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- PDB-6q2a: Trypanosoma brucei CLK1 kinase domain in complex with a covalent ... -

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Basic information

Entry
Database: PDB / ID: 6q2a
TitleTrypanosoma brucei CLK1 kinase domain in complex with a covalent aminobenzimidazole inhibitor AB1
ComponentsProtein kinase, putative
KeywordsTRANSFERASE/TRANSFERASE Inhibitor / kinase / TRANSFERASE-TRANSFERASE Inhibitor complex
Function / homology
Function and homology information


Transferases; Transferring phosphorus-containing groups; Phosphotransferases with an alcohol group as acceptor / cell tip / regulation of RNA splicing / chromosome segregation / kinetochore / mitotic cell cycle / protein phosphorylation / protein kinase activity / protein serine/threonine kinase activity / ATP binding ...Transferases; Transferring phosphorus-containing groups; Phosphotransferases with an alcohol group as acceptor / cell tip / regulation of RNA splicing / chromosome segregation / kinetochore / mitotic cell cycle / protein phosphorylation / protein kinase activity / protein serine/threonine kinase activity / ATP binding / nucleus / cytoplasm
Similarity search - Function
: / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily
Similarity search - Domain/homology
Chem-5XH / Protein kinase, putative
Similarity search - Component
Biological speciesTrypanosoma brucei brucei (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsMa, X. / Ornelas, E.
CitationJournal: Nat Microbiol / Year: 2020
Title: Targeting the trypanosome kinetochore with CLK1 protein kinase inhibitors.
Authors: Saldivia, M. / Fang, E. / Ma, X. / Myburgh, E. / Carnielli, J.B.T. / Bower-Lepts, C. / Brown, E. / Ritchie, R. / Lakshminarayana, S.B. / Chen, Y.L. / Patra, D. / Ornelas, E. / Koh, H.X.Y. / ...Authors: Saldivia, M. / Fang, E. / Ma, X. / Myburgh, E. / Carnielli, J.B.T. / Bower-Lepts, C. / Brown, E. / Ritchie, R. / Lakshminarayana, S.B. / Chen, Y.L. / Patra, D. / Ornelas, E. / Koh, H.X.Y. / Williams, S.L. / Supek, F. / Paape, D. / McCulloch, R. / Kaiser, M. / Barrett, M.P. / Jiricek, J. / Diagana, T.T. / Mottram, J.C. / Rao, S.P.S.
History
DepositionAug 7, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 17, 2020Provider: repository / Type: Initial release
Revision 1.1Jul 29, 2020Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed ..._citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Oct 7, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3Oct 11, 2023Group: 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
Revision 1.4Oct 9, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Protein kinase, putative
B: Protein kinase, putative
C: Protein kinase, putative
D: Protein kinase, putative
E: Protein kinase, putative
F: Protein kinase, putative
G: Protein kinase, putative
H: Protein kinase, putative
I: Protein kinase, putative
J: Protein kinase, putative
K: Protein kinase, putative
L: Protein kinase, putative
M: Protein kinase, putative
N: Protein kinase, putative
O: Protein kinase, putative
P: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)668,67965
Polymers657,91516
Non-polymers10,76449
Water9,206511
1
A: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,6903
Polymers41,1201
Non-polymers5712
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,8825
Polymers41,1201
Non-polymers7634
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,8825
Polymers41,1201
Non-polymers7634
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,6903
Polymers41,1201
Non-polymers5712
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,8825
Polymers41,1201
Non-polymers7634
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,8825
Polymers41,1201
Non-polymers7634
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,6903
Polymers41,1201
Non-polymers5712
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,7864
Polymers41,1201
Non-polymers6673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
I: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,8825
Polymers41,1201
Non-polymers7634
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
J: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,8825
Polymers41,1201
Non-polymers7634
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
K: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,7864
Polymers41,1201
Non-polymers6673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
L: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,7864
Polymers41,1201
Non-polymers6673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
13
M: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,6903
Polymers41,1201
Non-polymers5712
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
14
N: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,6903
Polymers41,1201
Non-polymers5712
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
15
O: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,7864
Polymers41,1201
Non-polymers6673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
16
P: Protein kinase, putative
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,7864
Polymers41,1201
Non-polymers6673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)147.150, 147.150, 264.800
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number144
Space group name H-MP31
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails (eV)
11(chain A and resid 127 through 498)
21(chain B and resid 127 through 498)
31(chain C and resid 127 through 500)
41(chain D and resid 127 through 500)
51(chain E and resid 127 through 498)
61(chain F and resid 127 through 498)
71(chain G and resid 127 through 500)
81(chain H and resid 127 through 498)
91(chain I and resid 127 through 498)
101(chain J and resid 127 through 498)
111(chain K and resid 127 through 499)
121(chain L and resid 127 through 499)
131(chain M and resid 127 through 500)
141(chain N and resid 127 through 500)
151(chain O and resid 127 through 498)
161(chain P and resid 127 through 498)

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and resid 127 through 498)A127 - 498
211(chain B and resid 127 through 498)B127 - 498
311(chain C and resid 127 through 500)C127 - 500
411(chain D and resid 127 through 500)D127 - 500
511(chain E and resid 127 through 498)E127 - 498
611(chain F and resid 127 through 498)F127 - 498
711(chain G and resid 127 through 500)G127 - 500
811(chain H and resid 127 through 498)H127 - 498
911(chain I and resid 127 through 498)I127 - 498
1011(chain J and resid 127 through 498)J127 - 498
1111(chain K and resid 127 through 499)K127 - 499
1211(chain L and resid 127 through 499)L127 - 499
1311(chain M and resid 127 through 500)M127 - 500
1411(chain N and resid 127 through 500)N127 - 500
1511(chain O and resid 127 through 498)O127 - 498
1611(chain P and resid 127 through 498)P127 - 498

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Components

#1: Protein
Protein kinase, putative


Mass: 41119.680 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Trypanosoma brucei brucei (strain 927/4 GUTat10.1) (eukaryote)
Strain: 927/4 GUTat10.1 / Gene: Tb11.01.4230 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q382U0, Transferases; Transferring phosphorus-containing groups; Phosphotransferases with an alcohol group as acceptor
#2: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 33 / Source method: obtained synthetically / Formula: SO4
#3: Chemical
ChemComp-5XH / ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide


Mass: 474.598 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C27H34N6O2 / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 511 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
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: 2.52 Å3/Da / Density % sol: 51.11 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 0.1M Hepes pH 7.5, 1.6M Ammonium Sulfate, 2% w/v Peg 1000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 29, 2019
RadiationMonochromator: Double-crystal, Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.6→47.39 Å / Num. obs: 194729 / % possible obs: 98.7 % / Redundancy: 5.1 % / CC1/2: 0.99 / Rmerge(I) obs: 0.241 / Rpim(I) all: 0.119 / Rrim(I) all: 0.269 / Net I/σ(I): 5.5 / Num. measured all: 990145
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.6-2.644.91.6114778097430.4530.8141.807199.5
14.24-47.395.20.075567010820.9990.0370.08410.589.3

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Processing

Software
NameVersionClassification
Aimless0.7.4data scaling
PHENIX1.15.2_3472refinement
PDB_EXTRACT3.25data extraction
xia2data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6FT8

6ft8


Resolution: 2.6→47.389 Å / SU ML: 0.46 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 35.83
RfactorNum. reflection% reflection
Rfree0.3128 9696 5.06 %
Rwork0.2659 --
obs0.2683 194422 98.58 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 147.26 Å2 / Biso mean: 53.6949 Å2 / Biso min: 11.8 Å2
Refinement stepCycle: final / Resolution: 2.6→47.389 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms44352 0 725 511 45588
Biso mean--46.85 38.58 -
Num. residues----5424
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A16720X-RAY DIFFRACTION5.089TORSIONAL
12B16720X-RAY DIFFRACTION5.089TORSIONAL
13C16720X-RAY DIFFRACTION5.089TORSIONAL
14D16720X-RAY DIFFRACTION5.089TORSIONAL
15E16720X-RAY DIFFRACTION5.089TORSIONAL
16F16720X-RAY DIFFRACTION5.089TORSIONAL
17G16720X-RAY DIFFRACTION5.089TORSIONAL
18H16720X-RAY DIFFRACTION5.089TORSIONAL
19I16720X-RAY DIFFRACTION5.089TORSIONAL
110J16720X-RAY DIFFRACTION5.089TORSIONAL
111K16720X-RAY DIFFRACTION5.089TORSIONAL
112L16720X-RAY DIFFRACTION5.089TORSIONAL
113M16720X-RAY DIFFRACTION5.089TORSIONAL
114N16720X-RAY DIFFRACTION5.089TORSIONAL
115O16720X-RAY DIFFRACTION5.089TORSIONAL
116P16720X-RAY DIFFRACTION5.089TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.6-2.62960.40823780.36026240100
2.6296-2.66050.36753640.3554610799
2.6605-2.6930.36523230.3508622399
2.693-2.72710.44473370.3428617899
2.7271-2.76290.31993070.327622999
2.7629-2.80080.42662790.327624099
2.8008-2.84080.33052860.3188618599
2.8408-2.88320.34933240.3184626399
2.8832-2.92820.35313760.3132615099
2.9282-2.97620.38173900.2948610899
2.9762-3.02750.36433860.3024612599
3.0275-3.08260.36033060.2957625599
3.0826-3.14190.35693040.2962623499
3.1419-3.2060.33543120.283615999
3.206-3.27570.32313560.2654618899
3.2757-3.35190.37012940.276618799
3.3519-3.43570.28943040.2749614598
3.4357-3.52850.29623110.2574613998
3.5285-3.63230.30433250.2848587994
3.6323-3.74950.37133270.3355616498
3.7495-3.88350.31983150.2617611698
3.8835-4.03890.33360.2426599897
4.0389-4.22260.26093340.2033618599
4.2226-4.4450.2193200.1911623999
4.445-4.72330.20553080.1978616099
4.7233-5.08760.2713660.2213614199
5.0876-5.59890.30823630.2602616299
5.5989-6.40730.33552720.2678626399
6.4073-8.06610.27233190.2292620199
8.0661-47.3890.33313160.2514572192
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.9191-0.18950.24870.05610.17860.32080.07360.0211-0.1266-0.0469-0.04550.07540.00250.0975-0.00050.2068-0.03260.09760.27890.00150.36517.897-26.86328.2899
20.43040.1683-0.18570.5858-0.03781.11250.00350.1326-0.02610.0442-0.0580.147-0.0505-0.0369-00.1796-0.00550.00370.2434-0.04140.15920.9542-3.625720.5692
31.1331-0.00570.33850.1120.08190.10510.0137-0.15-0.0837-0.14590.01170.021-0.02090.06270.00030.1556-0.0140.04240.2630.0180.2713-18.9317-90.501528.2575
40.44690.3578-0.1280.1537-0.12661.01110.02140.02690.04410.0705-0.03130.1002-0.0082-0.04080.00040.2245-0.0142-0.01510.2414-0.00430.2056-15.8649-67.317520.6293
51.34560.1932-0.03980.3044-0.13640.3128-0.0532-0.01990.1742-0.099-0.0417-0.0381-0.0502-0.00740.0010.19730.0002-0.01450.2406-0.04130.2829-52.8832-76.14928.4598
60.48180.4734-0.17730.19910.33361.39440.00250.14040.05490.0316-0.0296-0.03290.0614-0.0964-0.00040.2486-0.00260.05590.3294-0.01580.2626-56.3508-99.268220.9443
71.19560.2882-0.3550.57340.03830.058-0.04040.01070.2715-0.0335-0.0350.04210.0305-0.1026-0.00130.2231-0.00040.01450.2237-0.03540.3896-16.051-12.414328.449
80.57570.4695-0.48220.61830.19931.2936-0.01190.03780.0712-0.12480.01940.00720.0257-0.2331-00.3016-0.02260.04320.2722-0.03050.2411-19.4399-35.550620.9311
90.9840.2658-0.49450.14180.03390.17170.0021-0.17220.1989-0.1309-0.0031-0.0848-0.0417-0.0324-0.00210.1988-0.0122-0.04860.296-0.0170.331118.9279-79.40528.2218
100.90150.16590.32010.12710.03991.28930.08590.0492-0.04710.0524-0.0752-0.06880.02640.00770.00010.212-0.03090.0110.22780.00440.211415.8669-102.682920.5932
110.83220.1194-0.3330.2652-0.15740.35980.0265-0.09950.15-0.0794-0.0694-0.0688-0.0257-0.02210.00030.246-0.0333-0.09850.29770.00260.375955.7194-15.717128.2827
121.04880.12470.62220.3775-0.03091.40880.04060.09120.0230.0772-0.0715-0.11040.01790.0949-0.00210.104-0.01990.0030.1650.03250.112852.6329-38.913220.5355
130.41290.13580.37920.14970.18230.3689-0.1759-0.15330.4106-0.0871-0.0687-0.25580.26760.0067-0.09170.2785-0.05160.08930.01730.06390.46650.2324-55.393860.1938
14-0.00760.0201-0.00270.045-0.08040.18010.0594-0.1434-0.39420.27530.3632-0.117-0.17090.06630.04740.4110.0524-0.08060.50910.00770.6122.4677-70.96967.1128
150.1058-0.10780.12950.1708-0.15550.127-0.159-0.10220.2881-0.2635-0.121-0.0956-0.1267-0.4661-0.00030.40660.0124-0.01020.42370.05060.45271.3503-66.463259.4014
160.00670.0229-0.07660.1607-0.17650.1555-0.15030.06030.19490.15280.0484-0.125-0.1092-0.0568-00.30690.01630.01590.2665-0.02630.3119-18.856-69.399258.5292
170.1436-0.31620.22770.6527-0.34641.0559-0.05010.1228-0.27080.0754-0.08710.2789-0.31550.0956-0.32960.411-0.0033-0.00440.3167-0.05740.4266-18.3048-66.924158.5358
18-0.15190.0286-0.10550.484-0.02760.4378-0.02850.02890.83070.3442-0.0824-0.1435-0.2380.453-0.01020.37510.08950.04740.2636-0.1716-0.0283-18.624-77.198675.7408
190.40920.0762-0.36620.1439-0.0430.32910.5013-0.07840.13510.2708-0.14080.5731-0.3126-0.06171.14090.37420.02710.47630.4502-0.1869-0.1496-31.9798-74.413883.2084
200.49190.1346-0.42160.60430.29830.569-0.14470.0547-0.18980.16630.0502-0.08780.22610.0388-00.3858-0.01770.05780.2381-0.00110.2999-21.9296-84.164459.1048
210.5966-0.4237-0.14351.0140.3208-0.06060.0125-0.06210.16380.1096-0.1929-0.07650.07930.0915-0.00090.247-0.02320.08240.17070.03820.405834.08871.117261.3169
220.13080.1646-0.25940.97610.38321.2998-0.0253-0.0626-0.02380.16240.0209-0.11230.13740.06800.4063-0.02610.05250.332-0.02530.286415.723-13.391668.7922
230.070.03050.0090.6483-0.10150.03360.1041-0.57150.3906-0.059-0.1146-0.0230.6956-0.15540.31520.26930.14830.0355-0.4390.27740.420471.6521-58.74760.0933
240.2494-0.33150.10460.34960.01630.3263-0.29120.1520.12110.35750.0802-0.03370.07240.0555-0.0020.24870.0525-0.13540.20480.03160.274467.513-69.646962.1674
250.0333-0.01670.22410.7185-0.43570.9576-0.0711-0.02960.0739-0.00420.05760.0286-0.0772-0.0485-0.00040.22050.0106-0.010.1898-0.01570.164650.4061-80.105769.2212
261.4019-0.41480.26821.1378-0.17660.68470.1209-0.19880.1734-0.6059-0.1338-0.52540.4560.14250.40280.3450.08080.10530.10130.10240.3972-38.8664.899660.1507
270.090.0532-0.00970.01090.02280.0028-0.2094-0.2072-0.2474-0.10240.2255-0.0105-0.04320.0588-0.00020.39090.06070.00050.38040.03810.2732-36.3587-10.178967.5752
280.0896-0.19080.32860.6156-0.26740.3846-0.01910.09210.1049-0.0698-0.06690.06820.0620.0432-0.00310.3647-0.0126-0.05050.25160.03440.2928-49.1494-7.747259.1577
290.0461-0.1336-0.07110.17120.18930.2993-0.0969-0.05970.10320.0503-0.2754-0.0015-0.38850.0969-0.03990.3110.0451-0.06330.1529-0.07230.2385-56.8544-6.904659.1284
300.33470.0058-0.45980.6586-0.21151.1069-0.07510.04330.0562-0.02830.10910.06450.05730.01230.00090.2687-0.02490.00850.23120.00140.2587-60.834-17.80271.8739
310.4662-0.48350.22910.8295-0.52940.18940.0198-0.0167-0.1624-0.14270.00470.1027-0.05150.05430.00030.28090.03980.0110.2354-0.04260.2577-32.1433-40.458761.5357
32-0.2103-0.12460.26640.52060.19541.3935-0.1352-0.0144-0.0415-0.05110.134-0.10850.00190.0201-0.00040.21290.00450.01460.13030.00660.174-13.5657-26.143669.1476
331.1131.06590.26322.00440.44480.44590.18940.06630.69030.8878-0.38280.42820.080.2255-0.082-0.13410.1144-0.23280.33350.140.448713.1582-9.8234-28.1431
340.58710.1817-0.0870.01040.32770.2723-0.097-0.08840.0363-0.0325-0.01560.14040.02140.0635-0.010.17690.0197-0.05050.2268-0.06190.231819.0885-25.0731-27.7484
350.178-0.30270.2350.6742-0.3591.25790.0118-0.1120.00720.0082-0.02530.06540.0262-0.04420.00010.2181-0.00010.00230.2872-0.0120.213821.9324-40.3292-16.1684
361.12220.1089-0.03210.17320.61450.5197-0.04410.0184-0.10110.0429-0.034-0.02020.0181-0.0403-0.00250.2089-0.021-0.00480.28470.050.317152.6695-88.184229.5333
370.32740.12050.19710.7053-0.59231.35230.07110.1601-0.0522-0.0688-0.00110.0287-0.02180.20090.00260.2354-0.0163-0.05310.38310.02310.196657.4544-69.186918.063
381.01390.33460.07110.48630.2530.2574-0.1114-0.0135-0.0914-0.0926-0.006-0.0837-0.0358-0.0035-0.00050.2743-0.0175-0.00550.28120.04910.3798-57.5927-24.588629.4027
390.1849-0.04920.17020.0361-0.08680.1870.02570.1744-0.4617-0.3041-0.12130.07360.235-0.1956-0.00010.3380.02030.0190.2997-0.00360.3958-51.8087-17.111925.3195
400.17830.52170.25370.7686-0.96421.24140.00060.0646-0.0068-0.21960.144-0.06020.17780.2850.13560.3118-0.0469-0.07580.27330.04890.198-53.4989-3.789417.1486
410.1883-0.39060.271.3492-0.25720.3981-0.11870.0145-0.1533-0.00410.01470.2367-0.0634-0.11870.00020.26310.0004-0.05860.24-0.01780.399939.5121-43.672361.3458
42-0.05280.46690.15480.9208-0.58431.52550.059-0.10380.02370.1115-0.07810.1079-0.1054-0.029-0.00050.3933-0.0217-0.06420.30220.02370.299957.8594-29.170168.7852
431.57050.1928-0.960.599-0.14980.5850.0281-0.0947-0.35370.079-0.12980.1283-0.335-0.1083-0.1690.31940.0197-0.04840.1578-0.07330.3655-0.0848-114.695760.2221
44-0.00610.0084-0.01650.2987-0.31340.31540.0686-0.13550.26610.70140.30560.2227-0.1989-0.02540.00310.43070.07550.06530.5917-0.03990.5477-2.199-98.955466.9517
450.1004-0.2447-0.25410.3480.32730.12170.02410.162-0.17430.1072-0.14130.00780.01360.0307-0.00360.3137-0.0275-0.00190.26490.02120.362110.3886-101.802958.8979
460.5753-0.6485-0.58520.69770.41841.4248-0.32510.1680.11250.12-0.163-0.24410.3011-0.0444-0.40790.3308-0.01090.01320.2440.05630.332218.3142-103.090358.5425
470.3232-0.20150.06710.6050.18470.9830.0699-0.088-0.11140.17660.0631-0.02660.007-0.09590.00070.34630.0048-0.07020.31120.02560.205622.1721-92.040975.3051
481.7652-0.4741-0.47650.6091-0.00780.5374-0.5845-0.4987-0.2740.32880.36770.22910.11650.0371-0.13730.41990.0235-0.0410.3866-0.02520.252619.6386-8652.6665
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 127 through 227 )A127 - 227
2X-RAY DIFFRACTION2chain 'A' and (resid 228 through 465 )A228 - 465
3X-RAY DIFFRACTION3chain 'B' and (resid 127 through 227 )B127 - 227
4X-RAY DIFFRACTION4chain 'B' and (resid 228 through 465 )B228 - 465
5X-RAY DIFFRACTION5chain 'C' and (resid 127 through 227 )C127 - 227
6X-RAY DIFFRACTION6chain 'C' and (resid 228 through 465 )C228 - 465
7X-RAY DIFFRACTION7chain 'D' and (resid 127 through 227 )D127 - 227
8X-RAY DIFFRACTION8chain 'D' and (resid 228 through 465 )D228 - 465
9X-RAY DIFFRACTION9chain 'E' and (resid 127 through 227 )E127 - 227
10X-RAY DIFFRACTION10chain 'E' and (resid 228 through 465 )E228 - 465
11X-RAY DIFFRACTION11chain 'F' and (resid 127 through 227 )F127 - 227
12X-RAY DIFFRACTION12chain 'F' and (resid 228 through 465 )F228 - 465
13X-RAY DIFFRACTION13chain 'G' and (resid 127 through 163 )G127 - 163
14X-RAY DIFFRACTION14chain 'G' and (resid 164 through 183 )G164 - 183
15X-RAY DIFFRACTION15chain 'G' and (resid 184 through 209 )G184 - 209
16X-RAY DIFFRACTION16chain 'G' and (resid 210 through 247 )G210 - 247
17X-RAY DIFFRACTION17chain 'G' and (resid 248 through 278 )G248 - 278
18X-RAY DIFFRACTION18chain 'G' and (resid 279 through 378 )G279 - 378
19X-RAY DIFFRACTION19chain 'G' and (resid 379 through 409 )G379 - 409
20X-RAY DIFFRACTION20chain 'G' and (resid 410 through 465 )G410 - 465
21X-RAY DIFFRACTION21chain 'H' and (resid 127 through 227 )H127 - 227
22X-RAY DIFFRACTION22chain 'H' and (resid 228 through 465 )H228 - 465
23X-RAY DIFFRACTION23chain 'I' and (resid 127 through 163 )I127 - 163
24X-RAY DIFFRACTION24chain 'I' and (resid 164 through 227 )I164 - 227
25X-RAY DIFFRACTION25chain 'I' and (resid 228 through 465 )I228 - 465
26X-RAY DIFFRACTION26chain 'J' and (resid 127 through 163 )J127 - 163
27X-RAY DIFFRACTION27chain 'J' and (resid 164 through 183 )J164 - 183
28X-RAY DIFFRACTION28chain 'J' and (resid 184 through 247 )J184 - 247
29X-RAY DIFFRACTION29chain 'J' and (resid 248 through 276 )J248 - 276
30X-RAY DIFFRACTION30chain 'J' and (resid 277 through 465 )J277 - 465
31X-RAY DIFFRACTION31chain 'K' and (resid 127 through 227 )K127 - 227
32X-RAY DIFFRACTION32chain 'K' and (resid 228 through 465 )K228 - 465
33X-RAY DIFFRACTION33chain 'L' and (resid 127 through 163 )L127 - 163
34X-RAY DIFFRACTION34chain 'L' and (resid 164 through 278 )L164 - 278
35X-RAY DIFFRACTION35chain 'L' and (resid 279 through 465 )L279 - 465
36X-RAY DIFFRACTION36chain 'M' and (resid 127 through 278 )M127 - 278
37X-RAY DIFFRACTION37chain 'M' and (resid 279 through 465 )M279 - 465
38X-RAY DIFFRACTION38chain 'N' and (resid 127 through 276 )N127 - 276
39X-RAY DIFFRACTION39chain 'N' and (resid 277 through 302 )N277 - 302
40X-RAY DIFFRACTION40chain 'N' and (resid 303 through 465 )N303 - 465
41X-RAY DIFFRACTION41chain 'O' and (resid 127 through 227 )O127 - 227
42X-RAY DIFFRACTION42chain 'O' and (resid 228 through 465 )O228 - 465
43X-RAY DIFFRACTION43chain 'P' and (resid 127 through 163 )P127 - 163
44X-RAY DIFFRACTION44chain 'P' and (resid 164 through 183 )P164 - 183
45X-RAY DIFFRACTION45chain 'P' and (resid 184 through 247 )P184 - 247
46X-RAY DIFFRACTION46chain 'P' and (resid 248 through 278 )P248 - 278
47X-RAY DIFFRACTION47chain 'P' and (resid 279 through 436 )P279 - 436
48X-RAY DIFFRACTION48chain 'P' and (resid 437 through 465 )P437 - 465

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