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- PDB-9i1q: HER3 receptor in complex with the Fab fragment of TK-hu A3 monocl... -

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Basic information

Entry
Database: PDB / ID: 9i1q
TitleHER3 receptor in complex with the Fab fragment of TK-hu A3 monoclonal antibody
Components
  • Receptor tyrosine-protein kinase erbB-3
  • heavy chain hA3-Fab
  • light chain hA3-Fab
KeywordsANTITUMOR PROTEIN / growth factor receptor / monoclonal antibody / cancer / complex
Function / homology
Function and homology information


neuregulin binding / positive regulation of cardiac muscle tissue development / cranial nerve development / Schwann cell differentiation / neuregulin receptor activity / negative regulation of secretion / endocardial cushion development / ERBB3:ERBB2 complex / GRB7 events in ERBB2 signaling / positive regulation of calcineurin-NFAT signaling cascade ...neuregulin binding / positive regulation of cardiac muscle tissue development / cranial nerve development / Schwann cell differentiation / neuregulin receptor activity / negative regulation of secretion / endocardial cushion development / ERBB3:ERBB2 complex / GRB7 events in ERBB2 signaling / positive regulation of calcineurin-NFAT signaling cascade / peripheral nervous system development / ErbB-3 class receptor binding / negative regulation of cell adhesion / negative regulation of motor neuron apoptotic process / motor neuron apoptotic process / growth factor binding / ERBB2 Activates PTK6 Signaling / ERBB2-ERBB3 signaling pathway / ERBB2 Regulates Cell Motility / protein tyrosine kinase activator activity / Signaling by ERBB4 / PI3K events in ERBB2 signaling / lateral plasma membrane / negative regulation of signal transduction / Schwann cell development / Signaling by ERBB2 / extrinsic apoptotic signaling pathway in absence of ligand / myelination / Downregulation of ERBB2:ERBB3 signaling / SHC1 events in ERBB2 signaling / cell surface receptor protein tyrosine kinase signaling pathway / basal plasma membrane / positive regulation of epithelial cell proliferation / phosphatidylinositol 3-kinase/protein kinase B signal transduction / wound healing / Signaling by ERBB2 TMD/JMD mutants / receptor protein-tyrosine kinase / Signaling by ERBB2 KD Mutants / Downregulation of ERBB2 signaling / epidermal growth factor receptor signaling pathway / neuron differentiation / Constitutive Signaling by Aberrant PI3K in Cancer / transmembrane signaling receptor activity / PIP3 activates AKT signaling / regulation of cell population proliferation / heart development / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / RAF/MAP kinase cascade / neuron apoptotic process / basolateral plasma membrane / negative regulation of neuron apoptotic process / positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / receptor complex / protein kinase activity / positive regulation of MAPK cascade / apical plasma membrane / protein heterodimerization activity / ubiquitin protein ligase binding / positive regulation of gene expression / negative regulation of apoptotic process / signal transduction / extracellular space / ATP binding / identical protein binding / plasma membrane
Similarity search - Function
Tyrosine protein kinase, EGF/ERB/XmrK receptor / Growth factor receptor domain 4 / Growth factor receptor domain IV / Receptor L-domain / Furin-like cysteine-rich domain / Receptor L-domain superfamily / Furin-like cysteine rich region / Receptor L domain / Furin-like repeat / Furin-like repeats ...Tyrosine protein kinase, EGF/ERB/XmrK receptor / Growth factor receptor domain 4 / Growth factor receptor domain IV / Receptor L-domain / Furin-like cysteine-rich domain / Receptor L-domain superfamily / Furin-like cysteine rich region / Receptor L domain / Furin-like repeat / Furin-like repeats / Growth factor receptor cysteine-rich domain superfamily / : / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein tyrosine and serine/threonine kinase / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily
Similarity search - Domain/homology
THIOCYANATE ION / Receptor tyrosine-protein kinase erbB-3
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsBulfaro, G. / Savino, C. / Costanzo, A. / Fata, F. / Vallone, B. / Montemiglio, L.C.
Funding support Italy, 1items
OrganizationGrant numberCountry
Regione Lazio (Italy) Italy
CitationJournal: Antibodies / Year: 2025
Title: Novel Humanized Anti-HER3 Antibodies: Structural Characterization and Therapeutic Activity
Authors: Muzi, A. / Arriga, R. / Bulfaro, G. / Fata, F. / Costanzo, A. / Chiarini, V. / Cappelletti, M. / Ferrara, F.F. / Bucci, F. / Montemiglio, L.C. / Savino, C. / Marra, E. / Ciliberto, G. / ...Authors: Muzi, A. / Arriga, R. / Bulfaro, G. / Fata, F. / Costanzo, A. / Chiarini, V. / Cappelletti, M. / Ferrara, F.F. / Bucci, F. / Montemiglio, L.C. / Savino, C. / Marra, E. / Ciliberto, G. / Aurisicchio, L. / Vallone, B. / Roscilli, G.
History
DepositionJan 16, 2025Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 15, 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: Receptor tyrosine-protein kinase erbB-3
B: Receptor tyrosine-protein kinase erbB-3
C: Receptor tyrosine-protein kinase erbB-3
D: Receptor tyrosine-protein kinase erbB-3
E: light chain hA3-Fab
F: light chain hA3-Fab
G: light chain hA3-Fab
H: light chain hA3-Fab
I: heavy chain hA3-Fab
J: heavy chain hA3-Fab
K: heavy chain hA3-Fab
L: heavy chain hA3-Fab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)480,99550
Polymers472,39312
Non-polymers8,60238
Water1,892105
1
A: Receptor tyrosine-protein kinase erbB-3
C: Receptor tyrosine-protein kinase erbB-3
hetero molecules

E: light chain hA3-Fab
J: heavy chain hA3-Fab


Theoretical massNumber of molelcules
Total (without water)192,13519
Polymers187,8844
Non-polymers4,25115
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_546-x,y-1/2,-z+11
Buried area15490 Å2
ΔGint5 kcal/mol
Surface area75900 Å2
MethodPISA
2
D: Receptor tyrosine-protein kinase erbB-3
hetero molecules

B: Receptor tyrosine-protein kinase erbB-3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)143,63320
Polymers139,5722
Non-polymers4,06118
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_655-x+1,y+1/2,-z1
Buried area9010 Å2
ΔGint33 kcal/mol
Surface area60670 Å2
MethodPISA
3
F: light chain hA3-Fab
I: heavy chain hA3-Fab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,4284
Polymers48,3122
Non-polymers1162
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3900 Å2
ΔGint-32 kcal/mol
Surface area19700 Å2
MethodPISA
4
G: light chain hA3-Fab
K: heavy chain hA3-Fab


Theoretical massNumber of molelcules
Total (without water)48,3122
Polymers48,3122
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3960 Å2
ΔGint-28 kcal/mol
Surface area19780 Å2
MethodPISA
5
H: light chain hA3-Fab
L: heavy chain hA3-Fab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,4865
Polymers48,3122
Non-polymers1743
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3850 Å2
ΔGint-28 kcal/mol
Surface area20110 Å2
MethodPISA
Unit cell
Length a, b, c (Å)98.030, 98.810, 270.380
Angle α, β, γ (deg.)90.00, 99.21, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Receptor tyrosine-protein kinase erbB-3 / Proto-oncogene-like protein c-ErbB-3 / Tyrosine kinase-type cell surface receptor HER3


Mass: 69786.086 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: Extracellular domain / Source: (gene. exp.) Homo sapiens (human) / Gene: ERBB3, HER3 / Cell line (production host): HEK293 / Production host: Homo sapiens (human)
References: UniProt: P21860, receptor protein-tyrosine kinase

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Antibody , 2 types, 8 molecules EFGHIJKL

#2: Antibody
light chain hA3-Fab


Mass: 24244.043 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)
#3: Antibody
heavy chain hA3-Fab


Mass: 24068.160 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)

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Sugars , 4 types, 29 molecules

#4: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}LINUCSPDB-CARE
#5: Polysaccharide alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...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: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c6-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#6: 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.: 2
Source method: isolated from a genetically manipulated source
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
#7: 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.: 24
Source method: isolated from a genetically manipulated source
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 , 2 types, 114 molecules

#8: Chemical
ChemComp-SCN / THIOCYANATE ION


Mass: 58.082 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: CNS
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 105 / 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: 2.78 Å3/Da / Density % sol: 55.81 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop
Details: 0.2 M KSCN, 0.1 M BIS-TRIS propane pH 8.5, 14% PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ELETTRA / Beamline: 11.2C / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 29, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.55→96.76 Å / Num. obs: 82868 / % possible obs: 87.6 % / Redundancy: 6.5 % / CC1/2: 0.999 / Rmerge(I) obs: 0.12 / Net I/σ(I): 12.3
Reflection shellResolution: 2.551→2.94 Å / Redundancy: 6.4 % / Rmerge(I) obs: 1.029 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 4143 / CC1/2: 0.649 / % possible all: 63.7

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
autoPROCdata reduction
autoPROCdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→49 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 30.09 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2634 4076 5.01 %
Rwork0.2091 --
obs0.2118 81346 64.61 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.8→49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms31206 0 547 105 31858
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00732521
X-RAY DIFFRACTIONf_angle_d1.1344194
X-RAY DIFFRACTIONf_dihedral_angle_d6.5274601
X-RAY DIFFRACTIONf_chiral_restr0.0734983
X-RAY DIFFRACTIONf_plane_restr0.0095704
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8-2.830.4611290.4179515X-RAY DIFFRACTION13
2.83-2.870.7386240.4072576X-RAY DIFFRACTION14
2.87-2.90.5061410.3616661X-RAY DIFFRACTION16
2.9-2.940.338460.3374775X-RAY DIFFRACTION19
2.94-2.980.6239460.3479920X-RAY DIFFRACTION22
2.98-3.020.3746460.31931105X-RAY DIFFRACTION27
3.03-3.070.4048710.32391262X-RAY DIFFRACTION31
3.07-3.120.4476870.30811485X-RAY DIFFRACTION37
3.12-3.170.33271080.29141646X-RAY DIFFRACTION40
3.17-3.220.3261810.28861867X-RAY DIFFRACTION46
3.22-3.280.29121290.28562166X-RAY DIFFRACTION53
3.28-3.350.35241060.28542379X-RAY DIFFRACTION58
3.35-3.410.36371460.27572497X-RAY DIFFRACTION61
3.43-3.490.33991130.27041956X-RAY DIFFRACTION66
3.49-3.570.33621820.26973091X-RAY DIFFRACTION76
3.57-3.660.341520.25782298X-RAY DIFFRACTION56
3.66-3.760.33862440.24493804X-RAY DIFFRACTION95
3.76-3.860.28972000.22753750X-RAY DIFFRACTION96
3.89-3.990.30911480.22173129X-RAY DIFFRACTION96
3.99-4.140.26522310.1994089X-RAY DIFFRACTION99
4.14-4.30.25662070.18024115X-RAY DIFFRACTION100
4.3-4.50.22311880.16474150X-RAY DIFFRACTION99
4.5-4.730.21371930.1544105X-RAY DIFFRACTION99
4.73-5.030.20832210.15514087X-RAY DIFFRACTION99
5.03-5.420.2162150.16824147X-RAY DIFFRACTION100
5.42-5.960.22182100.19174112X-RAY DIFFRACTION99
5.96-6.820.24141910.20884177X-RAY DIFFRACTION99
6.82-8.590.23451990.21154191X-RAY DIFFRACTION99
8.59-490.2082220.19194215X-RAY DIFFRACTION98
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)
11.2349-0.35831.22421.9604-0.17971.235-0.11470.1913-0.00630.41040.1314-0.62640.27370.8996-0.43180.5055-0.0875-0.21032.21280.09780.535344.7914-18.8631106.213
20.0748-0.1921-0.06410.38410.08170.00520.1215-0.0946-0.1271-0.0179-0.1839-0.2113-0.38160.97960.03630.4442-0.28070.05611.84380.05870.441534.0835-16.664394.2604
30.77090.6248-0.53210.9377-1.09874.9177-0.0796-0.09320.038-0.03560.1358-0.04490.0515-0.0426-0.01120.22850.12440.10190.1975-0.00270.1522-11.8249-26.0664108.4143
41.73630.2018-0.31372.0107-0.21742.25370.23420.5051-0.3322-0.58840.12270.19280.85750.0681-0.00180.44070.1048-0.06070.31930.02910.14610.9086-47.86820.8422
50.6543-0.0787-0.18140.94240.17230.9388-0.27430.1744-0.1636-0.5260.1413-0.5885-0.24850.3545-0.05990.3166-0.11060.21350.4996-0.02020.351628.9141-33.616726.2184
60.9316-0.0621-1.6880.0354-0.09883.911-0.2053-0.0849-0.0614-0.0467-0.0596-0.05540.53630.14460.2120.51960.0440.3080.55590.11790.637955.673-14.11731.1029
70.4515-0.2626-0.82250.8782-0.09161.9558-0.0915-0.15060.08860.20370.22290.65670.1044-0.94570.06890.52120.10860.32150.92580.08830.74423.3035-10.409740.7998
82.67751.9045-0.04724.8228-0.70624.0785-0.0275-0.5396-0.54630.4663-0.6483-0.18491.0790.39710.52980.64520.03820.16410.66110.09430.3608-22.6247-39.7042150.0763
91.68340.3214-2.07870.0259-0.3632.35070.1042-0.58510.00110.1367-0.0354-0.1556-0.44161.3242-0.06010.5667-0.18660.03681.39140.17750.52230.3155-24.2168156.5723
101.5191-0.9693-1.0451.55330.31012.5549-0.28550.41910.35750.26670.0323-0.1566-0.2130.61970.07590.4529-0.2507-0.09221.39030.06840.478636.5265-9.6124127.9632
110.00220.0042-0.0085-0.0035-0.00160.0065-0.2254-0.69540.36330.12680.32440.0309-0.05980.61360.02131.47390.0463-0.25121.893-0.27291.063226.27642.8013159.6052
121.30760.13840.63191.1342-0.90543.2536-0.2819-0.6507-0.438-0.12120.00890.13670.45860.4160.16320.32470.25740.14650.81710.2970.631630.705925.687136.8282
131.84890.58410.22180.42710.14520.2260.0701-0.0138-0.2717-0.03480.23940.1928-0.0941-0.91130.02750.18250.07410.21760.77830.39830.541759.784819.618848.9865
144.438-0.7584-4.0050.37450.59833.62490.03590.7317-0.1322-0.31040.52920.31070.1985-0.2573-0.45920.4861-0.02030.02021.1504-0.02940.526769.941510.4920.2801
150.1775-0.26070.09850.7620.88922.54930.2860.4674-0.2213-0.15720.1771-0.04510.3877-0.0878-0.23910.4235-0.1060.06770.7912-0.21220.256794.646312.600113.5928
161.65870.571.41791.59710.29541.4282-0.0607-0.04490.38310.23480.13450.9114-0.3115-0.54440.06910.23460.03980.31340.31460.09850.555775.680334.753852.1807
171.1317-0.7222-0.20862.20760.39630.92440.3776-0.3928-0.13460.7321-0.1943-0.43670.7929-0.1581-0.0510.6335-0.0632-0.04810.39030.16550.2178-11.4554-3.054179.0698
181.65960.3272-0.10213.54910.98741.0912-0.116-0.1335-0.03090.0858-0.09150.04380.9274-0.66840.09520.4431-0.1182-0.0410.3054-0.01560.1668-19.67222.376279.891
191.9272-0.04250.74552.86261.68564.54460.1137-0.04620.06980.1284-0.25550.68510.4026-0.67460.37370.3812-0.28660.02860.5663-0.09720.3465-29.473.395879.143
201.5976-0.0987-0.47812.77411.19532.4007-0.106-0.1615-0.07990.0779-0.28480.24050.9754-0.48390.16190.535-0.1889-0.08230.15590.04790.2859-19.1684-3.25475.043
215.9763-1.2064-0.12864.9888-0.62845.37730.54880.011-0.41580.28370.1578-0.4850.37750.8017-0.2010.25640.0585-0.12870.1536-0.09380.3697-7.8934-11.031944.158
221.9716-0.34190.1714.31091.74263.63760.43160.0523-0.38910.6901-0.0909-0.50790.61010.5775-0.41110.5698-0.0833-0.33760.4731-0.02350.4703-9.166-11.541852.423
234.5710.7982-1.06785.11821.22264.0425-0.02450.6248-0.7236-0.23330.3422-1.1420.87290.8493-0.22490.57440.1835-0.03130.5226-0.36270.5303-4.6189-15.655939.9627
241.2332-0.4328-0.1811.92350.04921.19230.02150.03070.08350.42420.0651-0.0319-0.03060.1176-0.01430.21890.07350.06080.0427-0.01230.12063.876642.918957.6655
250.3495-0.1245-0.45660.07130.36432.0898-0.1924-0.098-0.05230.52450.1805-0.04480.19650.2173-0.03310.6244-0.02120.00710.09720.0570.0595-0.671142.424176.6762
260.350.1867-0.39850.4089-0.07110.4674-0.3-0.2586-0.3080.8588-0.07260.09160.5606-0.0803-0.04331.682-0.05870.26450.17120.06910.4531-7.819537.113195.8644
271.84510.9505-1.22411.21990.34282.1343-0.01770.0062-0.3678-0.0329-0.2855-0.40060.56320.68550.31090.29160.30310.14241.03760.18470.340823.046815.271971.3151
281.41271.26980.52455.56380.68764.5095-0.0169-0.07920.22120.9119-0.07960.71120.17540.02510.20180.38730.01970.15860.68760.0540.43138.400915.4753106.3823
293.02620.7277-0.50210.618-0.11310.6704-0.1438-0.5075-0.25980.1004-0.1246-0.18510.01730.02340.1370.3058-0.0751-0.01311.58470.18640.458660.259672.546369.1106
303.93980.44330.43892.0664-1.84262.8569-0.2723-0.5146-0.66-0.0433-0.11760.02560.5460.60120.3540.40370.05380.08941.18860.3710.640650.959168.85962.2342
311.91240.202-1.60410.4914-0.96193.139-0.3809-0.4378-0.7762-0.1097-0.4112-0.23850.97261.00430.51230.38020.25490.14231.16490.19440.71159.935866.807960.7466
323.27911.1215-2.86741.9456-1.06617.62-0.17470.0527-0.1822-0.04090.0341-0.55380.65370.10390.30390.52620.17270.2110.7631-0.01070.945769.801165.176629.7645
330.3578-0.7163-0.68741.43561.39221.368-0.1745-0.08120.246-0.5001-0.4774-0.4040.71090.74570.55290.81930.32940.09040.97630.33781.104272.509763.646836.4099
341.46660.42880.93420.88170.31272.2836-0.5371-0.1067-0.2963-0.5939-0.0904-0.24152.47940.39780.41291.37440.44080.59031.21080.30161.006976.239962.114526.1852
352.59060.123-0.82892.43270.31222.82150.0284-0.16920.35020.33160.06710.0296-0.4155-0.26970.01150.20390.02930.07350.1171-0.03490.1974-5.007864.821163.024
360.57880.2982-0.3191.16020.47462.74530.065-0.1852-0.05790.2437-0.14650.16430.0985-0.43050.02930.30220.06530.11320.1613-0.04610.3073-6.155758.592568.2953
370.2692-0.1088-0.16621.21610.71040.5495-0.0421-0.23880.15890.35950.1717-0.2507-0.03860.1519-0.3451.0668-0.0150.1266-0.0037-0.33570.1607-1.656652.978694.2193
382.8213-0.2870.38521.9227-0.26442.591-0.05590.04270.38610.05330.03120.0015-0.55750.02670.08990.2942-0.01250.05460.11680.03360.362-12.916121.398369.8065
390.4759-0.112-0.50961.08951.16133.61370.10240.25260.11360.0807-0.1376-0.2222-0.092-0.03770.06510.1130.03120.02250.15550.09880.3454-10.983513.981165.7826
401.00340.0285-1.50730.1717-0.25412.5233-0.19051.6281-1.0761-0.5240.5617-0.61890.9697-0.4266-0.36460.4973-0.0737-0.05640.5927-0.22490.6001-13.9711-9.573535.6606
410.1814-0.6367-0.27192.24690.8612.9475-0.06530.3710.5061-0.1023-0.13060.29770.10650.21520.17420.13080.07380.00460.21930.06240.4167-10.96061.745547.7156
422.3389-1.1738-0.05111.6444-1.80655.2447-0.05530.6249-0.1186-0.6685-0.12760.98990.417-0.9222-0.00480.2269-0.0917-0.19540.3849-0.07740.5316-22.5871-4.355239.206
434.48935.13365.83216.64095.59179.40940.05950.71760.2558-0.39210.2740.5484-0.15110.0635-0.28720.34980.1295-0.01370.36760.02320.4776-13.80376.271739.2429
440.51680.18240.40570.24570.17740.9338-0.26070.17820.30010.1356-0.1159-0.3662-0.40510.83470.19070.788-0.3955-0.38141.52270.1660.563435.788235.832782.1836
451.9633-0.25622.77561.89210.78145.4128-0.17680.20630.376-0.0188-0.2418-0.0167-0.35780.38380.29480.4621-0.2866-0.17971.01360.01390.353826.922531.594476.5609
460.2964-0.25150.62380.78250.00121.7201-0.3064-0.13080.45240.2212-0.2598-0.49-0.76551.03460.35680.624-0.3579-0.33381.21680.11310.491329.935235.464378.9159
477.4295-1.70551.32982.9867-2.5475.4148-0.3641-1.7576-1.84741.19310.32390.44550.95220.40070.09231.07120.43370.15241.39170.24210.839417.795813.1925114.0675
485.2527-0.15683.0476.5306-0.5346.2275-0.084-0.4244-0.27060.6022-0.2385-0.7855-0.13621.12290.24680.56370.0763-0.10420.87190.07320.308122.80321.2742104.8002
491.5989-1.67273.19076.1514-3.13776.3805-0.5103-0.078-0.14420.82080.8593-0.1125-0.5871-0.2371-0.31450.6720.1952-0.27051.33140.00690.602925.803126.0091112.1196
508.88744.5903-5.24287.1457-3.11476.30150.53060.02960.45760.00030.3534-0.4894-0.68940.5659-0.61460.2865-0.04390.03110.5681-0.09920.360750.219987.989144.5181
517.16790.2401-1.66792.2531-0.48711.55180.2424-1.04750.9230.06650.0697-0.0283-0.73130.4368-0.29240.2936-0.08640.06630.7814-0.19720.493347.835789.864155.1107
525.0432-0.8891-2.82691.79260.41516.7390.4089-0.3762-0.1127-0.09290.0191-0.3207-0.33-0.064-0.33970.0988-0.0403-0.04210.57830.04350.347350.992282.046451.0851
532.2046-1.45850.22962.37212.27124.1886-0.79910.3616-2.2139-0.71210.3745-1.03791.73520.05510.41711.2812-0.13570.76910.9858-0.32961.936962.728160.197923.7923
544.25621.37350.29130.9-0.16562.7501-0.60740.0644-0.9276-0.0162-0.42770.44240.7931-0.16380.12290.4394-0.06450.39850.8116-0.14010.817759.728772.25133.2178
552.72890.218-1.02220.2805-1.22785.3866-0.57250.6963-0.9784-0.533-0.35680.71251.1402-1.58530.89870.6268-0.25640.20481.4224-0.52031.212154.684268.565527.3589
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 8 through 113 )
2X-RAY DIFFRACTION2chain 'A' and (resid 114 through 318 )
3X-RAY DIFFRACTION3chain 'A' and (resid 319 through 611 )
4X-RAY DIFFRACTION4chain 'B' and (resid 7 through 193 )
5X-RAY DIFFRACTION5chain 'B' and (resid 194 through 323 )
6X-RAY DIFFRACTION6chain 'B' and (resid 324 through 567 )
7X-RAY DIFFRACTION7chain 'B' and (resid 568 through 613 )
8X-RAY DIFFRACTION8chain 'C' and (resid 8 through 178 )
9X-RAY DIFFRACTION9chain 'C' and (resid 179 through 332 )
10X-RAY DIFFRACTION10chain 'C' and (resid 333 through 497 )
11X-RAY DIFFRACTION11chain 'C' and (resid 498 through 586 )
12X-RAY DIFFRACTION12chain 'D' and (resid 7 through 221 )
13X-RAY DIFFRACTION13chain 'D' and (resid 222 through 260 )
14X-RAY DIFFRACTION14chain 'D' and (resid 261 through 349 )
15X-RAY DIFFRACTION15chain 'D' and (resid 350 through 542 )
16X-RAY DIFFRACTION16chain 'D' and (resid 543 through 611 )
17X-RAY DIFFRACTION17chain 'E' and (resid 1 through 13 )
18X-RAY DIFFRACTION18chain 'E' and (resid 14 through 53 )
19X-RAY DIFFRACTION19chain 'E' and (resid 54 through 66 )
20X-RAY DIFFRACTION20chain 'E' and (resid 67 through 119 )
21X-RAY DIFFRACTION21chain 'E' and (resid 120 through 156 )
22X-RAY DIFFRACTION22chain 'E' and (resid 157 through 180 )
23X-RAY DIFFRACTION23chain 'E' and (resid 181 through 220 )
24X-RAY DIFFRACTION24chain 'F' and (resid 1 through 80 )
25X-RAY DIFFRACTION25chain 'F' and (resid 81 through 134 )
26X-RAY DIFFRACTION26chain 'F' and (resid 135 through 220 )
27X-RAY DIFFRACTION27chain 'G' and (resid 1 through 112 )
28X-RAY DIFFRACTION28chain 'G' and (resid 113 through 220 )
29X-RAY DIFFRACTION29chain 'H' and (resid 1 through 37 )
30X-RAY DIFFRACTION30chain 'H' and (resid 38 through 66 )
31X-RAY DIFFRACTION31chain 'H' and (resid 67 through 121 )
32X-RAY DIFFRACTION32chain 'H' and (resid 122 through 151 )
33X-RAY DIFFRACTION33chain 'H' and (resid 152 through 180 )
34X-RAY DIFFRACTION34chain 'H' and (resid 181 through 218 )
35X-RAY DIFFRACTION35chain 'I' and (resid 221 through 304 )
36X-RAY DIFFRACTION36chain 'I' and (resid 305 through 346 )
37X-RAY DIFFRACTION37chain 'I' and (resid 347 through 443 )
38X-RAY DIFFRACTION38chain 'J' and (resid 221 through 304 )
39X-RAY DIFFRACTION39chain 'J' and (resid 305 through 347 )
40X-RAY DIFFRACTION40chain 'J' and (resid 348 through 361 )
41X-RAY DIFFRACTION41chain 'J' and (resid 362 through 404 )
42X-RAY DIFFRACTION42chain 'J' and (resid 405 through 421 )
43X-RAY DIFFRACTION43chain 'J' and (resid 422 through 443 )
44X-RAY DIFFRACTION44chain 'K' and (resid 221 through 254 )
45X-RAY DIFFRACTION45chain 'K' and (resid 255 through 274 )
46X-RAY DIFFRACTION46chain 'K' and (resid 275 through 347 )
47X-RAY DIFFRACTION47chain 'K' and (resid 348 through 361 )
48X-RAY DIFFRACTION48chain 'K' and (resid 362 through 427 )
49X-RAY DIFFRACTION49chain 'K' and (resid 428 through 443 )
50X-RAY DIFFRACTION50chain 'L' and (resid 221 through 237 )
51X-RAY DIFFRACTION51chain 'L' and (resid 238 through 312 )
52X-RAY DIFFRACTION52chain 'L' and (resid 313 through 346 )
53X-RAY DIFFRACTION53chain 'L' and (resid 347 through 362 )
54X-RAY DIFFRACTION54chain 'L' and (resid 363 through 402 )
55X-RAY DIFFRACTION55chain 'L' and (resid 403 through 439 )

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