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- PDB-8v9q: Crystal structure of mGalNAc-T1 in complex with the mucin glycope... -

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Basic information

Entry
Database: PDB / ID: 8v9q
TitleCrystal structure of mGalNAc-T1 in complex with the mucin glycopeptide Muc5AC-13, Mn2+, and UDP.
Components
  • Mucin-5AC
  • Polypeptide N-acetylgalactosaminyltransferase 1 soluble form
KeywordsTRANSFERASE / GT-A fold catalytic domain / Lectin domain / Golgi membrane / Mucin-type O-glycosyltransferase
Function / homology
Function and homology information


O-linked glycosylation of mucins / mucus layer / protein O-linked glycosylation via threonine / protein O-linked glycosylation via serine / polypeptide N-acetylgalactosaminyltransferase / polypeptide N-acetylgalactosaminyltransferase activity / COPI-independent Golgi-to-ER retrograde traffic / Defective GALNT3 causes HFTC / Defective C1GALT1C1 causes TNPS / Defective GALNT12 causes CRCS1 ...O-linked glycosylation of mucins / mucus layer / protein O-linked glycosylation via threonine / protein O-linked glycosylation via serine / polypeptide N-acetylgalactosaminyltransferase / polypeptide N-acetylgalactosaminyltransferase activity / COPI-independent Golgi-to-ER retrograde traffic / Defective GALNT3 causes HFTC / Defective C1GALT1C1 causes TNPS / Defective GALNT12 causes CRCS1 / Termination of O-glycan biosynthesis / O-linked glycosylation of mucins / protein O-linked glycosylation / extracellular matrix structural constituent / Golgi cisterna membrane / Dectin-2 family / extracellular matrix / Golgi lumen / manganese ion binding / carbohydrate binding / perinuclear region of cytoplasm / Golgi apparatus / extracellular space / extracellular exosome / extracellular region / metal ion binding / plasma membrane
Similarity search - Function
WxxW domain / Mucin-2 protein WxxW repeating region / N-acetylgalactosaminyltransferase / C8 domain / Uncharacterised domain, cysteine-rich / C8 / von Willebrand factor, type D domain / von Willebrand factor type D domain / VWFD domain profile. / von Willebrand factor (vWF) type D domain ...WxxW domain / Mucin-2 protein WxxW repeating region / N-acetylgalactosaminyltransferase / C8 domain / Uncharacterised domain, cysteine-rich / C8 / von Willebrand factor, type D domain / von Willebrand factor type D domain / VWFD domain profile. / von Willebrand factor (vWF) type D domain / C-terminal cystine knot signature. / von Willebrand factor (vWF) type C domain / Trypsin Inhibitor-like, cysteine rich domain / Serine protease inhibitor-like superfamily / Trypsin Inhibitor like cysteine rich domain / C-terminal cystine knot domain profile. / Cystine knot, C-terminal / C-terminal cystine knot-like domain (CTCK) / Glycosyltransferase 2-like / Glycosyl transferase family 2 / VWFC domain signature. / VWFC domain profile. / von Willebrand factor (vWF) type C domain / VWFC domain / Ricin-type beta-trefoil lectin domain / Ricin-type beta-trefoil / Lectin domain of ricin B chain profile. / Ricin B, lectin domain / Ricin B-like lectins / Nucleotide-diphospho-sugar transferases
Similarity search - Domain/homology
2-acetamido-2-deoxy-alpha-D-galactopyranose / : / SUCCINIC ACID / URIDINE-5'-DIPHOSPHATE / Polypeptide N-acetylgalactosaminyltransferase 1 / Mucin-5AC
Similarity search - Component
Biological speciesMus musculus (house mouse)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.29 Å
AuthorsSamara, N.L. / Collette, A.M.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of Dental and Craniofacial Research (NIH/NIDCR)1-ZIA-DE000754-03 United States
CitationJournal: Sci Adv / Year: 2024
Title: An unusual dual sugar-binding lectin domain controls the substrate specificity of a mucin-type O-glycosyltransferase.
Authors: Collette, A.M. / Hassan, S.A. / Schmidt, S.I. / Lara, A.J. / Yang, W. / Samara, N.L.
History
DepositionDec 8, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 13, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Polypeptide N-acetylgalactosaminyltransferase 1 soluble form
D: Mucin-5AC
B: Polypeptide N-acetylgalactosaminyltransferase 1 soluble form
F: Mucin-5AC
H: Mucin-5AC
hetero molecules


Theoretical massNumber of molelcules
Total (without water)137,15924
Polymers133,1875
Non-polymers3,97219
Water2,468137
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)59.635, 72.761, 148.498
Angle α, β, γ (deg.)90.000, 95.440, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 57 through 61 or resid 64...
d_2ens_1(chain "B" and (resid 57 through 66 or resid 74...
d_1ens_2(chain "D" and (resid 2 through 9 or resid 11 through 16))
d_2ens_2(chain "F" and resid 2 through 16)

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1GLYGLYMETMETAA57 - 6157 - 61
d_12ens_1PROPROVALVALAA64 - 6664 - 66
d_13ens_1LYSLYSGLNGLNAA74 - 8374 - 83
d_14ens_1ALAALASERSERAA88 - 8988 - 89
d_15ens_1METMETILEILEAA91 - 12291 - 122
d_16ens_1HISHISASNASNAA125 - 126125 - 126
d_17ens_1ARGARGVALVALAA134 - 152134 - 152
d_18ens_1ASPASPLYSLYSAA156 - 164156 - 164
d_19ens_1PROPROPROPROAA166166
d_110ens_1SERSERLYSLYSAA169 - 172169 - 172
d_111ens_1LEULEULEULEUAA174174
d_112ens_1VALVALVALVALAA176 - 178176 - 178
d_113ens_1VALVALARGARGAA180 - 182180 - 182
d_114ens_1GLNGLNLEULEUAA185 - 194185 - 194
d_115ens_1SERSERVALVALAA200 - 204200 - 204
d_116ens_1THRTHRGLUGLUAA206 - 213206 - 213
d_117ens_1THRTHRTHRTHRAA215215
d_118ens_1GLYGLYILEILEAA217 - 226217 - 226
d_119ens_1HISHISVALVALAA228 - 233228 - 233
d_120ens_1CYSCYSGLYGLYAA235 - 257235 - 257
d_121ens_1PHEPHETRPTRPAA259 - 261259 - 261
d_122ens_1LEULEUALAALAAA263 - 292263 - 292
d_123ens_1LEULEUARGARGAA295 - 347295 - 347
d_124ens_1ALAALAPROPROAA349 - 351349 - 351
d_125ens_1ILEILESERSERAA361 - 385361 - 385
d_126ens_1VALVALTHRTHRAA388 - 389388 - 389
d_127ens_1VALVALARGARGAA391 - 403391 - 403
d_128ens_1LEULEUALAALAAA406 - 447406 - 447
d_129ens_1LYSLYSILEILEAA449 - 456449 - 456
d_130ens_1ASNASNGLYGLYAA458 - 463458 - 463
d_131ens_1ASNASNASNASNAA465 - 489465 - 489
d_132ens_1PROPROLEULEUAA491 - 495491 - 495
d_133ens_1CYSCYSLEULEUAA497 - 500497 - 500
d_134ens_1ASNASNGLUGLUAA503 - 507503 - 507
d_135ens_1ASPASPALAALAAA509 - 527509 - 527
d_136ens_1GLNGLNLEULEUAA533 - 555533 - 555
d_21ens_1GLYGLYVALVALBC57 - 6657 - 66
d_22ens_1LYSLYSSERSERBC74 - 8974 - 89
d_23ens_1METMETILEILEBC91 - 12291 - 122
d_24ens_1HISHISASNASNBC125 - 126125 - 126
d_25ens_1ARGARGLYSLYSBC134 - 164134 - 164
d_26ens_1PROPROLYSLYSBC166 - 172166 - 172
d_27ens_1LEULEULEULEUBC174174
d_28ens_1VALVALARGARGBC176 - 182176 - 182
d_29ens_1GLNGLNTHRTHRBC185 - 215185 - 215
d_210ens_1GLYGLYILEILEBC217 - 226217 - 226
d_211ens_1HISHISTRPTRPBC228 - 261228 - 261
d_212ens_1LEULEUARGARGBC263 - 347263 - 347
d_213ens_1ALAALAPROPROBC349 - 351349 - 351
d_214ens_1ILEILETHRTHRBC361 - 389361 - 389
d_215ens_1VALVALARGARGBC391 - 403391 - 403
d_216ens_1LEULEUILEILEBC406 - 456406 - 456
d_217ens_1ASNASNLEULEUBC458 - 495458 - 495
d_218ens_1CYSCYSLEULEUBC497 - 500497 - 500
d_219ens_1ASNASNLEULEUBC503 - 555503 - 555
d_11ens_2THRTHRTHRTHRDB2 - 92 - 9
d_12ens_2SERSERPROPRODB11 - 1611 - 16
d_21ens_2THRTHRPROPROFD2 - 162 - 16

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(0.649065810825, 0.0768461421337, 0.756840963253), (0.0638519504132, -0.996877370214, 0.0464589838828), (0.758047822796, 0.0181708336123, -0.651945794648)-22.02229323, -23.7389064275, 53.4939415381
2given(0.644637248831, 0.0833229906839, 0.759934271265), (0.053531804031, -0.996522476943, 0.0638537305422), (0.76261206611, -0.000481840698532, -0.646855937944)-22.2891438545, -24.8655013455, 53.4319112414

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Components

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Protein / Protein/peptide , 2 types, 5 molecules ABDFH

#1: Protein Polypeptide N-acetylgalactosaminyltransferase 1 soluble form


Mass: 64340.910 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Galnt1 / Production host: Komagataella pastoris (fungus) / Strain (production host): SMD1168 / References: UniProt: O08912
#2: Protein/peptide Mucin-5AC / MUC-5AC / Gastric mucin / Major airway glycoprotein / Mucin-5 subtype AC / tracheobronchial / ...MUC-5AC / Gastric mucin / Major airway glycoprotein / Mucin-5 subtype AC / tracheobronchial / Tracheobronchial mucin / TBM


Mass: 1501.591 Da / Num. of mol.: 3 / Source method: obtained synthetically
Details: This peptide is a repeat from the human mucin Muc5AC
Source: (synth.) Homo sapiens (human) / References: UniProt: P98088

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Sugars , 4 types, 7 molecules

#3: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 1 / Source method: obtained synthetically
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#4: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 1 / Source method: obtained synthetically
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#10: Sugar ChemComp-A2G / 2-acetamido-2-deoxy-alpha-D-galactopyranose / N-acetyl-alpha-D-galactosamine / 2-acetamido-2-deoxy-alpha-D-galactose / 2-acetamido-2-deoxy-D-galactose / 2-acetamido-2-deoxy-galactose / N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE


Type: D-saccharide, alpha linking / Mass: 221.208 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C8H15NO6 / Feature type: SUBJECT OF INVESTIGATION
IdentifierTypeProgram
DGalpNAcaCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-a-D-galactopyranosamineCOMMON NAMEGMML 1.0
a-D-GalpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GalNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#11: 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


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2 / Source method: obtained synthetically / 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 , 6 types, 149 molecules

#5: Chemical ChemComp-UDP / URIDINE-5'-DIPHOSPHATE


Type: RNA linking / Mass: 404.161 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C9H14N2O12P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: UDP*YM
#6: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-SIN / SUCCINIC ACID


Mass: 118.088 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H6O4
#8: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H6O2
#9: Chemical ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mn / Feature type: SUBJECT OF INVESTIGATION
#12: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 137 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.41 Å3/Da / Density % sol: 48.92 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 20% PEG 3350 and 0.1 M MES pH 6.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-BM / Wavelength: 1 Å
DetectorType: RAYONIX MX300-HS / Detector: CCD / Date: Feb 10, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.29→30 Å / Num. obs: 55051 / % possible obs: 96.56 % / Redundancy: 3.5 % / Biso Wilson estimate: 40.29 Å2 / CC1/2: 0.982 / Rpim(I) all: 0.068 / Net I/σ(I): 10
Reflection shellResolution: 2.29→2.34 Å / Redundancy: 2.3 % / Mean I/σ(I) obs: 1 / Num. unique obs: 86 / CC1/2: 0.41 / Rpim(I) all: 0.545 / % possible all: 86

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
SERGUIdata collection
HKL-2000data reduction
Aimlessdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.29→29.9 Å / SU ML: 0.3514 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 29.1322
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2777 2757 5.01 %
Rwork0.2479 52265 -
obs0.2494 55022 96.62 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 80.85 Å2
Refinement stepCycle: LAST / Resolution: 2.29→29.9 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7922 0 251 137 8310
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00298318
X-RAY DIFFRACTIONf_angle_d0.698511215
X-RAY DIFFRACTIONf_chiral_restr0.04681266
X-RAY DIFFRACTIONf_plane_restr0.00851405
X-RAY DIFFRACTIONf_dihedral_angle_d13.75533140
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS1.02765662468
ens_2d_2BDX-RAY DIFFRACTIONTorsion NCS1.65346910283
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.29-2.330.29311090.3111909X-RAY DIFFRACTION72.41
2.33-2.380.34891370.30672494X-RAY DIFFRACTION92.45
2.38-2.420.35611320.31722625X-RAY DIFFRACTION96.74
2.42-2.470.40811490.31992600X-RAY DIFFRACTION97.21
2.47-2.520.30231710.28852587X-RAY DIFFRACTION98.22
2.52-2.580.29511140.27912673X-RAY DIFFRACTION98.38
2.58-2.650.2821390.26262630X-RAY DIFFRACTION98.54
2.65-2.720.35421510.26762649X-RAY DIFFRACTION97.46
2.72-2.80.31811230.26732591X-RAY DIFFRACTION96
2.8-2.890.3211560.27542663X-RAY DIFFRACTION99.89
2.89-2.990.31891340.27712722X-RAY DIFFRACTION100
2.99-3.110.33051480.26472692X-RAY DIFFRACTION99.68
3.11-3.250.31811380.25482678X-RAY DIFFRACTION99.4
3.25-3.420.24331330.24672673X-RAY DIFFRACTION98.87
3.42-3.640.26111450.24322648X-RAY DIFFRACTION97.69
3.64-3.920.25891290.22372655X-RAY DIFFRACTION97.27
3.92-4.310.2141330.21442617X-RAY DIFFRACTION96.29
4.31-4.930.25881400.21472687X-RAY DIFFRACTION98.6
4.93-6.210.28081410.23942729X-RAY DIFFRACTION99.62
6.21-29.90.22891350.23882743X-RAY DIFFRACTION97.13
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)
11.02615533957-1.19240675943-1.125151953062.840760409721.869976993351.919456347080.8035368676130.1367519205430.1803433981230.122176050705-0.166418522922-0.4381563905630.118560922803-0.385543182553-0.4261410946992.011331328570.01999662049040.2843189881280.7406018730340.04598514304320.70641456002317.7979812797-50.350454030627.1824091927
24.3357894335-0.0420075805484-2.852552647923.41962252735-1.59292268442.645332700080.3978165287020.015416967501-0.1130281040631.11445407473-0.172728381696-0.321855525819-0.2864110805250.219298965875-0.380314911381.57764452931-0.02835008149720.3285608493150.778965390459-0.0009630421724890.38085645457730.4918617403-28.404733772810.1062234328
33.406442646811.72545712406-3.537473416567.78295445054-4.302989322819.233894331220.4150119403482.131301917010.763187211024-3.84068305166-0.970464692863-1.747651034871.373102359751.649799655140.4556374715811.19172457120.3154596202560.1960125154651.098958752310.1941343441050.74847620665621.212951906520.505624892855.6928120805
45.940135276891.55320264671-2.872718583646.51910218822-1.289065510282.375507449720.15004778088-0.9600972492460.7845318416820.558898212942-0.188948368970.178500426561-0.4739979793610.163593235460.02887015324970.3370879698270.029872602157-0.1635047632820.352503919097-0.0942923187320.36892275805313.57262588372.4652355214391.4665029234
51.854699929810.1958154744110.200417494781.39271288928-0.29414402241.598477714780.0641502638119-0.114921294521-0.221197450252-0.00126054193111-0.0229213081531-0.1594810314580.245818556523-0.114801126396-0.04808476397830.1844610039670.0121434923371-0.07527938661020.2134348318340.01015460089430.51396770762511.2661734248-15.318418304279.6673804292
60.8854454595890.1122181298411.379600289022.49908141804-2.312285191314.63665970520.06710070165820.2030262448280.0137897880603-0.145456263084-0.108277226213-0.6270032545710.08065073557720.3852523966740.134230639920.2495121454720.05497308170470.003030801600680.262266657417-0.03789022446090.65747664821521.3536078972-18.523848713270.1678640531
70.80510601543-0.57156247968-0.1989389670451.63950584316-0.9763941291573.10007937746-0.03409150616580.0789645267994-0.0576979487347-0.3465591375140.071930271431-0.04751760999730.197623742365-0.0528630895108-0.01116531071190.171683156349-0.0330229696376-0.09031749688980.200614039442-0.04403637630780.44942893727.85342491776-6.6614823676561.9071544751
81.55398096779-1.43235774199-0.6868499296454.56380949352-0.4311063764411.606063105410.03833930070070.07354077023060.046738418416-0.5827045703490.0813181385523-0.09285893810150.08028072572730.00023573446985-0.1201893863590.237409554992-0.0409385816549-0.08708721551210.276659219753-0.03489320772610.4351309704876.7478980694810.875523108549.3696215478
94.045357798390.554890275061-2.063413069033.40156180667-0.9216017930836.31816096601-0.001738661033870.2704802401750.273892800502-0.218008858573-0.04410519270890.0289635397466-0.57142445289-0.3296789703460.02608453046060.2546139331660.020181563677-0.1370942963070.225117473140.008547810698080.437821544782-0.58600429566726.340660587950.1416845309
101.791868018740.3860896167532.711365353253.554844099562.338794370844.99008444508-0.3375792119010.442616733097-0.105022275771-0.3986287879120.364147927565-0.374035226199-0.3047098598410.4057788618360.04501934732260.279960076968-0.10060605364-0.06472410365090.261657634041-0.09506600508540.56463997591211.39224830761.7786086437168.9924695793
115.20656780252-5.92459448029-2.614072935247.06934978022.386100508962.3653552899-0.0460299507152-0.163820019790.455051758104-0.04409090179860.3747471925840.482704767594-0.212831457262-0.965209928693-0.3206538454490.1868067751310.0586641519566-0.04826738246950.736170698950.009824346083590.6661119050360.4030480666248.2980513611971.1821233729
127.22222358058-1.41894547612-0.04295047660698.986297461621.762285303243.54021580147-0.574483899198-0.296295302516-0.7847787030830.847187586190.0901959280016-0.2109017847540.06293896792510.607769508398-0.1190380109770.2332411964740.124194120698-0.1176498519980.6164672999780.0622207187420.543900099989-10.51429981116.006356788163.1215179329
133.46617539395-0.811853960702-0.6796664238032.41691405350.5765944181061.397125054290.3860146121850.4096223902410.338058407306-0.6704449304440.0983925424576-0.598292138445-0.7772671675750.501300283383-0.365550920591.38116753015-0.1146055018390.1907430144680.937284246629-0.003520661438480.80656225217144.5303721511-10.49251855365.53171341262
141.546636724710.79656537960.1589372744162.823287455330.2964341563051.42466464277-0.200585366816-0.3475911720420.119872459604-0.2680097161170.268061778471-0.2108583871570.02919486510310.412785993505-0.1093377149981.863535699730.09473195907340.3402475740140.887099375871-0.01932962640250.62292366554133.9353174767-7.868861896813.5172839148
150.6364987431110.6442300231050.5836401664570.6994562057920.2244776794943.996312823060.0375832665763-0.5471937517440.334446617252-0.7690389336990.238381934199-0.566430074033-0.7362821894260.727438273719-0.2496230339121.536617278330.1238676254440.2938760372771.00104513127-0.06186385568480.73389071546131.2339859233-13.495882562921.9286159334
161.62710599171.571530278291.327590872273.767438546272.191747086711.457544638190.0369767856284-0.4633126104210.1649428846770.310743707481-0.5591718366630.3249702066691.26107059588-0.3545702483020.396675571711.72299942902-0.0144977727710.462763107540.859204560031-0.03879882043170.74995346460620.2387891062-19.446774875330.7639141593
172.00523873329-0.609792694511-0.2020759360593.86967118214-0.2943648316850.05319870278750.219412656053-0.4987066012610.04555564995111.039777525290.105265529583-0.7211892007450.9259045800070.507500006324-0.1185276243432.132759529170.1434467023330.08238367865670.8874855328610.002508590762350.69778341201827.1149622066-45.131666703528.4692767097
181.98920492450.173967194409-0.03271963972191.694863001990.5965891968480.2113847302020.312774555590.3304365612270.3515541102460.451068953428-0.1431415661410.3792534716160.635560217242-0.432368815899-0.2534807786062.392538309070.07953737478410.4829656092390.8487615033430.02065514773960.70132520893617.1928242943-42.441833818918.0274674026
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'B' and (resid 526 through 555 )BD526 - 555425 - 449
22chain 'F' and (resid 1 through 15 )FE1 - 151 - 14
33chain 'H' and (resid 10 through 16 )HG10 - 161 - 7
44chain 'A' and (resid 56 through 80 )AA56 - 801 - 25
55chain 'A' and (resid 81 through 173 )AA81 - 17326 - 118
66chain 'A' and (resid 174 through 198 )AA174 - 198119 - 143
77chain 'A' and (resid 199 through 396 )AA199 - 396144 - 341
88chain 'A' and (resid 397 through 480 )AA397 - 480342 - 425
99chain 'A' and (resid 481 through 555 )AA481 - 555426 - 500
1010chain 'D' and (resid 1 through 5 )DB1 - 51 - 5
1111chain 'D' and (resid 6 through 10 )DB6 - 106 - 10
1212chain 'D' and (resid 11 through 16 )DB11 - 1611 - 16
1313chain 'B' and (resid 57 through 140 )BD57 - 1401 - 71
1414chain 'B' and (resid 141 through 305 )BD141 - 30572 - 218
1515chain 'B' and (resid 306 through 363 )BD306 - 363219 - 269
1616chain 'B' and (resid 364 through 432 )BD364 - 432270 - 336
1717chain 'B' and (resid 433 through 467 )BD433 - 467337 - 369
1818chain 'B' and (resid 468 through 525 )BD468 - 525370 - 424

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