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- PDB-5t78: Crystal structure of therapeutic mAB AR20.5 in complex with MUC1 ... -

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Basic information

Entry
Database: PDB / ID: 5t78
TitleCrystal structure of therapeutic mAB AR20.5 in complex with MUC1 peptide
Components
  • Fab Fragment - AR20.5 - Heavy chain
  • Fab fragment AR20.5 - Light Chain
  • MUC1 Glycopeptide
KeywordsIMMUNE SYSTEM / antibody / Fab
Function / homology
Function and homology information


Defective GALNT3 causes HFTC / Defective C1GALT1C1 causes TNPS / Defective GALNT12 causes CRCS1 / Termination of O-glycan biosynthesis / O-linked glycosylation of mucins / negative regulation of cell adhesion mediated by integrin / negative regulation of transcription by competitive promoter binding / negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator / Dectin-2 family / DNA damage response, signal transduction by p53 class mediator ...Defective GALNT3 causes HFTC / Defective C1GALT1C1 causes TNPS / Defective GALNT12 causes CRCS1 / Termination of O-glycan biosynthesis / O-linked glycosylation of mucins / negative regulation of cell adhesion mediated by integrin / negative regulation of transcription by competitive promoter binding / negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator / Dectin-2 family / DNA damage response, signal transduction by p53 class mediator / localization / DNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrest / transcription coregulator activity / Golgi lumen / p53 binding / Interleukin-4 and Interleukin-13 signaling / vesicle / apical plasma membrane / RNA polymerase II cis-regulatory region sequence-specific DNA binding / chromatin / positive regulation of transcription by RNA polymerase II / extracellular space / extracellular exosome / nucleus / plasma membrane
Similarity search - Function
Domain found in sea urchin sperm protein, enterokinase, agrin / SEA domain superfamily / SEA domain profile. / SEA domain / SEA domain / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
2-acetamido-2-deoxy-beta-D-galactopyranose / Mucin-1
Similarity search - Component
Biological speciesMus musculus (house mouse)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsBrooks, C.L. / Movahedin, M.
CitationJournal: Glycobiology / Year: 2017
Title: Glycosylation of MUC1 influences the binding of a therapeutic antibody by altering the conformational equilibrium of the antigen.
Authors: Movahedin, M. / Brooks, T.M. / Supekar, N.T. / Gokanapudi, N. / Boons, G.J. / Brooks, C.L.
History
DepositionSep 2, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 11, 2017Provider: repository / Type: Initial release
Revision 1.1Jun 14, 2017Group: Database references / Category: citation
Item: _citation.country / _citation.journal_id_CSD ..._citation.country / _citation.journal_id_CSD / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year
Revision 1.2Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3Oct 4, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Fab fragment AR20.5 - Light Chain
B: Fab Fragment - AR20.5 - Heavy chain
F: MUC1 Glycopeptide
C: Fab fragment AR20.5 - Light Chain
D: Fab Fragment - AR20.5 - Heavy chain
E: MUC1 Glycopeptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,2448
Polymers95,8016
Non-polymers4422
Water88349
1
A: Fab fragment AR20.5 - Light Chain
B: Fab Fragment - AR20.5 - Heavy chain
F: MUC1 Glycopeptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,1224
Polymers47,9013
Non-polymers2211
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4870 Å2
ΔGint-20 kcal/mol
Surface area19010 Å2
MethodPISA
2
C: Fab fragment AR20.5 - Light Chain
D: Fab Fragment - AR20.5 - Heavy chain
E: MUC1 Glycopeptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,1224
Polymers47,9013
Non-polymers2211
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4910 Å2
ΔGint-22 kcal/mol
Surface area18900 Å2
MethodPISA
Unit cell
Length a, b, c (Å)97.250, 100.460, 235.320
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain E and (resseq 2 or (resid 3 and (name...
21(chain F and (resseq 2 or (resid 3 and (name...
12(chain A and (resseq 1:125 or (resid 126 and (name...
22(chain C and (resseq 1:125 or (resid 126 and (name...
13(chain B and (resseq 1:2 or resseq 4:42 or resseq...
23(chain D and (resseq 1:2 or resseq 4:42 or resseq...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF22
121ASPASPASPASP(chain E and (resseq 2 or (resid 3 and (name...EF33
131PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF2 - 82 - 8
141PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF2 - 82 - 8
151PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF2 - 82 - 8
161PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF2 - 82 - 8
171PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF2 - 82 - 8
181PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF2 - 82 - 8
191PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF2 - 82 - 8
1101PROPROPROPRO(chain E and (resseq 2 or (resid 3 and (name...EF2 - 82 - 8
211PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC22
221ASPASPASPASP(chain F and (resseq 2 or (resid 3 and (name...FC33
231PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC2 - 82 - 8
241PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC2 - 82 - 8
251PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC2 - 82 - 8
261PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC2 - 82 - 8
271PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC2 - 82 - 8
281PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC2 - 82 - 8
291PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC2 - 82 - 8
2101PROPROPROPRO(chain F and (resseq 2 or (resid 3 and (name...FC2 - 82 - 8
112ASPASPPROPRO(chain A and (resseq 1:125 or (resid 126 and (name...AA1 - 1251 - 125
122SERSERSERSER(chain A and (resseq 1:125 or (resid 126 and (name...AA126126
132ASPASPARGARG(chain A and (resseq 1:125 or (resid 126 and (name...AA1 - 2161 - 216
142ASPASPARGARG(chain A and (resseq 1:125 or (resid 126 and (name...AA1 - 2161 - 216
152ASPASPARGARG(chain A and (resseq 1:125 or (resid 126 and (name...AA1 - 2161 - 216
162ASPASPARGARG(chain A and (resseq 1:125 or (resid 126 and (name...AA1 - 2161 - 216
172ASPASPARGARG(chain A and (resseq 1:125 or (resid 126 and (name...AA1 - 2161 - 216
182ASPASPARGARG(chain A and (resseq 1:125 or (resid 126 and (name...AA1 - 2161 - 216
192ASPASPARGARG(chain A and (resseq 1:125 or (resid 126 and (name...AA1 - 2161 - 216
212ASPASPPROPRO(chain C and (resseq 1:125 or (resid 126 and (name...CD1 - 1251 - 125
222SERSERSERSER(chain C and (resseq 1:125 or (resid 126 and (name...CD126126
232ASPASPARGARG(chain C and (resseq 1:125 or (resid 126 and (name...CD1 - 2161 - 216
242ASPASPARGARG(chain C and (resseq 1:125 or (resid 126 and (name...CD1 - 2161 - 216
252ASPASPARGARG(chain C and (resseq 1:125 or (resid 126 and (name...CD1 - 2161 - 216
262ASPASPARGARG(chain C and (resseq 1:125 or (resid 126 and (name...CD1 - 2161 - 216
272ASPASPARGARG(chain C and (resseq 1:125 or (resid 126 and (name...CD1 - 2161 - 216
282ASPASPARGARG(chain C and (resseq 1:125 or (resid 126 and (name...CD1 - 2161 - 216
292ASPASPARGARG(chain C and (resseq 1:125 or (resid 126 and (name...CD1 - 2161 - 216
113GLUGLUVALVAL(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 21 - 2
123LEULEUGLUGLU(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB4 - 424 - 42
133LEULEUVALVAL(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB45 - 6445 - 64
143GLYGLYVALVAL(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB66 - 11466 - 114
153SERSERSERSER(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB115115
163GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
173GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
183GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
193GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
1103GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
1113GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
1123GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
1133GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
1143GLUGLUPROPRO(chain B and (resseq 1:2 or resseq 4:42 or resseq...BB1 - 2151 - 215
213GLUGLUVALVAL(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 21 - 2
223LEULEUGLUGLU(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE4 - 424 - 42
233LEULEUVALVAL(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE45 - 6445 - 64
243GLYGLYVALVAL(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE66 - 11466 - 114
253SERSERSERSER(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE115115
263GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215
273GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215
283GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215
293GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215
2103GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215
2113GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215
2123GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215
2133GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215
2143GLUGLUPROPRO(chain D and (resseq 1:2 or resseq 4:42 or resseq...DE1 - 2151 - 215

NCS ensembles :
ID
1
2
3

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Components

#1: Antibody Fab fragment AR20.5 - Light Chain


Mass: 23943.729 Da / Num. of mol.: 2 / Fragment: antibody Fab fragment
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Cell line (production host): Hybridoma / Production host: Mus musculus (house mouse)
#2: Antibody Fab Fragment - AR20.5 - Heavy chain


Mass: 23131.971 Da / Num. of mol.: 2 / Fragment: MUC1 peptide APDTRPAP
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Cell line (production host): hybridoma / Production host: Mus musculus (house mouse)
#3: Protein/peptide MUC1 Glycopeptide


Mass: 824.901 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: P15941*PLUS
#4: Sugar ChemComp-NGA / 2-acetamido-2-deoxy-beta-D-galactopyranose / N-acetyl-beta-D-galactosamine / 2-acetamido-2-deoxy-beta-D-galactose / 2-acetamido-2-deoxy-D-galactose / 2-acetamido-2-deoxy-galactose / N-ACETYL-D-GALACTOSAMINE / N-Acetylgalactosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGalpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-galactopyranosamineCOMMON NAMEGMML 1.0
b-D-GalpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GalNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 49 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3 Å3/Da / Density % sol: 58.98 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: PEG 20000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.97949 Å
DetectorType: RAYONIX MX300HE / Detector: CCD / Date: Jun 7, 2013
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97949 Å / Relative weight: 1
ReflectionResolution: 2.2→49.14 Å / Num. obs: 58751 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 7.6 % / Biso Wilson estimate: 50.86 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.088 / Net I/σ(I): 12.49
Reflection shell
Resolution (Å)Highest resolution (Å)Rmerge(I) obsMean I/σ(I) obsCC1/2Diffraction-ID% possible all
2.2-2.261.2791.480.691199.7
2.26-2.321.0991.740.733199.9
2.32-2.390.8782.20.82199.9
2.39-2.460.7032.810.873199.9
2.46-2.540.5663.490.913199.8
2.54-2.630.4424.50.941199.8
2.63-2.730.3275.940.967199.9
2.73-2.840.2358.080.979199.8
2.84-2.970.1710.710.9891100
2.97-3.110.12414.170.993199.9
3.11-3.280.09817.720.9951100
3.28-3.480.0821.180.9961100
3.48-3.720.06923.990.996199.9
3.72-4.020.06625.820.9961100
4.02-4.40.05928.270.9971100
4.4-4.920.05529.590.9971100
4.92-5.680.052300.9981100
5.68-6.960.05229.610.9971100
6.96-9.840.0530.70.997199.8
9.840.0530.070.997197.6

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Processing

Software
NameVersionClassification
PHENIXrefinement
XSCALEdata scaling
PDB_EXTRACT3.2data extraction
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5T6P

5t6p


Resolution: 2.2→49.123 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.58 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2205 2945 5.02 %
Rwork0.1938 55745 -
obs0.1952 58690 99.87 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 167.53 Å2 / Biso mean: 71.1309 Å2 / Biso min: 38.29 Å2
Refinement stepCycle: final / Resolution: 2.2→49.123 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6650 0 56 49 6755
Biso mean--67.36 59.81 -
Num. residues----864
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0096862
X-RAY DIFFRACTIONf_angle_d1.039350
X-RAY DIFFRACTIONf_chiral_restr0.0561046
X-RAY DIFFRACTIONf_plane_restr0.0061180
X-RAY DIFFRACTIONf_dihedral_angle_d11.1494086
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11E76X-RAY DIFFRACTION4.213TORSIONAL
12F76X-RAY DIFFRACTION4.213TORSIONAL
21A2613X-RAY DIFFRACTION4.213TORSIONAL
22C2613X-RAY DIFFRACTION4.213TORSIONAL
31B2333X-RAY DIFFRACTION4.213TORSIONAL
32D2333X-RAY DIFFRACTION4.213TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 21

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.2-2.23610.4161410.361226052746100
2.2361-2.27470.33391350.326326032738100
2.2747-2.3160.39411540.324426322786100
2.316-2.36060.31151310.302226172748100
2.3606-2.40870.31881130.281926862799100
2.4087-2.46110.29611240.270126032727100
2.4611-2.51840.30421350.269426492784100
2.5184-2.58130.29091300.262426522782100
2.5813-2.65110.3221430.253526032746100
2.6511-2.72910.26531520.249126402792100
2.7291-2.81720.28111570.241526182775100
2.8172-2.91790.29831550.248126582813100
2.9179-3.03470.28281370.252826452782100
3.0347-3.17280.25631260.22626472773100
3.1728-3.340.27421270.226826792806100
3.34-3.54920.23221480.207526392787100
3.5492-3.82320.19481540.181626532807100
3.8232-4.20770.20231260.166227112837100
4.2077-4.81620.15781510.125926802831100
4.8162-6.06610.1661470.137327162863100
6.0661-49.13560.16321590.15712809296899
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)
13.84394.2162.157.95663.17593.7101-0.0161-0.6371-0.03620.6343-0.09240.18550.1027-0.09090.05110.55860.1898-0.06120.6888-0.01910.69325.90830.38536.869
22.83890.2188-0.37544.947-0.03142.20550.0282-0.2766-0.09390.0808-0.1016-0.43440.20360.40610.09170.43980.1733-0.05430.6102-0.00530.493214.0523.58131.667
31.6792-1.69750.27063.2917-0.27742.1588-0.0732-0.13830.01720.1220.1827-0.6343-0.02220.3855-0.05660.40170.1296-0.08290.5692-0.08540.46649.02933.31231.689
43.8853-1.88073.30072.3178-1.94033.5664-0.0369-0.13660.40870.08460.0766-0.2896-0.4031-0.14360.02010.58990.17860.06710.6001-0.04090.6806-4.48159.48522.914
53.5029-2.43013.32964.7162-2.58755.60660.081-0.40830.40120.0660.2817-0.0972-0.3103-0.6496-0.30710.48290.16380.08190.6433-0.04290.7046-6.92459.98425.703
61.63060.87432.09723.41561.22453.26770.10070.3649-0.2237-0.686-0.12290.00290.22480.40650.22470.84460.1058-0.07030.77450.12440.4226.78631.7636.724
74.21640.64322.1273.9536-0.03933.39310.12150.807-0.317-0.7153-0.2353-0.80960.4721.38990.29570.6780.24190.12310.91410.08920.517117.59725.3067.321
84.4907-4.4854-0.01324.75461.12864.46380.53480.3911-0.4847-0.9169-0.60120.6759-0.0541-0.05330.20330.56420.1281-0.06320.4775-0.03020.57523.56327.99417.335
94.38590.92450.74664.38060.44164.8250.05280.4383-0.2565-0.6919-0.04310.09290.79110.7027-0.08580.75290.256-0.04810.653-0.09040.4968.66619.0178.588
105.02310.99792.0214.00740.38193.84520.00690.47010.0606-0.49970.0099-0.02440.35480.3921-0.02770.53620.1363-0.03430.45740.01460.40817.27727.43613.919
115.08591.6495-1.18965.3057-1.28893.1410.1025-0.0440.3598-0.73920.15330.2323-0.23630.1878-0.34780.42590.11120.02130.60620.09480.5639-2.54652.9569.826
122.45013.69531.87436.06052.47834.19540.34310.02920.1245-0.07950.0953-0.5416-0.09980.1191-0.4340.46150.08270.01460.5827-0.05450.71353.44252.12613.041
132.35043.48832.00567.81480.9344.04820.2543-0.3110.5140.28280.0207-0.0518-0.0629-0.1097-0.20540.47340.11940.01940.5767-0.09360.64931.85751.41317.579
141.44342.87142.02749.04623.06896.7836-0.14630.2220.1483-0.31470.6367-0.7477-0.69590.697-0.50290.47340.01650.06670.574-0.05180.78877.58658.0268.624
153.45910.95030.00636.7221-0.15683.96481.23420.0633-0.35790.8229-0.02790.25330.05420.6566-1.07250.6120.16220.06650.7469-0.23560.778218.19814.1721.77
165.96891.53350.80661.6148-0.43991.04280.20190.86010.3289-0.6195-0.1245-0.02210.24150.3385-0.07450.65130.2125-0.03010.5519-0.06150.610321.195-5.32221.792
175.90450.1518-0.12043.278-0.48882.69660.10330.1848-0.4154-0.3257-0.0957-0.07980.37130.11950.00470.60010.2217-0.05050.4922-0.08780.457226.086-14.30128.05
183.1661-1.736-1.24391.92410.51690.9545-0.01540.0236-0.4089-0.0818-0.03870.19560.21490.00150.07590.53270.1283-0.07280.4169-0.0270.43958.601-4.14931.98
193.7723-1.8031-2.79623.3942.54924.68260.32890.5596-0.11-0.6371-0.26340.6079-0.5711-0.5431-0.21150.65840.1623-0.12690.6010.00470.5771-8.3658.34731.119
206.1733-2.0161-2.68555.61754.33266.42290.1722-0.0783-0.3934-0.3260.15860.14920.06970.1418-0.33270.6590.1011-0.15390.5134-0.04740.43870.0181.27431.02
214.2169-1.8616-2.74143.65982.90685.14810.32380.2770.0574-0.4104-0.14330.4244-0.5367-0.5097-0.07420.68290.2364-0.10210.5730.03170.6523-13.98711.10234.527
223.0685-1.0797-0.01965.6268-1.48180.4378-0.332-0.68150.20811.14820.46840.45410.51480.078-0.2220.6320.10520.00790.7653-0.14220.363118.139-5.72852.282
234.60260.5094-0.61415.84921.80743.7991-0.0208-0.5859-0.02830.37290.0892-0.27930.55450.4085-0.02480.56320.1914-0.01750.6109-0.07350.439826.969-9.85346.663
244.45951.8058-0.17336.4491-0.2435.6866-0.0111-0.84530.20490.87890.0114-0.4090.46140.4412-0.18030.75850.2574-0.11230.8313-0.12250.497628.956-7.65453.598
255.1267-0.0151-0.54947.25042.31454.688-0.1203-0.49120.11480.53280.11430.03060.50920.37660.00240.39120.137-0.02820.4583-0.05320.29822.455-6.50445.01
267.6977-1.6935-1.26464.2227-0.55222.79250.2405-1.45210.0784-0.054-0.1360.44550.1002-0.7418-0.14310.52010.09540.02110.32640.06390.4725-3.293.82548.651
276.3832.84452.02633.8212.30543.87410.22260.1556-0.1412-0.0990.06230.46780.0658-0.1206-0.22950.50760.1023-0.06020.4413-0.01640.5471-1.612-1.01143.486
287.1552.69715.3243.87873.11668.37580.5387-0.5579-1.01490.4003-0.17390.28550.7285-0.7798-0.32770.5730.01150.02280.5060.02910.6364-7.981-5.83450.386
294.57290.4381-0.442.16710.20452.58640.89360.5236-0.33980.30370.1722-0.42422.12330.9963-0.74730.82250.2909-0.21960.6266-0.01150.675835.279-17.97637.254
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 1:18 )A1 - 18
2X-RAY DIFFRACTION2( CHAIN A AND RESID 19:80 )A19 - 80
3X-RAY DIFFRACTION3( CHAIN A AND RESID 81:118 )A81 - 118
4X-RAY DIFFRACTION4( CHAIN A AND RESID 119:155 )A119 - 155
5X-RAY DIFFRACTION5( CHAIN A AND RESID 156:216 )A156 - 216
6X-RAY DIFFRACTION6( CHAIN B AND RESID 1:17 )B1 - 17
7X-RAY DIFFRACTION7( CHAIN B AND RESID 18:33 )B18 - 33
8X-RAY DIFFRACTION8( CHAIN B AND RESID 34:44 )B34 - 44
9X-RAY DIFFRACTION9( CHAIN B AND RESID 45:83 )B45 - 83
10X-RAY DIFFRACTION10( CHAIN B AND RESID 84:114 )B84 - 114
11X-RAY DIFFRACTION11( CHAIN B AND RESID 115:137 )B115 - 137
12X-RAY DIFFRACTION12( CHAIN B AND RESID 138:160 )B138 - 160
13X-RAY DIFFRACTION13( CHAIN B AND RESID 161:187 )B161 - 187
14X-RAY DIFFRACTION14( CHAIN B AND RESID 188:215 )B188 - 215
15X-RAY DIFFRACTION15( CHAIN F AND RESID 2:8 )F2 - 8
16X-RAY DIFFRACTION16( CHAIN C AND RESID 1:25 )C1 - 25
17X-RAY DIFFRACTION17( CHAIN C AND RESID 26:80 )C26 - 80
18X-RAY DIFFRACTION18( CHAIN C AND RESID 81:133 )C81 - 133
19X-RAY DIFFRACTION19( CHAIN C AND RESID 134:160 )C134 - 160
20X-RAY DIFFRACTION20( CHAIN C AND RESID 161:179 )C161 - 179
21X-RAY DIFFRACTION21( CHAIN C AND RESID 180:216 )C180 - 216
22X-RAY DIFFRACTION22( CHAIN D AND RESID 1:17 )D1 - 17
23X-RAY DIFFRACTION23( CHAIN D AND RESID 18:61 )D18 - 61
24X-RAY DIFFRACTION24( CHAIN D AND RESID 62:83 )D62 - 83
25X-RAY DIFFRACTION25( CHAIN D AND RESID 84:114 )D84 - 114
26X-RAY DIFFRACTION26( CHAIN D AND RESID 115:137 )D115 - 137
27X-RAY DIFFRACTION27( CHAIN D AND RESID 138:187 )D138 - 187
28X-RAY DIFFRACTION28( CHAIN D AND RESID 188:215 )D188 - 215
29X-RAY DIFFRACTION29( CHAIN E AND RESID 2:8 )E2 - 8

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