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- PDB-6fer: Crystal Structure of human DDR2 kinase in complex with 2-[4,5-dif... -

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Basic information

Entry
Database: PDB / ID: 6fer
TitleCrystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
ComponentsDiscoidin domain-containing receptor 2
KeywordsTRANSFERASE / RTK / RECEPTOR TYROSINE KINASE / COLLAGEN / DISCOIDIN DOMAIN
Function / homology
Function and homology information


positive regulation of hepatic stellate cell proliferation / protein tyrosine kinase collagen receptor activity / biomineral tissue development / chondrocyte proliferation / positive regulation of hepatic stellate cell activation / endochondral bone growth / regulation of extracellular matrix disassembly / positive regulation of extracellular matrix disassembly / negative regulation of hydrogen peroxide-mediated programmed cell death / collagen-activated tyrosine kinase receptor signaling pathway ...positive regulation of hepatic stellate cell proliferation / protein tyrosine kinase collagen receptor activity / biomineral tissue development / chondrocyte proliferation / positive regulation of hepatic stellate cell activation / endochondral bone growth / regulation of extracellular matrix disassembly / positive regulation of extracellular matrix disassembly / negative regulation of hydrogen peroxide-mediated programmed cell death / collagen-activated tyrosine kinase receptor signaling pathway / regulation of bone mineralization / positive regulation of vascular associated smooth muscle cell migration / collagen fibril organization / regulation of tissue remodeling / positive regulation of fibroblast migration / positive regulation of wound healing / positive regulation of protein kinase activity / positive regulation of collagen biosynthetic process / cellular response to angiotensin / Non-integrin membrane-ECM interactions / positive regulation of G1/S transition of mitotic cell cycle / positive regulation of osteoblast differentiation / cellular response to transforming growth factor beta stimulus / positive regulation of DNA-binding transcription factor activity / collagen binding / positive regulation of vascular associated smooth muscle cell proliferation / response to muscle stretch / transmembrane receptor protein tyrosine kinase activity / ossification / cell surface receptor protein tyrosine kinase signaling pathway / peptidyl-tyrosine phosphorylation / positive regulation of neuron projection development / receptor protein-tyrosine kinase / positive regulation of fibroblast proliferation / actin cytoskeleton / protein autophosphorylation / cellular response to hypoxia / positive regulation of ERK1 and ERK2 cascade / positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / receptor complex / cell adhesion / apical plasma membrane / focal adhesion / negative regulation of apoptotic process / signal transduction / ATP binding / plasma membrane
Similarity search - Function
: / Discoidin domain-containing receptor 1/2, DS-like domain / Coagulation factors 5/8 type C domain (FA58C) signature 2. / Coagulation factors 5/8 type C domain (FA58C) signature 1. / Coagulation factor 5/8 C-terminal domain, discoidin domain / Coagulation factors 5/8 type C domain (FA58C) profile. / F5/8 type C domain / Coagulation factor 5/8 C-terminal domain / Tyrosine-protein kinase, receptor class II, conserved site / Receptor tyrosine kinase class II signature. ...: / Discoidin domain-containing receptor 1/2, DS-like domain / Coagulation factors 5/8 type C domain (FA58C) signature 2. / Coagulation factors 5/8 type C domain (FA58C) signature 1. / Coagulation factor 5/8 C-terminal domain, discoidin domain / Coagulation factors 5/8 type C domain (FA58C) profile. / F5/8 type C domain / Coagulation factor 5/8 C-terminal domain / Tyrosine-protein kinase, receptor class II, conserved site / Receptor tyrosine kinase class II signature. / : / Galactose-binding-like domain superfamily / Tyrosine-protein kinase, catalytic domain / Tyrosine kinase, catalytic domain / Tyrosine protein kinases specific active-site signature. / Tyrosine-protein kinase, active site / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein tyrosine and serine/threonine kinase / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Chem-D6Q / Discoidin domain-containing receptor 2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.87 Å
AuthorsStihle, M. / Richter, H. / Benz, J. / Kuhn, B. / Rudolph, M.G.
CitationJournal: Acs Chem.Biol. / Year: 2019
Title: DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Authors: Richter, H. / Satz, A.L. / Bedoucha, M. / Buettelmann, B. / Petersen, A.C. / Harmeier, A. / Hermosilla, R. / Hochstrasser, R. / Burger, D. / Gsell, B. / Gasser, R. / Huber, S. / Hug, M.N. / ...Authors: Richter, H. / Satz, A.L. / Bedoucha, M. / Buettelmann, B. / Petersen, A.C. / Harmeier, A. / Hermosilla, R. / Hochstrasser, R. / Burger, D. / Gsell, B. / Gasser, R. / Huber, S. / Hug, M.N. / Kocer, B. / Kuhn, B. / Ritter, M. / Rudolph, M.G. / Weibel, F. / Molina-David, J. / Kim, J.J. / Santos, J.V. / Stihle, M. / Georges, G.J. / Bonfil, R.D. / Fridman, R. / Uhles, S. / Moll, S. / Faul, C. / Fornoni, A. / Prunotto, M.
History
DepositionJan 3, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 28, 2018Provider: repository / Type: Initial release
Revision 1.1Mar 27, 2019Group: Data collection / Database references / Category: citation / pdbx_database_proc
Item: _citation.journal_abbrev / _citation.journal_volume ..._citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _citation.year
Revision 1.2May 1, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Discoidin domain-containing receptor 2
B: Discoidin domain-containing receptor 2
C: Discoidin domain-containing receptor 2
D: Discoidin domain-containing receptor 2
E: Discoidin domain-containing receptor 2
F: Discoidin domain-containing receptor 2
G: Discoidin domain-containing receptor 2
H: Discoidin domain-containing receptor 2
I: Discoidin domain-containing receptor 2
J: Discoidin domain-containing receptor 2
K: Discoidin domain-containing receptor 2
L: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)435,19424
Polymers428,92512
Non-polymers6,26912
Water00
1
A: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
I: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
J: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
K: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
L: Discoidin domain-containing receptor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,2662
Polymers35,7441
Non-polymers5221
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)70.910, 155.790, 355.990
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
Discoidin domain-containing receptor 2 / Discoidin domain receptor 2 / CD167 antigen-like family member B / Discoidin domain-containing ...Discoidin domain receptor 2 / CD167 antigen-like family member B / Discoidin domain-containing receptor tyrosine kinase 2 / Neurotrophic tyrosine kinase / receptor-related 3 / Receptor protein-tyrosine kinase TKT / Tyrosine-protein kinase TYRO10


Mass: 35743.742 Da / Num. of mol.: 12 / Fragment: tyrosine kinase domain, residues 593-913
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: DDR2, NTRKR3, TKT, TYRO10 / Plasmid: pFastBac1 / Cell line (production host): Sf9 / Production host: Spodoptera frugiperda (fall armyworm)
References: UniProt: Q16832, receptor protein-tyrosine kinase
#2: Chemical
ChemComp-D6Q / 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide


Mass: 522.427 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C23H19F5N6O3

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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: 2.29 Å3/Da / Density % sol: 46.34 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 12.6 mg/mL protein in 20mM Tris/HCl pH7.5, 0.2M NaCl, 2mM TCEP, 0.02% NaN3, 50microM target ligand mixed 1:1 in 200 nL with 1M Na citrate ; 0.1M HEPES/NaOH pH7.0

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Dec 13, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.87→177.99 Å / Num. obs: 91417 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 6.71 % / Biso Wilson estimate: 58.1 Å2 / CC1/2: 0.986 / Rmerge(I) obs: 0.317 / Rrim(I) all: 0.344 / Χ2: 0.884 / Net I/σ(I): 6.38
Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsCC1/2Rrim(I) all% possible all
2.87-2.942.4860.6943778671066930.2942.799.7
2.94-3.032.1140.8744827646564540.3682.28399.8
3.03-3.111.661.1244170637863750.491.794100
3.11-3.211.1941.5842178614861350.6631.29199.8
3.21-3.310.9871.940163592859190.7221.06899.8
3.31-3.430.7572.4437510579957910.8240.82499.9
3.43-3.560.5693.336973563056230.8880.61899.9
3.56-3.710.4913.9636214537153690.9060.532100
3.71-3.870.4054.8135843513951390.940.438100
3.87-4.060.3096.1634078495149500.9630.334100
4.06-4.280.2288.1331950471647150.9780.247100
4.28-4.540.1998.8828641448244780.9810.21799.9
4.54-4.850.1869.727781422342190.9830.20299.9
4.85-5.240.17610.2927506395039470.9860.1999.9
5.24-5.740.1889.6125026364636460.9850.203100
5.74-6.420.16310.5921912333633360.9890.177100
6.42-7.410.12812.9718384294729450.990.13999.9
7.41-9.080.06623.1617157252725260.9980.071100
9.08-12.840.03833.8812283199819930.9990.04299.7
12.84-177.990.03535.476986120711640.9990.03896.4

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Processing

Software
NameVersionClassification
PHENIX1.11_2558refinement
XSCALEdata scaling
PDB_EXTRACT3.22data extraction
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: inhouse model

Resolution: 2.87→47.963 Å / SU ML: 0.55 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 33.68
Details: Ligand not well defined in some chains. In others, trifluoroethyl group seems to have alternative conformation, but was not modeled.
RfactorNum. reflection% reflectionSelection details
Rfree0.2868 4484 4.92 %random
Rwork0.2 ---
obs0.2043 91225 99.79 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 231.92 Å2 / Biso mean: 64.0363 Å2 / Biso min: 9.43 Å2
Refinement stepCycle: final / Resolution: 2.87→47.963 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms26625 0 444 0 27069
Biso mean--50.52 --
Num. residues----3275
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00827691
X-RAY DIFFRACTIONf_angle_d1.07937495
X-RAY DIFFRACTIONf_chiral_restr0.0534050
X-RAY DIFFRACTIONf_plane_restr0.0075036
X-RAY DIFFRACTIONf_dihedral_angle_d14.49716776
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.87-2.90260.47551370.41732861299899
2.9026-2.93680.37621520.344628442996100
2.9368-2.97260.41241400.33772858299899
2.9726-3.01020.41841500.31922796294699
3.0102-3.04980.40381460.324528793025100
3.0498-3.09160.4291570.329528392996100
3.0916-3.13570.36371340.295628382972100
3.1357-3.18250.4171540.280728733027100
3.1825-3.23230.371570.272528873044100
3.2323-3.28520.34791400.272627962936100
3.2852-3.34190.33981610.259428783039100
3.3419-3.40260.35541390.253228883027100
3.4026-3.46810.29551610.238328212982100
3.4681-3.53880.32451540.229228913045100
3.5388-3.61570.32781580.214228142972100
3.6157-3.69980.29251510.202929103061100
3.6998-3.79230.27761450.198628703015100
3.7923-3.89480.29161470.178529033050100
3.8948-4.00940.26241500.174728432993100
4.0094-4.13870.24381650.162929113076100
4.1387-4.28650.23141370.155728793016100
4.2865-4.4580.25441630.151829073070100
4.458-4.66080.25391410.146528953036100
4.6608-4.90630.20211580.144329003058100
4.9063-5.21330.24991570.146828993056100
5.2133-5.61530.24041290.151329603089100
5.6153-6.17930.21661330.156329773110100
6.1793-7.0710.24941580.164429753133100
7.071-8.89950.23571470.164430153162100
8.8995-47.96930.27421630.19013134329799
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)
14.8223-1.84921.06246.5745-0.81684.8758-0.16040.1158-0.2578-0.28620.06630.6599-0.1333-0.36920.11450.3531-0.00920.04070.3295-0.07170.49951.5759-14.84545.8849
22.20170.06950.1041.1846-2.04994.64860.4102-0.4569-0.6297-0.04260.19310.71150.2898-0.4681-0.42180.4623-0.11640.01310.45610.14841.085357.6992-29.811766.8276
32.6393-1.14032.46026.22920.71156.7697-0.1239-0.156-0.4860.42530.4877-0.76230.12431.1963-0.25650.3820.0490.04650.6880.01150.745523.3575-27.345970.097
42.86880.29590.08071.0829-0.69771.30670.0193-0.0335-0.0729-0.09610.14740.03180.06070.095-0.18560.37860.01260.08390.323-0.09110.476317.6146-18.548545.6066
51.4471-2.2566-0.28034.1926-0.44942.6428-0.46680.1339-0.2951-0.19970.12420.1016-0.1732-0.51320.41350.4605-0.113-0.02510.7634-0.01010.45946.668190.146783.2506
61.1175-1.31410.67394.70440.66911.34010.10210.36-0.0344-0.37670.00250.21630.0976-0.1622-0.13810.3963-0.04480.00170.7491-0.06530.299854.112475.648679.3033
72.8743-0.0658-1.73622.3982-1.59042.6988-0.14360.1271-0.2896-0.12470.1126-0.22810.38540.03060.04590.4684-0.05820.03460.5739-0.21680.490257.774958.022483.2264
84.934-0.7229-1.81148.39420.07536.27740.0510.03220.634-0.05060.1401-0.9091-0.16691.0803-0.20490.348-0.1028-0.030.7128-0.06650.415643.3585107.56311.7345
92.03340.49650.07470.0111-0.20642.30390.1807-0.0698-0.2706-0.05180.0523-0.20320.1380.2558-0.21920.3478-0.0151-0.03880.3203-0.08640.513234.5558101.408434.4439
103.77690.97722.78185.1993-0.06665.2366-0.21970.126-0.3668-0.27750.30040.40280.0079-0.3559-0.08290.29490.04140.02680.32070.06750.415968.747152.001830.3102
112.4519-0.340.6554.43581.81141.7706-0.1538-0.1982-0.06550.42790.10360.23830.1488-0.06290.04590.36530.00810.05470.2970.05690.232976.610268.692649.2731
124.3808-0.69340.31967.98490.3637.669-0.0507-0.10860.1465-0.03680.21961.1968-0.2212-0.6397-0.22050.30010.0901-0.04690.56530.0040.700365.7706-53.645741.6089
133.1362-0.1506-0.7746.9185-1.32974.56310.19680.04050.50320.27320.24120.6101-0.3682-0.9449-0.14680.32250.12670.0840.40580.01680.688765.5558-52.731141.6462
147.55782.289-1.83797.8085-2.10417.9053-0.36950.5462-0.7741-0.96110.24180.19971.0091-0.66090.0460.4927-0.0790.01410.3454-0.04990.368969.3244-67.062133.4086
152.4175-0.63010.21343.6892-1.14324.05450.0984-0.85460.24260.36950.28810.7719-0.37820.0986-0.03640.29050.0268-0.03940.3524-0.02050.443374.3222-58.525637.9877
162.74260.9413-1.34373.8568-3.55787.26180.48290.11380.6660.2547-0.53550.5229-1.91570.3355-0.32260.67260.21090.07390.35150.00380.854971.2662-41.511127.8747
173.5114-0.07241.19252.79720.80963.736-0.0096-0.26230.25970.1166-0.20390.36320.0578-0.1840.03730.34380.0580.05290.26530.0140.508672.9258-51.476620.7206
183.0251.18841.88030.84941.36543.8045-0.02220.2664-0.3796-0.37630.2207-0.2086-0.1555-0.2109-0.04170.28990.04720.01620.3465-0.01790.45373.8335-54.630910.4774
194.17580.84981.87371.74310.66834.28060.08430.03330.4471-0.1305-0.0740.7586-0.429-0.33380.24790.36410.16220.01920.46910.14410.55766.6521-49.07174.0482
203.86320.12812.31332.02780.00894.7143-0.28060.88470.164-0.02590.1069-0.3545-0.13560.2441-0.01040.3386-0.00770.05040.49230.03540.559182.2528-48.84676.3759
214.24531.9998-0.39193.9298-0.86994.33710.08610.08140.06670.09230.0611-0.5279-0.16210.4007-0.1580.38490.03930.00980.3284-0.09580.40376.011119.8291-0.5286
221.9594-0.1247-0.50093.6938-0.24090.8787-0.0831-0.0708-0.05350.16850.1245-0.10080.070.178-0.03660.3364-0.0124-0.0210.4723-0.05150.239468.0757-3.32149.6962
234.19510.0153-1.69496.2068-0.32923.2381-0.0679-0.01420.0491-0.00640.1890.554-0.3368-0.5086-0.10980.40840.0836-0.00730.39590.03550.436850.803826.696667.4619
242.7153-0.0865-0.07493.26251.45511.9217-0.08120.01810.096-0.08760.1350.1761-0.1195-0.1082-0.05830.30560.00760.01840.30250.09340.249658.806716.521144.5949
253.13511.00452.92722.70862.04323.29030.0312-0.21560.70610.7393-0.2458-2.96150.31160.51370.20950.71130.0365-0.35780.77890.00291.800242.053970.930644.9548
263.82-0.2222-0.48771.66290.6623.3229-0.0709-0.1862-0.29430.09870.1026-0.28760.22120.1174-0.05880.34280.0399-0.01980.24690.06410.392334.617649.958930.4405
273.23880.8875-0.81175.56280.50253.9642-0.16620.2954-0.91-0.0517-0.3581.1840.248-0.77250.12790.4052-0.07730.0170.7517-0.10880.785731.7067-3.71435.1678
281.5203-0.27080.76992.4465-0.74941.2834-0.01-0.27080.10670.1327-0.0930.2198-0.0377-0.23130.09840.36030.03620.06620.4521-0.0830.349939.053721.60640.713
297.4979-2.0084-2.40575.87673.16422.53260.33670.35940.74421.3187-0.41141.51750.61450.43440.18080.982-0.48190.32792.0296-0.05561.219745.4115-14.357496.9193
303.0381-0.42232.68215.00391.36893.2949-0.86380.2132-1.34890.0471-0.82061.13440.674-1.8088-0.26120.4854-0.07990.16031.6655-0.09560.771150.9363-11.525188.6766
313.0624-0.09360.17243.4153-0.88271.8351-0.035-0.3142-0.04470.15290.0970.1449-0.2683-0.3035-0.00620.43050.03190.07740.6413-0.01670.237656.260112.444695.3567
323.14690.6252-2.86355.6470.7345.5294-0.24330.359-0.3692-0.92940.234-2.25550.20910.73680.06720.6069-0.07260.21960.72-0.09050.994324.476613.385648.0594
334.3834-0.12441.48142.4892-0.79224.1403-0.3247-0.01060.29140.0959-0.0407-0.4162-0.51750.25950.32020.3611-0.0639-0.04580.32510.0160.380716.864329.510667.9248
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 600 through 697 )A600 - 697
2X-RAY DIFFRACTION2chain 'A' and (resid 698 through 898 )A698 - 898
3X-RAY DIFFRACTION3chain 'B' and (resid 600 through 697 )B600 - 697
4X-RAY DIFFRACTION4chain 'B' and (resid 698 through 898 )B698 - 898
5X-RAY DIFFRACTION5chain 'C' and (resid 600 through 678 )C600 - 678
6X-RAY DIFFRACTION6chain 'C' and (resid 679 through 797 )C679 - 797
7X-RAY DIFFRACTION7chain 'C' and (resid 798 through 898 )C798 - 898
8X-RAY DIFFRACTION8chain 'D' and (resid 600 through 662 )D600 - 662
9X-RAY DIFFRACTION9chain 'D' and (resid 663 through 898 )D663 - 898
10X-RAY DIFFRACTION10chain 'E' and (resid 600 through 697 )E600 - 697
11X-RAY DIFFRACTION11chain 'E' and (resid 698 through 898 )E698 - 898
12X-RAY DIFFRACTION12chain 'F' and (resid 600 through 629 )F600 - 629
13X-RAY DIFFRACTION13chain 'F' and (resid 630 through 662 )F630 - 662
14X-RAY DIFFRACTION14chain 'F' and (resid 663 through 678 )F663 - 678
15X-RAY DIFFRACTION15chain 'F' and (resid 679 through 697 )F679 - 697
16X-RAY DIFFRACTION16chain 'F' and (resid 698 through 730 )F698 - 730
17X-RAY DIFFRACTION17chain 'F' and (resid 731 through 797 )F731 - 797
18X-RAY DIFFRACTION18chain 'F' and (resid 798 through 828 )F798 - 828
19X-RAY DIFFRACTION19chain 'F' and (resid 829 through 853 )F829 - 853
20X-RAY DIFFRACTION20chain 'F' and (resid 854 through 898 )F854 - 898
21X-RAY DIFFRACTION21chain 'G' and (resid 600 through 697 )G600 - 697
22X-RAY DIFFRACTION22chain 'G' and (resid 698 through 898 )G698 - 898
23X-RAY DIFFRACTION23chain 'H' and (resid 600 through 697 )H600 - 697
24X-RAY DIFFRACTION24chain 'H' and (resid 698 through 898 )H698 - 898
25X-RAY DIFFRACTION25chain 'I' and (resid 602 through 702 )I602 - 702
26X-RAY DIFFRACTION26chain 'I' and (resid 703 through 898 )I703 - 898
27X-RAY DIFFRACTION27chain 'J' and (resid 600 through 702 )J600 - 702
28X-RAY DIFFRACTION28chain 'J' and (resid 703 through 898 )J703 - 898
29X-RAY DIFFRACTION29chain 'K' and (resid 602 through 628 )K602 - 628
30X-RAY DIFFRACTION30chain 'K' and (resid 629 through 697 )K629 - 697
31X-RAY DIFFRACTION31chain 'K' and (resid 698 through 898 )K698 - 898
32X-RAY DIFFRACTION32chain 'L' and (resid 601 through 702 )L601 - 702
33X-RAY DIFFRACTION33chain 'L' and (resid 703 through 898 )L703 - 898

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