Heyer-Chauhan / Stefan T Arold / Lingyun Zhao / Brandon Huntington / Sarah M Lowen / Elena V Orlova / James A Irving / David A Lomas /
Abstract: Originating 2 to 3 millennia ago in a Scandinavian population, the SERPINA1 Z allele (Glu342Lys) is present in up to 2.5% of populations of Northern European descent and accounts for 95% of severe α- ...Originating 2 to 3 millennia ago in a Scandinavian population, the SERPINA1 Z allele (Glu342Lys) is present in up to 2.5% of populations of Northern European descent and accounts for 95% of severe α-antitrypsin deficiency. The α-antitrypsin Z variant self-assembles into polymer chains that deposit within hepatocytes, predisposing to liver disease. Here, the 4.0Å subunit structure of polymers isolated directly from human liver tissue has been determined using cryoelectron microscopy. Challenges of flexibility, small subunit size, heterogeneous length, and preferred orientations were mitigated using antibody Fab domains and sample preparation strategies. This structure demonstrates that the formation of polymers in vivo involves self-incorporation of an exposed structural element (the reactive center loop) as an additional β-strand into the central β-sheet of α-antitrypsin and displacement of a C-terminal region from one subunit with incorporation into the next. Unlike amyloid aggregation, this well-folded structure partially recapitulates a conformation adopted during normal function of the protein. These perturbations to the constituent α-antitrypsin subunits of human tissue-derived polymers are consistent with a pronounced stability, their tendency toward long-chain forms, the ability of a subset to undergo canonical secretion, and the action of a class of small molecules that block polymerization in vivo.
#1: Journal: Acta Crystallogr D Struct Biol / Year: 2019
Title: Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix.
Authors: Dorothee Liebschner / Pavel V Afonine / Matthew L Baker / Gábor Bunkóczi / Vincent B Chen / Tristan I Croll / Bradley Hintze / Li Wei Hung / Swati Jain / Airlie J McCoy / Nigel W Moriarty ...Authors: Dorothee Liebschner / Pavel V Afonine / Matthew L Baker / Gábor Bunkóczi / Vincent B Chen / Tristan I Croll / Bradley Hintze / Li Wei Hung / Swati Jain / Airlie J McCoy / Nigel W Moriarty / Robert D Oeffner / Billy K Poon / Michael G Prisant / Randy J Read / Jane S Richardson / David C Richardson / Massimo D Sammito / Oleg V Sobolev / Duncan H Stockwell / Thomas C Terwilliger / Alexandre G Urzhumtsev / Lizbeth L Videau / Christopher J Williams / Paul D Adams /
Abstract: Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological ...Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological processes and to develop new therapeutics against diseases. The overall structure-solution workflow is similar for these techniques, but nuances exist because the properties of the reduced experimental data are different. Software tools for structure determination should therefore be tailored for each method. Phenix is a comprehensive software package for macromolecular structure determination that handles data from any of these techniques. Tasks performed with Phenix include data-quality assessment, map improvement, model building, the validation/rebuilding/refinement cycle and deposition. Each tool caters to the type of experimental data. The design of Phenix emphasizes the automation of procedures, where possible, to minimize repetitive and time-consuming manual tasks, while default parameters are chosen to encourage best practice. A graphical user interface provides access to many command-line features of Phenix and streamlines the transition between programs, project tracking and re-running of previous tasks.
History
DepositionDec 22, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 26, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Alpha-1-antitrypsin
B: Short peptide from AAT
C: Alpha-1-antitrypsin
D: Short peptide from AAT
H: FAB 9C5 heavy chain
L: FAB 9C5 light chain
I: FAB 9C5 heavy chain
M: FAB 9C5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)186,54123
Polymers185,5878
Non-polymers95415
Water10,737596
1
A: Alpha-1-antitrypsin
B: Short peptide from AAT
H: FAB 9C5 heavy chain
L: FAB 9C5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,0649
Polymers92,7934
Non-polymers2715
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Alpha-1-antitrypsin
D: Short peptide from AAT
I: FAB 9C5 heavy chain
M: FAB 9C5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,47714
Polymers92,7934
Non-polymers68310
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)117.254, 239.246, 68.945
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x+1/2,y+1/2,-z
#4: -x,-y,z
Components on special symmetry positions
IDModelComponents
11H-485-

HOH

21H-491-

HOH

31I-480-

HOH

41I-481-

HOH

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Components

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Antibody , 2 types, 4 molecules HILM

#3: Antibody FAB 9C5 heavy chain


Mass: 23454.240 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse)
#4: Antibody FAB 9C5 light chain


Mass: 23709.357 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse)

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Protein / Protein/peptide , 2 types, 4 molecules ACBD

#1: Protein Alpha-1-antitrypsin / Alpha-1 protease inhibitor / Alpha-1-antiproteinase / Serpin A1


Mass: 41077.301 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SERPINA1, AAT, PI, PRO0684, PRO2209 / Plasmid: pQE30 / Details (production host): T5 promoter / Production host: Escherichia coli K-12 (bacteria) / Variant (production host): XL1-Blue / References: UniProt: P01009
#2: Protein/peptide Short peptide from AAT / SPAAT


Mass: 4552.484 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SERPINA1, AAT, PI, PRO0684, PRO2209 / Plasmid: pQE30 / Details (production host): T5 promoter / Production host: Escherichia coli K-12 (bacteria) / Variant (production host): XL1-Blue / References: UniProt: P01009

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Non-polymers , 7 types, 611 molecules

#5: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C2H6O2
#6: Chemical ChemComp-GLY / GLYCINE


Type: peptide linking / Mass: 75.067 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H5NO2
#7: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#8: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#10: Chemical ChemComp-LYS / LYSINE


Type: L-peptide linking / Mass: 147.195 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H15N2O2
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 596 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
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: 2.61 Å3/Da / Density % sol: 52.79 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 0.1M sodium HEPES, MOPS 0.1M DL-Glutamic acid monohydrate; 0.1M DL-Alanine; 0.1M Glycine; 0.1M DL-Lysine 40% v/v Glycerol; 20% w/v PEG 4000

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Data collection

DiffractionMean temperature: 100 K / Ambient temp details: Cryostream / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.9677 Å
DetectorType: DECTRIS EIGER R 4M / Detector: PIXEL / Date: Aug 31, 2024 / Details: Vertical CRL / horizontal elliptical mirror
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9677 Å / Relative weight: 1
ReflectionResolution: 2.42→47.83 Å / Num. obs: 74867 / % possible obs: 99.9 % / Redundancy: 11.3 % / Biso Wilson estimate: 35.96 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.317 / Rpim(I) all: 0.098 / Rrim(I) all: 0.332 / Χ2: 1.03 / Net I/σ(I): 8.5 / Num. measured all: 845424
Reflection shellResolution: 2.42→2.47 Å / % possible obs: 99.9 % / Redundancy: 11.8 % / Rmerge(I) obs: 3.242 / Num. measured all: 54265 / Num. unique obs: 4594 / CC1/2: 0.326 / Rpim(I) all: 0.976 / Rrim(I) all: 3.388 / Χ2: 0.98 / Net I/σ(I) obs: 0.9

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Processing

Software
NameVersionClassification
PHENIX1.21.2_5419refinement
Aimless0.7.13data scaling
XDSJun 30, 2024data reduction
PHASER2.8.3phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.42→47.65 Å / SU ML: 0.326 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 24.6718
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2472 3827 5.12 %
Rwork0.2114 70868 -
obs0.2132 74695 99.66 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 50.41 Å2
Refinement stepCycle: LAST / Resolution: 2.42→47.65 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12002 0 59 596 12657
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002912387
X-RAY DIFFRACTIONf_angle_d0.571716877
X-RAY DIFFRACTIONf_chiral_restr0.04261962
X-RAY DIFFRACTIONf_plane_restr0.0042169
X-RAY DIFFRACTIONf_dihedral_angle_d13.24594357
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.42-2.450.34981310.32582622X-RAY DIFFRACTION100
2.45-2.480.35231330.30472590X-RAY DIFFRACTION99.89
2.48-2.520.33751470.31082608X-RAY DIFFRACTION99.89
2.52-2.550.40261320.31122620X-RAY DIFFRACTION99.89
2.55-2.590.311290.28832571X-RAY DIFFRACTION99.85
2.59-2.630.33311330.29412607X-RAY DIFFRACTION100
2.63-2.670.34661410.27742612X-RAY DIFFRACTION99.85
2.67-2.720.31621430.27252587X-RAY DIFFRACTION99.74
2.72-2.770.32581610.2712575X-RAY DIFFRACTION99.89
2.77-2.820.2991340.262588X-RAY DIFFRACTION99.93
2.82-2.880.3021610.25252611X-RAY DIFFRACTION99.89
2.88-2.940.26841350.22472597X-RAY DIFFRACTION100
2.94-3.010.27261350.22112639X-RAY DIFFRACTION99.96
3.01-3.090.27351310.22012607X-RAY DIFFRACTION99.96
3.09-3.170.24761560.20392609X-RAY DIFFRACTION99.86
3.17-3.260.28511480.20662601X-RAY DIFFRACTION99.49
3.26-3.370.20761610.20942583X-RAY DIFFRACTION99.89
3.37-3.490.21041550.18572594X-RAY DIFFRACTION98.64
3.49-3.630.20881200.17482631X-RAY DIFFRACTION99.57
3.63-3.790.22511270.17462647X-RAY DIFFRACTION99.93
3.79-3.990.2111320.17322653X-RAY DIFFRACTION100
3.99-4.240.19821750.18112620X-RAY DIFFRACTION100
4.24-4.570.19991230.16252679X-RAY DIFFRACTION100
4.57-5.030.1881350.1692688X-RAY DIFFRACTION99.86
5.03-5.760.23671460.19332661X-RAY DIFFRACTION99.12
5.76-7.250.26591480.242671X-RAY DIFFRACTION98.09
7.26-47.650.21671550.19892797X-RAY DIFFRACTION97.81
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)
10.130139102903-0.6704191270220.3638650052983.37625689694-1.730352643822.102824969650.400325466636-0.3163995487591.143713678190.346759969541-0.215199671169-0.619232610209-0.2604456318920.208562416879-0.1613962520630.4622108302280.00664599316991-0.02211734783060.309093427348-0.1681966612191.01014876246144.95662287261.112469535326.0789756863
21.097113801560.3387942254670.3724614072262.11930290966-0.9389997501550.6827604152530.27733360561-0.06143019794690.6847050879950.202586817133-0.1639936236330.350326330128-0.523160219998-0.0259548690037-0.146216616240.4703180073820.3964279223710.149504677979-0.504971932223-0.06519973953511.12388248867139.71643089163.054627550618.388678809
33.60442816605-0.552076986335-1.242392892613.355175863640.307977129532.408491992520.368391332518-0.2908342036890.842636513704-0.00684515756957-0.26645296515-0.154559924493-0.222769514911-0.00135238966063-0.08336297578350.3898107101580.09003546818250.02516623335520.244127981461-0.07027792146330.703753099778146.18783389952.157585776615.7059091956
40.555000775736-0.6614220266410.005458399979261.441530544680.3839084989570.2264204771570.7013379055281.115322399221.16338085956-0.815690577097-0.4334496011380.0344360993557-0.56862348125-0.927529083668-0.04019507487750.7192312015070.4482715821460.03811248883080.7869444684250.2374644638790.911541551417135.81645980157.23750077132.19420793107
52.54468257361-2.31361652238-1.688395332592.586579490381.632740007792.41130967407-0.304433015521-0.10736172328-0.2378480044470.348420710253-0.1189809539160.3074426353770.242186724694-0.2647701592240.2461969045690.458173579745-0.004801687679930.03531336022560.372511421475-0.132653126240.819325496994124.40655394759.011464060133.4797770426
63.71742692641-2.7110538753-2.196992902213.256816634261.426844670253.25817142028-0.354506613429-0.9247736210610.3253136606810.6395572707680.470098734897-0.4618992407530.4430567586950.673401960501-0.07724934912750.6285924976920.112918613651-0.03493888667190.513776331744-0.2262329122350.81738832918136.27011339657.855312049238.8186225673
71.59200723774-0.732333013873-0.5104063429730.871050527150.660132029150.5217188661450.6527170700410.449219671421.24141188823-0.349083525907-0.421771951934-0.0549637182105-0.490638632837-0.188480962851-0.365663420910.8213150887560.2535371757150.3123905508080.2008360571940.1960425362651.45805882388144.01645386267.155052056410.3251386597
85.01838058098-0.436331013743-3.384784402652.882702705150.3648610896024.600759547930.4096443418160.6503158113690.679299969374-0.298746605044-0.1605247620170.346470536648-0.238971069583-0.528217692662-0.01093272598870.4241755532040.1686416014750.06792232706510.305874638503-0.08487705696391.13928556382129.5402036759.879496578718.9372242562
91.82528254815-0.9529155647640.09647738884561.40819883411.529926672432.882772109660.0552670703734-0.3891390804180.3641511747770.6854903809280.322214416823-0.254120262885-0.0835973501022-0.424399585340.05071552133870.7733499249960.172014832167-0.01108515012170.515444808263-0.2126171737180.715386713671126.92969264763.659170937642.8824915544
102.44945115712-1.17317576794-2.038236795171.577185968262.569613663274.187185408360.04724306268710.1786571918530.05798319395710.2487795556550.321336204759-0.394153158043-0.116058518664-0.193479797266-0.02731434560940.4471295909430.0735269040780.05524927415160.350498838201-0.2722795224710.819210639131133.66862896458.812306185431.1920797739
112.49541849893-0.331843504918-0.9884575904370.709423277771.592539311973.686566197030.193028568848-0.2471292390030.1246891933980.58941327587-0.0509518621496-0.5789618733790.0507965930097-0.170573833621-0.03723489756930.428562733692-0.07940228605790.09191607980420.361311730207-0.2042911048570.817012871589137.27200443254.260845675627.0690341863
122.70259906845-0.550365344686-1.43709179040.5749461885890.2565082093042.928107096520.2140309725220.4263988285670.368843332061-0.219709161805-0.2298429450420.0987905005233-0.456281404848-0.6908006599070.06941588954720.6526799396650.4596566625670.08855559536130.694943344769-0.2877422314780.723000845988123.27422166670.086852973529.7891178828
135.0221329212-0.14502509425-1.633848479542.210576743270.8733569621483.321809432140.1784662126861.04622994490.461224882347-0.3823843366230.003460398179830.0660975218272-0.404406463731-0.149932141279-0.07061664831830.30256416277-0.0840936455211-0.01111499267370.5940050788190.07038516568930.392798934907120.59040254127.3715848552-3.40722958185
144.76953452624-0.102099899546-1.181022555082.149711741620.5998652417792.79698770119-0.04170841706290.495290186933-0.760351604022-0.0757060374804-0.12019746857-0.1003655129840.157096619449-0.1585167055170.2407899137280.259266063201-0.0501197580892-0.004315468517910.435547821718-0.07029303394470.426462124811117.63500564413.24317381492.42763821128
154.798564951090.301018644165-1.266230726561.989459540561.377423650783.484509715310.0283585245165-0.674126617891-0.4318938765290.244721267241-0.0188316403307-0.3103033143910.07988493717990.525589682687-0.03070070757340.292483752463-0.0862853147824-0.03330395721960.5357392170540.08429000858470.408229031735128.00977409318.049729934614.5666987713
162.880957894690.447714358656-0.8901046012331.356297233230.2443399663932.43984066389-0.2979421462051.42892178182-0.516168867314-0.4880855030140.0620167793147-0.1583836491680.123638685705-0.08207357513390.08525411669430.512293482619-0.1198671461720.07487461209551.2179543851-0.2844792050170.535667810745132.12963646612.94393633-18.7203003646
172.1237819293-0.4137291686790.4509349726161.166627605010.4759980522242.65469410204-0.05918713671551.46555802926-0.169017958405-0.463241242552-0.03108938757050.2194262187240.0342303270843-0.3917156459040.1753788540710.513772592542-0.1303302235180.03273129924831.26271118043-0.1056389690790.549630383522126.42023061518.3860367282-18.9935701252
184.184432723830.306411562242-0.8563502434342.346746204440.730212012271.708667851730.0039976125840.1735761733960.48247962918-0.0108043082476-0.0168728010492-0.371887434832-0.04893013256970.113149468173-0.03409548753980.259476354859-0.0666073132007-0.001183099625970.442276611798-0.004680466235390.380673758218127.84610000126.26775111984.44611677789
191.869707511220.3837049929322.546829001720.7463666898220.2132642671763.586979972130.04213989612851.09924139591-0.689109134807-0.3839228939640.3695307099480.01903912742240.4367063805510.06341614814530.1274109727340.549413173734-0.2157000743470.04959931582031.61248829075-0.2089823998790.570813440056136.02275062115.6143979927-27.5772460195
202.488470387221.01120252995-1.789510551431.23368357102-1.250879575971.6148699973-0.2652548148111.15403375615-0.18893586243-0.4325097370010.0761023135407-0.500534040753-0.1998147175260.2692029934540.05865614174750.367596870764-0.1776910820490.09759623119011.012828597-0.1494941026750.508615177829123.30800551514.3084181988-12.8357032202
212.17780642630.198670522733-1.786884053030.784630876694-0.5495120381371.65768682619-0.2603636896171.11914925259-0.279225856761-0.05877726713140.215498970479-0.194255543444-0.1581767895670.3997932615530.07795288713290.380405407189-0.0991804879520.09522020762531.03145101598-0.09984267283540.409960913368134.67964386119.2450994419-12.2050201367
222.72766493819-1.01584772689-0.5104142426516.06043196953.319549271893.060778451890.05395433601980.4167756897030.2359924889770.322160442771-0.1726968988730.2147163190980.497307520855-0.1328073455770.1444493784990.1511200678740.02851801425710.003511478795510.3450903492510.01283361447450.207096699737157.02850130522.7768072841-2.02407635825
233.01146716612-1.25693400396-0.5718240375494.771074769582.120912140932.417505267030.1546529312730.6204539847710.134748588808-0.404592733848-0.3839519512370.359602337927-0.325818189026-0.5187712688980.1686425036870.2589350555750.100875152633-0.02026161539340.381012102026-0.001159227450740.377754477613151.44303025533.00832132-2.52796889521
242.51991940285-1.6378111804-0.7346177167862.422054105710.8451733613230.9253043495580.1872120381560.5495353949970.234396597026-0.265222016022-0.2694570685130.0192571120245-0.166162172557-0.2322097013420.0168591749240.2704014919860.01984483828150.03726410796580.3056198309930.04553347353960.183833097035162.82346885125.0881061906-5.17388760935
254.087709145060.1067900796090.8738132621725.82956208803-0.4031958738194.90263516870.02769463815310.146243326979-0.3224006868010.2053460890070.0636149041924-1.078258558150.007432837504170.7598607227370.01297401185260.276240360222-0.03691816106360.01998431363810.46553543034-0.01805908926550.218397446805192.3449286859.3620572104-4.81124893334
262.68465496330.352732135475-0.4596064428233.98206815554-0.5157952206492.207890563390.03518133412920.04820815212230.07967034933570.162005138907-0.00950159036307-0.319764370817-0.03159908822480.0777087455487-0.03863641465160.268908342493-0.02095601523650.02037337297310.264597072259-0.0141109085770.121926110325182.7756027079.38340704436-1.8534531495
272.82764019319-0.4467922834070.126196589153.65981403831-0.4040236541623.35631939890.2606017876190.6435692905751.09007261494-0.421634205395-0.156107169931-0.360607608264-0.1900017310340.0350050753059-0.4605995498520.459438184391-0.0161830196580.1727962707730.4681517381570.1842006342370.628109582983177.3962658744.6613145798-3.26517273078
282.05512180654-0.793264975433-0.5029832748892.88935222535-0.02678553587661.055069460990.2158712966150.3821093004330.605459130724-0.194205323631-0.04634835339460.247375272319-0.3602372161720.018894838736-0.1518237836040.3802212716420.01379318323270.0626603274220.248253702460.1305132308970.563420646746168.8525758145.07968593742.59805741754
292.35728474825-1.87165381369-0.6793826161982.530916041140.1110301266550.3544254434310.08255407659840.5098012798990.643700536133-0.3389234402090.0254941909988-0.119508859809-0.1637958239150.0135214860253-0.1924650228650.265780043041-0.06027991471660.07925159155690.3509797043220.04721633331840.579839287734190.55387658833.6777355781-1.26459955372
301.661470216230.5158686456320.2010533332093.155755362351.00388085722.31689708930.03085342682930.4516711040670.00654129631734-0.9169720291670.0758195712304-0.556543679769-0.232394031230.165622481371-0.106963863620.486569911186-0.02785773347890.1635530041110.4159934439580.01310156142820.289413062735192.70109376816.2495505627-14.2419002454
316.252995738591.33436160067-2.119063626332.45862547459-0.9247949171991.47171119421-0.04660020706-0.403918001223-0.2039299479120.0564398936476-0.0346382079482-0.1430766867240.04311234934880.02456821784360.05740864957870.211604689896-0.000634166806036-0.01996409633410.26273707415-0.004499103231180.23772610134296.07038426849.8709141901620.394553577
323.929702257770.2184151451030.3914212920953.23232842822-0.3303235619751.90293220095-0.0848700937787-0.1628160305140.2793309367730.05378976275630.03122130359310.185761131513-0.190598181126-0.1409597272280.05852789362040.3013588797990.0186235966978-0.0003386222473280.174488405534-0.03987215242040.12863270532959.448443005311.565709898221.5415459988
335.215444536520.5482783225540.621847825792.66019610405-0.04288032537712.788898156740.14270610979-0.5143010667820.8152225632750.07801514465330.0692452747026-0.0234199842824-0.2564730072930.226573892094-0.2442548955280.439258798578-0.08051175908880.02101882838830.355487652061-0.1780992018380.49466312541987.688180023735.258145091620.9961631143
343.27573595209-0.204358901517-0.1775540007961.12930566273-0.1214651154281.223763809340.0115682186618-0.228293490570.37170191765-0.009521619033610.0632750713279-0.114683823473-0.08450829863270.064194336794-0.07765417771560.26469733562-0.06318425819-0.02671311751230.276622390778-0.09001450512920.40049302581794.170616582329.908119193314.950275798
355.780607659120.089087225128-0.9388204428820.0192010613178-0.1388732047391.15524855681-0.150355132356-0.114931414720.4899371906810.04638606712340.03780088582440.180421068093-0.03914459851590.286149949677-0.2189794038560.287198250683-0.04581935130260.08602950331060.276516677665-0.0724284423730.37956348104869.926351358435.27723782918.9804290956
361.875525602581.42696427592-0.9563868986163.51389683038-0.6465631433791.409275986420.253676875617-0.4903835919350.3230406826930.559367455872-0.2749524144940.256708809455-0.1745626210370.0923444615011-0.02762502920340.397964469442-0.03951106027860.03364256149590.316436976342-0.09812053525140.23658146772857.432554527723.327607521531.9652323333
370.606050441448-0.253850607959-0.1576447241380.0504147318741-0.0369264017602-0.0919182748655-0.2048736665270.0322632413335-0.0662120541746-0.0285717009190.1236664156180.05392159144280.1564876049140.08927015604120.2182915133660.6615167212920.053679108425-0.1290148971410.783896032172-0.08511212577320.257563957681108.64122192718.106207264111.4986100061
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 23 through 43 )AA23 - 431 - 21
22chain 'A' and (resid 44 through 67 )AA44 - 6722 - 45
33chain 'A' and (resid 68 through 120 )AA68 - 12046 - 98
44chain 'A' and (resid 121 through 181 )AA121 - 18199 - 159
55chain 'A' and (resid 182 through 232 )AA182 - 232160 - 210
66chain 'A' and (resid 233 through 289 )AA233 - 289211 - 267
77chain 'A' and (resid 290 through 330 )AA290 - 330268 - 308
88chain 'A' and (resid 331 through 354 )AA331 - 354309 - 332
99chain 'B' and (resid 362 through 369 )BB362 - 3691 - 8
1010chain 'B' and (resid 370 through 375 )BB370 - 3759 - 14
1111chain 'B' and (resid 376 through 388 )BB376 - 38815 - 27
1212chain 'B' and (resid 389 through 393 )BB389 - 39328 - 32
1313chain 'C' and (resid 23 through 88 )CC23 - 881 - 66
1414chain 'C' and (resid 89 through 121 )CC89 - 12167 - 99
1515chain 'C' and (resid 122 through 181 )CC122 - 181100 - 159
1616chain 'C' and (resid 182 through 259 )CC182 - 259160 - 237
1717chain 'C' and (resid 260 through 298 )CC260 - 298238 - 276
1818chain 'C' and (resid 299 through 354 )CC299 - 354277 - 332
1919chain 'D' and (resid 362 through 369 )DD362 - 3691 - 8
2020chain 'D' and (resid 370 through 380 )DD370 - 3809 - 19
2121chain 'D' and (resid 381 through 394 )DD381 - 39420 - 33
2222chain 'H' and (resid 1 through 17 )HE1 - 171 - 17
2323chain 'H' and (resid 18 through 82 )HE18 - 8218 - 83
2424chain 'H' and (resid 82A through 123 )HE82 - 12384 - 127
2525chain 'H' and (resid 124 through 144 )HE124 - 144128 - 148
2626chain 'H' and (resid 145 through 213 )HE145 - 213149 - 217
2727chain 'L' and (resid 1 through 18 )LF1 - 181 - 18
2828chain 'L' and (resid 19 through 102 )LF19 - 10219 - 102
2929chain 'L' and (resid 103 through 113 )LF103 - 113103 - 113
3030chain 'L' and (resid 114 through 213 )LF114 - 213114 - 213
3131chain 'I' and (resid 1 through 110 )IG1 - 1101 - 114
3232chain 'I' and (resid 111 through 213 )IG111 - 213115 - 214
3333chain 'M' and (resid 1 through 18 )MH1 - 181 - 18
3434chain 'M' and (resid 19 through 102 )MH19 - 10219 - 102
3535chain 'M' and (resid 103 through 113 )MH103 - 113103 - 113
3636chain 'M' and (resid 114 through 213 )MH114 - 213114 - 213
3737chain 'E' and (resid 201 through 701 )EK - O201 - 7013 - 9

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