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- PDB-5o7a: Quinolin-6-yloxyacetamides are microtubule destabilizing agents t... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5o7a
TitleQuinolin-6-yloxyacetamides are microtubule destabilizing agents that bind to the colchicine site of tubulin
Components
  • Stathmin-4
  • Tubulin alpha-1B chain
  • Tubulin beta-2B chain
  • Uncharacterized protein
KeywordsMOTOR PROTEIN / Microtubules / Tubulin / Colchicine / Quinolin-6-yloxyacetamides
Function / homology
Function and homology information


tubulin-tyrosine ligase activity / positive regulation of axon guidance / microtubule depolymerization / regulation of microtubule polymerization or depolymerization / microtubule-based process / cytoplasmic microtubule / tubulin binding / cellular response to interleukin-4 / spindle microtubule / protein modification process ...tubulin-tyrosine ligase activity / positive regulation of axon guidance / microtubule depolymerization / regulation of microtubule polymerization or depolymerization / microtubule-based process / cytoplasmic microtubule / tubulin binding / cellular response to interleukin-4 / spindle microtubule / protein modification process / structural constituent of cytoskeleton / microtubule cytoskeleton organization / neuron migration / neuron projection development / mitotic cell cycle / double-stranded RNA binding / microtubule cytoskeleton / growth cone / Hydrolases; Acting on acid anhydrides; Acting on GTP to facilitate cellular and subcellular movement / microtubule / neuron projection / cilium / protein heterodimerization activity / nucleotide binding / GTPase activity / ubiquitin protein ligase binding / GTP binding / Golgi apparatus / metal ion binding / cytosol / cytoplasm
Similarity search - Function
Methane Monooxygenase Hydroxylase; Chain G, domain 1 - #30 / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / Rossmann fold - #11480 / Tubulin-tyrosine ligase/Tubulin polyglutamylase / Tubulin-tyrosine ligase family / TTL domain profile. / Helix hairpin bin / Stathmin family / Stathmin, conserved site / Stathmin superfamily ...Methane Monooxygenase Hydroxylase; Chain G, domain 1 - #30 / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / Rossmann fold - #11480 / Tubulin-tyrosine ligase/Tubulin polyglutamylase / Tubulin-tyrosine ligase family / TTL domain profile. / Helix hairpin bin / Stathmin family / Stathmin, conserved site / Stathmin superfamily / Stathmin family / Stathmin family signature 1. / Stathmin family signature 2. / Stathmin-like (SLD) domain profile. / Tubulin/FtsZ, C-terminal domain / Tubulin/FtsZ, GTPase domain / ATP-grasp fold, B domain / D-amino Acid Aminotransferase; Chain A, domain 1 / 60s Ribosomal Protein L30; Chain: A; / Tubulin-beta mRNA autoregulation signal. / Alpha tubulin / Beta tubulin, autoregulation binding site / Beta tubulin / Tubulin / Tubulin, C-terminal / Tubulin C-terminal domain / Tubulin, conserved site / Tubulin subunits alpha, beta, and gamma signature. / Tubulin/FtsZ family, C-terminal domain / Tubulin/FtsZ-like, C-terminal domain / Tubulin/FtsZ, C-terminal / Tubulin/FtsZ, 2-layer sandwich domain / Tubulin/FtsZ family, GTPase domain / Tubulin/FtsZ family, GTPase domain / Tubulin/FtsZ, GTPase domain / Tubulin/FtsZ, GTPase domain superfamily / Helix non-globular / Special / Helix Hairpins / Rossmann fold / 2-Layer Sandwich / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Chem-9N5 / PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER / GUANOSINE-5'-DIPHOSPHATE / GUANOSINE-5'-TRIPHOSPHATE / Tubulin tyrosine ligase / Stathmin-4 / Tubulin alpha-1B chain / Tubulin beta-2B chain
Similarity search - Component
Biological speciesRattus norvegicus (Norway rat)
Gallus gallus (chicken)
Bos taurus (domestic cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.495 Å
AuthorsSharma, A. / Olieric, N. / Steinmetz, M.O.
CitationJournal: Int J Mol Sci / Year: 2017
Title: Quinolin-6-Yloxyacetamides Are Microtubule Destabilizing Agents That Bind to the Colchicine Site of Tubulin.
Authors: Sharma, A. / Saez-Calvo, G. / Olieric, N. / de Asis Balaguer, F. / Barasoain, I. / Lamberth, C. / Diaz, J.F. / Steinmetz, M.O.
History
DepositionJun 8, 2017Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 5, 2017Provider: repository / Type: Initial release
Revision 1.1May 8, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Tubulin alpha-1B chain
B: Tubulin beta-2B chain
C: Tubulin alpha-1B chain
D: Tubulin beta-2B chain
E: Stathmin-4
F: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)264,87717
Polymers261,6316
Non-polymers3,24611
Water2,378132
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)104.907, 157.474, 180.678
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Protein , 4 types, 6 molecules ACBDEF

#1: Protein Tubulin alpha-1B chain / Alpha-tubulin ubiquitous / Tubulin K-alpha-1 / Tubulin alpha-ubiquitous chain


Mass: 50204.445 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P81947
#2: Protein Tubulin beta-2B chain


Mass: 49999.887 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: Q6B856
#3: Protein Stathmin-4 / Stathmin-like protein B3 / RB3


Mass: 16844.162 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rattus norvegicus (Norway rat) / Gene: Stmn4 / Production host: Escherichia coli (E. coli) / References: UniProt: P63043
#4: Protein Uncharacterized protein


Mass: 44378.496 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Gallus gallus (chicken) / Gene: TTL / Production host: Escherichia coli (E. coli) / References: UniProt: E1BQ43

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Non-polymers , 6 types, 143 molecules

#5: Chemical ChemComp-GTP / GUANOSINE-5'-TRIPHOSPHATE


Mass: 523.180 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H16N5O14P3 / Comment: GTP, energy-carrying molecule*YM
#6: Chemical ChemComp-GDP / GUANOSINE-5'-DIPHOSPHATE


Type: RNA linking / Mass: 443.201 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H15N5O11P2 / Comment: GDP, energy-carrying molecule*YM
#7: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#8: Chemical ChemComp-9N5 / (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide


Mass: 355.388 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C19H21N3O4
#9: Chemical ChemComp-ACP / PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER / ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE


Mass: 505.208 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C11H18N5O12P3 / Comment: AMP-PCP, energy-carrying molecule analogue*YM
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 132 / 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: 2.85 Å3/Da / Density % sol: 56.87 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.7
Details: 10% PEG 4000, 20% glycerol, 30 mM CaCl2, 30 mM MgCl2, 0.1 M MES/imidazole, pH 6.7, 1 mM AMPPCP, 10 mM DTT, 0.1 mM GDP

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Feb 24, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.495→47.98 Å / Num. all: 9893 / Num. obs: 104223 / % possible obs: 100 % / Redundancy: 13.4 % / Rmerge(I) obs: 0.2069 / Net I/σ(I): 13.94
Reflection shellResolution: 2.495→2.584 Å / Rmerge(I) obs: 3.31 / CC1/2: 0.231

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Processing

Software
NameVersionClassification
PHENIX(dev_2420: ???)refinement
XDSdata reduction
XSCALEdata scaling
PHENIXphasing
RefinementResolution: 2.495→47.979 Å / SU ML: 0.41 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 29.34
RfactorNum. reflection% reflection
Rfree0.2559 1999 1.92 %
Rwork0.2042 --
obs0.2051 104115 99.55 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.495→47.979 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16535 0 207 132 16874
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00917236
X-RAY DIFFRACTIONf_angle_d1.0623404
X-RAY DIFFRACTIONf_dihedral_angle_d22.2366345
X-RAY DIFFRACTIONf_chiral_restr0.0562563
X-RAY DIFFRACTIONf_plane_restr0.0063025
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.4949-2.55730.37711330.36116791X-RAY DIFFRACTION94
2.5573-2.62640.35651420.32817247X-RAY DIFFRACTION100
2.6264-2.70370.36631420.31217243X-RAY DIFFRACTION100
2.7037-2.7910.33771420.29837248X-RAY DIFFRACTION100
2.791-2.89070.34021410.28797244X-RAY DIFFRACTION100
2.8907-3.00640.33281440.27017299X-RAY DIFFRACTION100
3.0064-3.14320.34051420.24837238X-RAY DIFFRACTION100
3.1432-3.30890.34681420.23657306X-RAY DIFFRACTION100
3.3089-3.51620.27531430.21627300X-RAY DIFFRACTION100
3.5162-3.78750.22791440.19147328X-RAY DIFFRACTION100
3.7875-4.16850.21741440.16457345X-RAY DIFFRACTION100
4.1685-4.77120.18711440.14377403X-RAY DIFFRACTION100
4.7712-6.00940.2181460.17867427X-RAY DIFFRACTION100
6.0094-47.98750.22991500.18347697X-RAY DIFFRACTION100
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)
12.771-0.3328-0.66643.9906-0.55711.92470.00260.12070.3542-0.26260.2457-0.3592-0.79850.3094-0.28560.7677-0.10780.15540.6098-0.15310.574628.711395.882852.6382
20.61270.26981.17162.82460.92073.8688-0.12270.25830.1003-0.55880.4801-0.5739-0.84130.4754-0.37540.6118-0.17250.21140.7101-0.23390.65335.261383.598345.7821
31.98320.7811-0.49426.62550.76121.98830.08340.1160.00860.25510.2701-0.673-0.01750.4855-0.35290.4136-0.00130.01790.5623-0.2050.490832.927477.091758.2257
44.2752-1.00632.06443.6740.07715.23930.05090.1242-0.18480.13190.09670.0631-0.19450.1736-0.13290.42210.00010.10140.438-0.11780.412720.952484.151364.9232
50.83890.93251.43672.3393-0.23488.20090.1105-0.35990.23520.3270.02350.5636-0.3908-0.5605-0.16250.5162-0.0140.16070.5229-0.12990.61639.2984.222971.7419
61.1762-0.8812-0.11654.80741.66023.3696-0.0948-0.26060.02660.88230.22840.0490.1790.28-0.09950.4469-0.02930.02230.5123-0.09650.481822.990876.73569.9368
77.7505-2.5707-1.96472.8352-2.41875.2793-0.1223-0.39031.34890.07840.34930.7279-1.02110.438-0.23680.4987-0.00260.09240.3861-0.04350.608523.307267.889625.9502
86.2578-3.2584-3.33989.06782.12493.85290.05980.60540.4157-0.593-0.17310.8908-0.5673-0.43480.12220.42960.0527-0.03840.5296-0.01290.602612.01263.153520.6187
98.7359-1.7465-3.00533.54423.22623.20760.21770.14341.4834-0.54740.07810.278-1.7429-0.3354-0.49290.86590.09130.05110.4904-0.01470.70499.716479.788721.3794
103.8039-5.01670.13717.96032.44135.51060.4471-0.48261.31080.13050.2107-0.7607-1.09810.596-0.63010.7134-0.11530.09370.5585-0.03620.736318.032277.028626.3367
112.18341.09182.12393.67444.00028.2653-0.4208-0.13011.3939-1.29620.366-0.8635-2.1003-0.66370.13680.85560.14770.12160.54430.03970.767320.352776.143617.6957
123.9275-3.964-2.06934.20042.85944.44940.45071.26690.2886-1.3683-0.53020.0204-0.8704-0.83470.06560.76740.0305-0.05230.66110.00090.596116.98562.477310.9623
133.9521-0.5186-1.59754.53522.97644.23480.1350.53550.2334-0.57090.1727-0.4929-0.67240.2592-0.32060.4455-0.03530.02250.538-0.03340.407927.59657.952518.1214
141.3631-0.38511.61894.98884.25516.5513-0.0460.1607-0.2537-0.28980.6223-0.9368-0.33510.8722-0.51250.3469-0.0310.09490.583-0.08770.638330.584454.342223.5762
154.97560.2048-1.29752.6691-0.43031.5445-0.4890.1127-0.0857-0.53870.29680.1606-0.23140.010.19210.43930.07260.04160.5257-0.09620.376319.898352.862427.2901
160.0972-0.6392-0.9863.79116.12139.9567-0.12550.29910.24390.68940.4339-0.51490.55471.1087-0.50190.3620.0983-0.01060.4551-0.03580.526723.923143.736627.3119
173.9356-2.10132.72451.4569-0.80045.45090.0534-1.1012-0.02950.3457-0.24560.63580.2566-1.08950.26110.41660.02420.04880.6383-0.21480.5578.918850.647730.1931
182.5355-2.8007-0.85083.17161.18057.6952-0.02730.01280.0933-0.2179-0.40410.8394-0.0857-1.59120.40670.36760.0835-0.04580.6229-0.12820.5933.29455.70324.814
194.4417-1.31811.99843.24440.52124.66150.0844-0.0130.3826-0.0417-0.1216-0.169-0.33680.12790.03330.3424-0.00530.090.4159-0.11030.401617.538962.754538.6254
207.7013-6.59977.25845.7785-6.45847.32160.66030.1890.4038-0.3476-0.00351.2448-0.5402-2.1077-0.27070.88520.08810.00311.036-0.11160.9603-9.89465.331134.4131
214.26164.63454.44325.05294.82274.6405-0.3680.966-0.8292-0.6064-0.29771.11370.4141-1.27350.64890.58930.05490.00710.9366-0.21510.7321-1.890660.889842.4452
224.74474.16744.25284.92213.32923.93091.34380.221-0.6657-0.63430.7796-1.2926-0.3343-0.2214-1.80170.6657-0.00240.0930.7522-0.26260.91291.440752.932140.0451
237.6257-5.89968.3624.6225-6.62659.62071.0786-0.72830.38481.0845-2.17670.52110.04151.25030.85290.4692-0.08810.13670.7405-0.22680.60227.471349.012936.7931
246.09025.74843.85037.59924.1272.57510.9815-1.22250.42451.2277-1.19380.65230.7277-1.53910.20680.7292-0.10390.10080.7222-0.13110.512310.753849.233446.7638
253.71673.1672-0.37095.3822-2.93342.5807-0.18780.55110.47520.11340.18020.3732-0.2987-0.6809-0.07270.47280.2305-0.04550.6901-0.15080.61274.410169.15440.7079
263.4656-3.9836-2.68396.55485.52515.1054-1.1115-1.2506-0.16741.2250.46960.8674-0.3064-0.07170.67450.89250.12550.10990.9815-0.2040.80272.075364.534651.3533
279.89384.30238.08563.92013.41786.80940.7158-0.95820.33980.1142-0.580.2480.52-0.6792-0.0760.62370.02650.08190.6921-0.10990.603512.970854.04153.4838
283.24420.38293.00344.6116-0.89463.20560.44990.8401-0.4944-0.95320.35470.6220.12180.3722-0.24040.57930.0834-0.00780.5761-0.11440.50137.060670.368140.0832
296.9772-4.23765.1774.0472-4.94456.0032-0.18860.35450.10970.0332-0.00330.2458-0.0832-0.48950.3350.44770.0593-0.05070.6587-0.17360.6044.795263.387635.931
302.4587-3.1285-2.93276.23627.31968.7134-0.5214-0.2774-0.24191.2289-0.17731.86131.1469-0.02290.57270.5537-0.04190.10970.4081-0.03650.53717.19536.602632.4429
319.06563.2514-3.53748.0726-0.56256.7956-0.3258-0.09020.00380.49980.4269-0.88560.33960.69710.01310.3780.0899-0.02160.4357-0.16540.494927.244834.15517.4081
325.93-3.8316-4.18437.32395.91269.3616-0.6137-0.5073-0.73631.4638-0.03730.35481.16970.90250.6870.6838-0.0901-0.06610.64030.0750.49125.21139.601237.8913
332.9964-1.5548-0.53195.40580.44252.8175-0.01110.2080.3701-0.142-0.10020.1006-0.47420.07860.09260.4767-0.0485-0.00070.47920.02950.428414.592442.4605-13.0916
343.2457-3.2927-0.39733.8098-0.76413.9970.17140.27350.1088-0.99570.0948-0.1971-0.1086-0.1938-0.21140.4171-0.13920.00740.5311-0.01220.453721.549428.4164-20.4533
351.8722-0.45650.3428.31611.7313.1547-0.03310.21320.133-0.46190.1843-0.4496-0.21620.4771-0.16550.3168-0.10740.06620.5315-0.05960.437127.734132.3624-9.5237
362.4865-3.2971-2.06418.7173-0.07863.7326-0.2811-0.031-0.06630.42590.21620.50150.08470.32820.06550.281-0.01960.03050.3249-0.0220.298520.274720.6853-3.539
379.771-0.77594.2995.02670.56053.26160.5672-0.441-1.3531-0.1142-0.24860.71820.8826-0.7727-0.31380.4732-0.08430.02590.5642-0.04280.58541.598820.9605-6.5372
381.6297-0.95740.48742.02130.29121.2001-0.07160.05060.2247-0.07630.07530.1074-0.2584-0.1747-0.00580.3732-0.020.05560.49120.00640.51248.097833.4080.6903
391.5621-1.4722-0.68542.2151.45052.49460.21060.1447-0.28140.0285-0.31780.53810.4104-0.72790.06140.5304-0.20390.0730.6534-0.13280.5566-3.142926.53345.4959
406.9177-5.73882.8065.7906-2.21434.4052-0.3042-0.341-0.02110.37650.15960.3372-0.0984-0.51630.11580.4146-0.10250.00590.511-0.15030.5659-0.77635.727512.227
415.6022-1.08385.72542.164-0.56366.7694-0.2413-0.44160.23070.04690.15980.2156-0.085-0.48460.10880.324-0.050.12720.3652-0.09050.42542.36634.30786.1533
420.6339-1.0844-0.72733.17961.41511.9673-0.21240.045-0.07570.59910.07360.23320.4358-0.02640.21390.4642-0.06090.04480.4183-0.04670.473912.545116.95723.4489
431.7964-1.8376-1.41164.51115.25686.1661-0.03890.0037-0.14240.54960.2389-0.24830.61340.352-0.31750.45140.0271-0.03810.3637-0.04110.433625.371410.9682.1042
445.3846-2.1448-1.4766.391-1.29021.4439-0.19260.7643-0.5765-0.73980.29690.60370.0207-0.5189-0.1690.6538-0.20380.01320.9312-0.07780.375317.06874.8635-40.8764
452.8192-2.08542.43979.57665.66158.98240.29920.38310.9614-1.5766-0.3862-0.0297-0.54520.0970.160.7496-0.076-0.03291.06840.18420.76998.053517.7567-45.6038
462.3086-3.2374-1.70946.81224.68897.85490.00630.56961.0433-0.17590.4804-0.3889-1.13011.2539-0.50490.6939-0.20510.03290.89420.06860.663416.503518.2056-41.8758
472.916-3.6875-0.46327.1947-1.0333.33750.12760.7127-0.2105-1.393-0.096-0.31490.5710.43870.02370.8962-0.23420.17181.2372-0.26810.589326.7426-0.9378-47.9726
484.64990.4284-1.88657.75163.3627.49220.21310.30910.1928-1.94460.3857-1.2765-0.83390.7759-0.61040.8279-0.24050.1491.0679-0.1580.626335.07426.1999-42.5273
493.31780.0395-0.91842.1701-0.64923.0967-0.18030.4591-0.3461-0.37880.244-0.14330.5011-0.1081-0.05740.6809-0.10010.07760.6756-0.22260.486220.871-5.4378-34.1768
504.8444-0.46521.87552.2003-0.02345.0116-0.12140.82380.1185-0.31590.0413-0.0293-0.01580.21280.05230.4547-0.09440.06880.5657-0.07710.390216.02524.7982-24.2057
512.2586-1.0628-2.04644.76643.70084.0659-0.46511.1955-1.0036-0.15740.20480.41510.5248-0.86570.31010.7325-0.25880.04190.9822-0.10660.6615-1.3132-3.6641-23.6915
528.01830.8625-6.23995.5352-0.87054.8570.4312-1.0124-0.15310.13570.4241-0.27390.7572-1.0125-0.99270.7209-0.3450.01040.9482-0.10390.506110.1626-10.7727-25.6129
537.31191.6955-0.87968.1388-5.81478.15820.10090.4595-0.27450.56510.5356-0.16290.9002-1.1181-0.66030.8332-0.04780.0720.5632-0.10960.486811.2199-8.4576-15.1658
548.34492.2785-0.66257.330.01314.1921-0.13311.63561.305-0.3464-0.17660.8567-0.5597-0.25370.10650.5557-0.1429-0.09870.9987-0.01330.69841.78557.7343-25.366
557.5517-4.73673.16963.0142-1.57515.0333-0.4619-0.70070.45020.57020.89630.4614-0.1588-1.3611-0.41380.69170.01020.05690.92280.0010.68780.15441.6741-13.716
568.9214-6.94044.59889.3677-0.02585.6477-0.6241-0.1251-0.31990.97510.3592-0.239-0.639-0.2780.6070.6152-0.09440.05440.5568-0.10430.5113.4888-0.5652-8.48
579.3891-3.66295.87675.8011-3.97834.3224-0.64620.79020.1115-0.23640.93590.5844-0.6119-0.5578-0.14470.5274-0.1563-0.03640.79480.10910.64114.16469.566-26.0854
582.0853-0.59370.35992.4682-0.31143.0177-0.23590.0688-0.2259-0.41220.2171-0.33890.7326-0.1174-0.00410.757-0.19090.16460.5482-0.20630.573915.4548-10.9167-26.8916
597.5162-2.3856-6.81623.92971.62857.4869-0.3522-0.0907-0.8182-0.17530.3846-0.48350.93070.69770.01780.82730.01030.04390.6028-0.23520.742330.6672-17.1162-24.4968
605.9423-4.4357-2.79929.0241.83061.1996-0.0079-0.37390.1282.02840.4194-0.8466-0.00910.509-0.59490.9733-0.1026-0.17180.6696-0.19520.730125.757194.347783.5671
610.4913-0.5357-0.8481.33090.97141.4963-0.164-0.05220.00190.06840.5678-0.33760.26430.8889-0.49340.40670.08420.03390.8216-0.2070.673242.964228.85345.1922
624.3129-0.9918-3.91088.64843.28184.3661-0.53851.0094-1.36770.08610.2316-0.30522.3526-0.4520.50331.3246-0.09910.23920.7711-0.06750.7785.149550.795369.5086
632.1934-0.1119-2.20150.0787-0.12852.8484-0.54010.734-1.5377-0.13450.9440.42321.3375-1.05440.16481.487-0.31740.41170.8352-0.31761.2473-2.294847.415973.1057
648.66493.2737-2.74157.5091-0.03117.9986-0.35870.3571-0.5906-0.01540.3962-0.35551.2971-0.2695-0.01290.77370.0350.07040.5663-0.06520.46948.420857.443868.9397
658.25263.6969-3.28728.2979-1.50157.75-0.3386-0.7934-0.3450.0888-0.2568-0.1189-0.33181.13940.52590.61750.1316-0.06290.78810.03030.505210.98564.747596.682
662.22551.56960.96253.63280.82375.41960.57160.271-0.15241.2744-0.06790.80681.38061.122-0.46261.0930.45420.14520.96330.28810.96624.384650.528109.7216
678.55372.5768-5.41057.223-3.67154.0231-0.70810.0659-0.9806-0.47660.23840.06511.5143-0.76110.45430.9171-0.04640.22840.4731-0.01930.5945-3.720856.96588.3125
685.5776-1.4254.83395.7495-2.4944.47050.08860.9844-3.1118-0.6848-0.24690.57841.29911.77570.37121.64750.35660.56621.1230.0731.592-0.008741.020697.9603
695.38452.53832.33642.33442.01261.7645-0.03250.1816-0.24460.47630.31890.63110.8463-0.7727-0.21311.2206-0.00510.29840.74460.14350.7071-13.57452.0315103.9817
705.79461.5287-4.94071.1421-0.80644.102-0.135-0.3729-0.43550.02840.0888-0.0230.52260.67420.07910.76450.11120.05210.54670.01290.52831.895762.67391.9599
716.1765-0.5517-1.01985.1877-1.5074.5424-0.46860.904-1.1821-0.30260.51910.47171.7793-0.8788-0.09641.0509-0.32260.22070.7986-0.24970.8118-5.285552.788678.2624
727.3865-5.5166-5.77257.15723.70024.62280.4132-0.4579-0.47161.043-0.63261.86670.7337-0.02680.29340.7796-0.11740.06930.81120.15570.6211-10.416860.627486.1519
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 79 )
2X-RAY DIFFRACTION2chain 'A' and (resid 80 through 128 )
3X-RAY DIFFRACTION3chain 'A' and (resid 129 through 199 )
4X-RAY DIFFRACTION4chain 'A' and (resid 200 through 273 )
5X-RAY DIFFRACTION5chain 'A' and (resid 274 through 311 )
6X-RAY DIFFRACTION6chain 'A' and (resid 312 through 437 )
7X-RAY DIFFRACTION7chain 'B' and (resid 1 through 9 )
8X-RAY DIFFRACTION8chain 'B' and (resid 10 through 27 )
9X-RAY DIFFRACTION9chain 'B' and (resid 28 through 42 )
10X-RAY DIFFRACTION10chain 'B' and (resid 45 through 55 )
11X-RAY DIFFRACTION11chain 'B' and (resid 56 through 66 )
12X-RAY DIFFRACTION12chain 'B' and (resid 67 through 88 )
13X-RAY DIFFRACTION13chain 'B' and (resid 89 through 144 )
14X-RAY DIFFRACTION14chain 'B' and (resid 145 through 160 )
15X-RAY DIFFRACTION15chain 'B' and (resid 161 through 180 )
16X-RAY DIFFRACTION16chain 'B' and (resid 181 through 197 )
17X-RAY DIFFRACTION17chain 'B' and (resid 198 through 215 )
18X-RAY DIFFRACTION18chain 'B' and (resid 216 through 238 )
19X-RAY DIFFRACTION19chain 'B' and (resid 239 through 275 )
20X-RAY DIFFRACTION20chain 'B' and (resid 282 through 287 )
21X-RAY DIFFRACTION21chain 'B' and (resid 288 through 295 )
22X-RAY DIFFRACTION22chain 'B' and (resid 296 through 300 )
23X-RAY DIFFRACTION23chain 'B' and (resid 301 through 306 )
24X-RAY DIFFRACTION24chain 'B' and (resid 307 through 314 )
25X-RAY DIFFRACTION25chain 'B' and (resid 315 through 324 )
26X-RAY DIFFRACTION26chain 'B' and (resid 325 through 338 )
27X-RAY DIFFRACTION27chain 'B' and (resid 339 through 350 )
28X-RAY DIFFRACTION28chain 'B' and (resid 351 through 360 )
29X-RAY DIFFRACTION29chain 'B' and (resid 369 through 381 )
30X-RAY DIFFRACTION30chain 'B' and (resid 382 through 401 )
31X-RAY DIFFRACTION31chain 'B' and (resid 402 through 414 )
32X-RAY DIFFRACTION32chain 'B' and (resid 415 through 437 )
33X-RAY DIFFRACTION33chain 'C' and (resid 1 through 72 )
34X-RAY DIFFRACTION34chain 'C' and (resid 73 through 111 )
35X-RAY DIFFRACTION35chain 'C' and (resid 112 through 161 )
36X-RAY DIFFRACTION36chain 'C' and (resid 162 through 199 )
37X-RAY DIFFRACTION37chain 'C' and (resid 200 through 223 )
38X-RAY DIFFRACTION38chain 'C' and (resid 224 through 281 )
39X-RAY DIFFRACTION39chain 'C' and (resid 282 through 311 )
40X-RAY DIFFRACTION40chain 'C' and (resid 312 through 338 )
41X-RAY DIFFRACTION41chain 'C' and (resid 339 through 372 )
42X-RAY DIFFRACTION42chain 'C' and (resid 373 through 399 )
43X-RAY DIFFRACTION43chain 'C' and (resid 400 through 440 )
44X-RAY DIFFRACTION44chain 'D' and (resid 2 through 28 )
45X-RAY DIFFRACTION45chain 'D' and (resid 29 through 42 )
46X-RAY DIFFRACTION46chain 'D' and (resid 45 through 63 )
47X-RAY DIFFRACTION47chain 'D' and (resid 64 through 109 )
48X-RAY DIFFRACTION48chain 'D' and (resid 110 through 128 )
49X-RAY DIFFRACTION49chain 'D' and (resid 129 through 238 )
50X-RAY DIFFRACTION50chain 'D' and (resid 239 through 275 )
51X-RAY DIFFRACTION51chain 'D' and (resid 286 through 300 )
52X-RAY DIFFRACTION52chain 'D' and (resid 301 through 306 )
53X-RAY DIFFRACTION53chain 'D' and (resid 307 through 314 )
54X-RAY DIFFRACTION54chain 'D' and (resid 315 through 324 )
55X-RAY DIFFRACTION55chain 'D' and (resid 325 through 342 )
56X-RAY DIFFRACTION56chain 'D' and (resid 343 through 350 )
57X-RAY DIFFRACTION57chain 'D' and (resid 351 through 360 )
58X-RAY DIFFRACTION58chain 'D' and (resid 369 through 399 )
59X-RAY DIFFRACTION59chain 'D' and (resid 400 through 441 )
60X-RAY DIFFRACTION60chain 'E' and (resid 6 through 46 )
61X-RAY DIFFRACTION61chain 'E' and (resid 47 through 141 )
62X-RAY DIFFRACTION62chain 'F' and (resid 1 through 11 )
63X-RAY DIFFRACTION63chain 'F' and (resid 12 through 24 )
64X-RAY DIFFRACTION64chain 'F' and (resid 25 through 66 )
65X-RAY DIFFRACTION65chain 'F' and (resid 67 through 96 )
66X-RAY DIFFRACTION66chain 'F' and (resid 97 through 199 )
67X-RAY DIFFRACTION67chain 'F' and (resid 200 through 222 )
68X-RAY DIFFRACTION68chain 'F' and (resid 240 through 263 )
69X-RAY DIFFRACTION69chain 'F' and (resid 264 through 283 )
70X-RAY DIFFRACTION70chain 'F' and (resid 284 through 333 )
71X-RAY DIFFRACTION71chain 'F' and (resid 334 through 362 )
72X-RAY DIFFRACTION72chain 'F' and (resid 373 through 378 )

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