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- PDB-5jh7: Tubulin-Eribulin complex -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5jh7
TitleTubulin-Eribulin complex
Components
  • Stathmin-4
  • Tubulin Tyrosine Ligase
  • Tubulin alpha-1B chain
  • Tubulin beta-2B chain
KeywordsCELL CYCLE / CYTOSKELETON / TUBULIN FOLD / MICROTUBULE
Function / homology
Function and homology information


tubulin-tyrosine ligase activity / positive regulation of axon guidance / microtubule depolymerization / regulation of microtubule polymerization or depolymerization / cytoplasmic microtubule / microtubule-based process / cellular response to interleukin-4 / tubulin binding / spindle microtubule / Hydrolases; Acting on acid anhydrides; Acting on GTP to facilitate cellular and subcellular movement ...tubulin-tyrosine ligase activity / positive regulation of axon guidance / microtubule depolymerization / regulation of microtubule polymerization or depolymerization / cytoplasmic microtubule / microtubule-based process / cellular response to interleukin-4 / tubulin binding / spindle microtubule / Hydrolases; Acting on acid anhydrides; Acting on GTP to facilitate cellular and subcellular movement / protein modification process / structural constituent of cytoskeleton / microtubule cytoskeleton organization / neuron projection development / microtubule cytoskeleton / double-stranded RNA binding / mitotic cell cycle / nervous system development / growth cone / microtubule / neuron projection / protein heterodimerization activity / nucleotide binding / GTPase activity / ubiquitin protein ligase binding / GTP binding / Golgi apparatus / metal ion binding / cytosol / cytoplasm
Similarity search - Function
Rossmann fold - #11480 / Methane Monooxygenase Hydroxylase; Chain G, domain 1 - #30 / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / Helix hairpin bin / Tubulin/FtsZ, C-terminal domain / Tubulin-tyrosine ligase/Tubulin polyglutamylase / Tubulin-tyrosine ligase family / TTL domain profile. / Tubulin/FtsZ, GTPase domain / Stathmin family ...Rossmann fold - #11480 / Methane Monooxygenase Hydroxylase; Chain G, domain 1 - #30 / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / Helix hairpin bin / Tubulin/FtsZ, C-terminal domain / Tubulin-tyrosine ligase/Tubulin polyglutamylase / Tubulin-tyrosine ligase family / TTL domain profile. / Tubulin/FtsZ, GTPase domain / Stathmin family / Stathmin, conserved site / Stathmin superfamily / Stathmin family / Stathmin family signature 1. / Stathmin family signature 2. / Stathmin-like (SLD) domain profile. / ATP-grasp fold, A 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 / Dna Ligase; domain 1 / 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
methanesulfonic acid / Chem-6K9 / PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER / GUANOSINE-5'-DIPHOSPHATE / GUANOSINE-5'-TRIPHOSPHATE / IMIDAZOLE / 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 (cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2.25 Å
AuthorsDoodhi, H. / Prota, A.E. / Rodriguez-Garcia, R. / Xiao, H. / Custar, D.W. / Bargsten, K. / Katrukha, E.A. / Hilbert, M. / Hua, S. / Jiang, K. ...Doodhi, H. / Prota, A.E. / Rodriguez-Garcia, R. / Xiao, H. / Custar, D.W. / Bargsten, K. / Katrukha, E.A. / Hilbert, M. / Hua, S. / Jiang, K. / Grigoriev, I. / Yang, C.-P.H. / Cox, D. / Band Horwitz, S. / Kapitein, L.C. / Akhmanova, A. / Steinmetz, M.O.
Funding support Switzerland, 2items
OrganizationGrant numberCountry
Swiss National Science Foundation310030B_138659 Switzerland
Swiss National Science Foundation31003A_166608 Switzerland
CitationJournal: Curr.Biol. / Year: 2016
Title: Termination of Protofilament Elongation by Eribulin Induces Lattice Defects that Promote Microtubule Catastrophes.
Authors: Doodhi, H. / Prota, A.E. / Rodriguez-Garcia, R. / Xiao, H. / Custar, D.W. / Bargsten, K. / Katrukha, E.A. / Hilbert, M. / Hua, S. / Jiang, K. / Grigoriev, I. / Yang, C.P. / Cox, D. / ...Authors: Doodhi, H. / Prota, A.E. / Rodriguez-Garcia, R. / Xiao, H. / Custar, D.W. / Bargsten, K. / Katrukha, E.A. / Hilbert, M. / Hua, S. / Jiang, K. / Grigoriev, I. / Yang, C.P. / Cox, D. / Horwitz, S.B. / Kapitein, L.C. / Akhmanova, A. / Steinmetz, M.O.
History
DepositionApr 20, 2016Deposition site: RCSB / Processing site: PDBE
Revision 1.0Jun 29, 2016Provider: repository / Type: Initial release
Revision 1.1Jan 10, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _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.ptnr1_symmetry / _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 / _struct_conn.ptnr2_symmetry

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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: Tubulin Tyrosine Ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)266,15928
Polymers261,3056
Non-polymers4,85422
Water12,430690
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area24020 Å2
ΔGint-141 kcal/mol
Surface area79980 Å2
MethodPISA
Unit cell
Length a, b, c (Å)105.217, 157.134, 182.824
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: 50041.273 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Bos taurus (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 (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 Tubulin Tyrosine Ligase


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 , 11 types, 712 molecules

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


Mass: 523.180 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H16N5O14P3 / Comment: GTP, energy-carrying molecule*YM
#6: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#7: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Ca
#8: Chemical ChemComp-IMD / IMIDAZOLE / Imidazole


Mass: 69.085 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H5N2
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#10: Chemical ChemComp-GDP / GUANOSINE-5'-DIPHOSPHATE / Guanosine diphosphate


Type: RNA linking / Mass: 443.201 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H15N5O11P2 / Comment: GDP, energy-carrying molecule*YM
#11: Chemical ChemComp-6K9 / (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name) / Eribulin


Mass: 729.897 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C40H59NO11 / Comment: medication, anticancer*YM
#12: Chemical ChemComp-03S / methanesulfonic acid / Methanesulfonic acid


Mass: 96.106 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: CH4O3S
#13: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID / MES (buffer)


Mass: 195.237 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#14: 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
#15: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 690 / 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: 2.89 Å3/Da / Density % sol: 57.47 %
Crystal growTemperature: 293 K / Method: vapor diffusion
Details: 3% PEG 4000, 4-6% GLYCEROL, 30 MM MAGNESIUM CHLORIDE, 30 MM CALCIUM CHLORIDE, 100 MM MES/IMIDAZOLE, PH 6.7

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.0001 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 14, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0001 Å / Relative weight: 1
ReflectionResolution: 2.25→72.184 Å / Num. obs: 143825 / % possible obs: 100 % / Redundancy: 13.6 % / CC1/2: 0.999 / Rsym value: 0.091 / Net I/σ(I): 19.6
Reflection shellResolution: 2.25→2.31 Å / Redundancy: 13.4 % / Mean I/σ(I) obs: 1.15 / Rsym value: 2.505 / % possible all: 99.9

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
XDSdata reduction
XSCALEdata scaling
PHENIXphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS
Starting model: 4i4t

4i4t


Resolution: 2.25→72.184 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.08
RfactorNum. reflection% reflection
Rfree0.2196 7166 4.98 %
Rwork0.1815 --
obs0.1834 143825 99.96 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.25→72.184 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17356 0 307 690 18353
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00218069
X-RAY DIFFRACTIONf_angle_d0.56424512
X-RAY DIFFRACTIONf_dihedral_angle_d14.0086676
X-RAY DIFFRACTIONf_chiral_restr0.0232686
X-RAY DIFFRACTIONf_plane_restr0.0023155
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.25-2.27560.32532530.30514470X-RAY DIFFRACTION100
2.2756-2.30240.34552370.30894505X-RAY DIFFRACTION100
2.3024-2.33040.34942290.30024505X-RAY DIFFRACTION100
2.3304-2.35990.32642260.28234505X-RAY DIFFRACTION100
2.3599-2.3910.32382250.27944565X-RAY DIFFRACTION100
2.391-2.42380.33442280.26884499X-RAY DIFFRACTION100
2.4238-2.45840.30662380.26194523X-RAY DIFFRACTION100
2.4584-2.49510.28852370.24554494X-RAY DIFFRACTION100
2.4951-2.53410.29872370.2524511X-RAY DIFFRACTION100
2.5341-2.57560.29142400.23944548X-RAY DIFFRACTION100
2.5756-2.620.30442370.23244505X-RAY DIFFRACTION100
2.62-2.66770.29332370.22524518X-RAY DIFFRACTION100
2.6677-2.7190.26672370.22474512X-RAY DIFFRACTION100
2.719-2.77450.27832400.21974549X-RAY DIFFRACTION100
2.7745-2.83480.27652380.22054520X-RAY DIFFRACTION100
2.8348-2.90080.26082380.2134537X-RAY DIFFRACTION100
2.9008-2.97330.29482380.20844532X-RAY DIFFRACTION100
2.9733-3.05370.23012400.19744552X-RAY DIFFRACTION100
3.0537-3.14360.22722380.19544525X-RAY DIFFRACTION100
3.1436-3.2450.23832400.19544559X-RAY DIFFRACTION100
3.245-3.3610.24232390.18674549X-RAY DIFFRACTION100
3.361-3.49560.22722410.17984570X-RAY DIFFRACTION100
3.4956-3.65460.21122410.17164581X-RAY DIFFRACTION100
3.6546-3.84730.18132390.15824542X-RAY DIFFRACTION100
3.8473-4.08830.18772410.15064589X-RAY DIFFRACTION100
4.0883-4.4040.19732430.15244599X-RAY DIFFRACTION100
4.404-4.84710.1862420.1374615X-RAY DIFFRACTION100
4.8471-5.54820.17722450.15614641X-RAY DIFFRACTION100
5.5482-6.98930.21322460.1764681X-RAY DIFFRACTION100
6.9893-72.2210.17592560.16394858X-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)
11.2171-0.410.44670.3265-0.61681.33180.07730.17260.5349-0.49520.1196-0.2422-1.3050.3449-0.20331.1042-0.18090.26880.5535-0.13330.665430.166598.75355.6868
24.2593-0.32171.27847.16530.37313.9951-0.24670.60710.1468-1.31990.5648-0.5162-1.58290.2255-0.32041.1442-0.14020.22170.609-0.10120.540529.918887.675343.6378
32.13430.89660.32372.28060.75381.12850.15620.18290.019-0.4160.401-0.8534-0.76120.8565-0.5710.5904-0.21570.23050.7576-0.30070.716938.774979.950552.7923
41.4945-0.7106-1.39893.38420.35012.98490.02740.02810.06270.1130.3127-0.509-0.16620.6467-0.35520.4229-0.00540.04020.4696-0.17490.486229.841374.33860.5759
56.7156-2.95571.79877.40820.37978.00520.26870.0052-0.4925-0.2718-0.21621.1128-0.3501-1.4751-0.04930.43910.0810.02960.5798-0.09110.63618.353279.610658.9527
64.09182.45722.38353.83662.90945.3516-0.1119-0.21180.3007-0.4695-0.11110.21-1.1719-0.21260.22280.61720.01670.12660.4274-0.06980.499220.945689.648260.9548
73.00620.38780.24535.55832.44743.30520.145-0.41380.26950.80440.459-1.1625-0.40030.7785-0.59860.5746-0.03690.01020.67-0.2220.603733.246884.583573.5793
81.99290.73970.3234.49181.05423.76160.0842-0.30440.23180.7008-0.00020.4725-0.5389-0.3693-0.07430.550.01690.15970.4531-0.11050.464215.550387.463275.2806
91.03470.52170.7364.51122.22172.28740.0882-0.0311-0.10760.65170.2653-0.480.67740.6276-0.36030.37930.1338-0.08880.4923-0.14280.512929.314361.791562.919
104.0117-1.40770.07565.36930.18192.30920.3650.28251.0134-0.4643-0.12850.1406-1.7502-0.8718-0.24071.20140.38970.17280.75010.0760.630816.807773.826523.0794
113.5405-0.22170.04456.16111.34884.16120.2430.93860.467-1.142-0.08760.4381-1.1297-0.875-0.15880.80440.2457-0.00350.80140.06530.497420.066963.069811.022
121.8124-0.751-1.17473.39660.72814.96030.16410.07750.1599-0.24110.1677-0.3676-0.71530.3227-0.33430.3886-0.03480.04820.5498-0.11620.461129.110557.189721.0554
132.21870.3056-0.55073.6680.98292.94130.07150.04040.04530.0131-0.03760.1007-0.0692-0.504-0.03950.31910.0162-0.00590.5646-0.09270.358820.644350.573128.3036
143.5981-1.80620.26451.6180.00850.0544-0.13260.08360.061-0.1721-0.09250.93670.4062-1.28180.22750.4557-0.0529-0.06861.281-0.15160.6915-1.022750.48326.1885
153.25910.8171-0.21812.80560.40844.01760.02180.40460.2342-0.4048-0.0790.6643-1.1466-1.29280.05950.53510.26540.02780.87640.00070.47259.579863.74328.2452
162.9092-0.7190.66736.0599-2.49163.48490.0414-0.09690.10350.18810.07760.6584-0.619-0.015-0.12380.40.04220.02270.4219-0.15110.425522.420362.504341.7539
173.1901-1.16391.23932.83520.40612.59470.0156-0.11110.1455-0.096-0.05820.6806-0.4882-1.53740.03890.45410.17130.00510.9459-0.08710.56285.02561.858142.3561
180.4302-0.21710.11554.03243.53836.1054-0.0581-0.05710.01270.8062-0.1106-0.03341.0268-0.19350.17520.4245-0.078-0.03960.4527-0.04790.403521.543438.172331.3798
193.4381-0.9246-0.06533.7917-1.4063.2857-0.01790.1480.50090.04450.00160.1151-0.6872-0.07340.00830.4721-0.0397-0.0180.39890.02570.416412.556644.1064-12.5359
204.1781-2.72780.46818.01850.45924.62530.16460.80870.1166-1.2921-0.07940.0079-0.4435-0.0902-0.08870.4842-0.08420.0020.48250.01340.318418.1432.0858-22.3543
211.0898-1.12210.1374.4071.46542.9773-0.07930.24490.0877-0.25680.2093-0.3001-0.2360.3624-0.11840.2931-0.10430.02490.402-0.01680.369726.821129.0309-10.5014
221.9704-1.5077-1.26893.265-0.14141.8327-0.104-0.00770.18430.111-0.11080.23780.16250.05920.20750.3264-0.0405-0.00930.2983-0.04860.312118.778121.8247-3.1409
239.0377-1.92540.22155.1642-0.13856.2318-0.2230.7216-0.7351-0.14350.00950.88980.1607-1.02910.21930.3035-0.0447-0.00940.5651-0.06710.5137-2.461919.4853-8.7431
242.7831.00140.62247.79082.30913.5329-0.2229-0.09620.2076-0.0238-0.00320.7616-0.4232-0.5070.2170.3380.05230.03960.39680.04740.41625.628933.396-6.9815
257.2626-4.43460.91173.881-0.05252.1894-0.0668-0.33451.06560.0389-0.0169-0.5651-0.5871-0.23940.08880.4519-0.02660.02390.3854-0.08050.457814.333835.11118.6726
262.8468-0.46961.13032.38090.09164.25820.0783-0.1481-0.01630.1039-0.08280.3957-0.0702-0.81640.00450.3333-0.0460.06880.4271-0.0810.4491-1.616631.70866.36
271.4268-0.6111-1.08922.32352.65323.9591-0.1467-0.0759-0.12580.44260.0316-0.03780.50280.09710.12280.44810.0024-0.00820.3059-0.04860.414821.581110.83312.3824
285.1729-0.96850.41654.53020.48363.4658-0.23260.83820.2381-0.74590.09420.2431-0.1373-0.64890.13640.5984-0.12630.0170.9802-0.04870.440214.945211.9185-41.5619
293.0579-1.766-0.41444.49810.05051.65730.11581.3287-0.4405-1.1845-0.22290.14640.7477-0.40280.10091.0376-0.27090.12241.1926-0.30140.600423.94561.2699-50.3922
302.6567-0.2832-0.3392.86420.26893.0569-0.32410.7627-0.4973-0.38590.0987-0.38670.51780.24290.2340.6125-0.10360.17750.7778-0.22590.552831.65020.2019-37.9036
312.9583-0.23440.36762.00660.35081.7169-0.3540.2739-0.3946-0.08280.1241-0.00580.84960.00190.24010.753-0.11290.17910.6201-0.22030.510223.9782-7.8542-31.1379
323.2417-0.05810.37282.47461.14523.2099-0.19020.2713-0.5129-0.5508-0.06460.47720.7528-1.12030.25861.0716-0.42710.1691.3318-0.50820.79244.1525-14.9688-36.7608
331.03770.1685-0.46458.66513.51852.8952-0.22350.4112-0.2829-0.7334-0.34760.97110.1435-0.92210.56570.6165-0.19370.03660.8173-0.2080.51669.94211.1875-35.4295
342.5096-0.46711.48474.1045-2.10935.8063-0.16950.325-0.1926-0.34370.10120.12990.3519-0.27390.07060.3753-0.09160.07540.4324-0.11450.348719.26885.7811-20.2064
352.741-0.2009-0.70192.48340.52582.4979-0.19290.7015-0.5273-0.2088-0.01560.51360.5667-0.79530.20020.5464-0.23770.06860.7135-0.19470.55573.6492-0.1327-21.0862
363.7379-1.1597-1.31692.89920.34941.8051-0.3220.4006-0.51430.03260.1587-0.24241.06230.12540.16770.9888-0.06590.23450.5866-0.26530.80227.1147-18.0558-24.3941
372.7969-0.3810.86142.0028-3.57064.0365-0.0202-0.40630.13190.89930.1359-0.3139-0.00620.6163-0.12731.2514-0.0569-0.00790.7764-0.17190.652926.138394.306385.6866
381.5413.03333.37526.92648.39762.04550.132-0.37990.34010.15780.4704-0.65770.18410.6299-0.62870.7043-0.10330.05661.0212-0.37960.953643.254454.774334.7192
390.8621-1.7666-1.89932.08269.04699.006-0.00330.0647-0.11450.1920.3696-0.97360.70410.5932-0.3391.06320.02780.23430.8037-0.23630.866141.57757.3603-18.2026
404.57192.5494-1.84444.1257-0.434.2059-0.56740.6378-0.868-0.20690.3729-0.08471.4062-0.44720.21380.8475-0.1070.09790.5539-0.09090.57236.172954.852170.1551
414.58570.94820.88154.8358-3.85053.6745-0.0478-0.60860.04561.09920.131-0.1924-0.02230.8604-0.0870.71340.08330.01680.71240.04240.572611.581365.271497.7792
424.055-0.4013-4.53997.1329-0.27795.15530.0977-0.49940.10990.92250.1135-0.54690.6371.2348-0.21271.10160.1567-0.29661.60920.30841.012922.364660.62110.2414
433.93752.67262.45264.1385-0.44523.44270.12510.1953-1.53010.5620.1832-1.05440.61431.4223-0.31481.15870.56720.03171.55410.31221.29520.612150.7309105.0178
449.1319-1.1823-0.41041.5527-0.07564.46810.0409-1.4076-1.80420.8218-0.4869-0.51241.22680.78390.44751.38870.29360.24010.9610.39160.8720.842646.7743110.9052
450.83310.6928-0.44290.8549-0.67021.8123-0.4862-0.2874-1.01150.03750.0726-0.44141.35020.21810.39061.27730.1490.3120.62270.2071.1159-1.275346.416299.6347
461.69090.0281-2.10460.68430.81074.67340.1196-0.04540.08050.46220.44170.5644-0.1687-0.1261-0.55840.61610.1380.14690.43460.12010.54750.866165.950289.1275
473.93620.1485-1.34673.28580.53470.6732-0.7049-0.6821-0.60950.52850.4697-0.12391.42650.49290.2350.99670.1850.18650.52760.14140.64812.686455.361197.8901
484.54460.1148-0.57594.1659-0.71984.04980.02680.428-0.53220.1339-0.18560.87471.1079-0.51460.15690.7661-0.26860.01860.7246-0.06130.7475-6.253453.653877.3288
497.52810.4673-1.64549.57670.23598.9973-0.34970.12931.0805-0.15180.1061.48280.0456-0.44440.24140.63920.06340.03140.66850.12150.9326-9.612462.879286.9355
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 64 )
2X-RAY DIFFRACTION2chain 'A' and (resid 65 through 99 )
3X-RAY DIFFRACTION3chain 'A' and (resid 100 through 160 )
4X-RAY DIFFRACTION4chain 'A' and (resid 161 through 205 )
5X-RAY DIFFRACTION5chain 'A' and (resid 206 through 223 )
6X-RAY DIFFRACTION6chain 'A' and (resid 224 through 244 )
7X-RAY DIFFRACTION7chain 'A' and (resid 245 through 268 )
8X-RAY DIFFRACTION8chain 'A' and (resid 269 through 381 )
9X-RAY DIFFRACTION9chain 'A' and (resid 382 through 438 )
10X-RAY DIFFRACTION10chain 'B' and (resid 1 through 64 )
11X-RAY DIFFRACTION11chain 'B' and (resid 65 through 99 )
12X-RAY DIFFRACTION12chain 'B' and (resid 100 through 160 )
13X-RAY DIFFRACTION13chain 'B' and (resid 161 through 205 )
14X-RAY DIFFRACTION14chain 'B' and (resid 206 through 223 )
15X-RAY DIFFRACTION15chain 'B' and (resid 224 through 244 )
16X-RAY DIFFRACTION16chain 'B' and (resid 245 through 266 )
17X-RAY DIFFRACTION17chain 'B' and (resid 267 through 381 )
18X-RAY DIFFRACTION18chain 'B' and (resid 382 through 438 )
19X-RAY DIFFRACTION19chain 'C' and (resid 1 through 64 )
20X-RAY DIFFRACTION20chain 'C' and (resid 65 through 99 )
21X-RAY DIFFRACTION21chain 'C' and (resid 100 through 160 )
22X-RAY DIFFRACTION22chain 'C' and (resid 161 through 205 )
23X-RAY DIFFRACTION23chain 'C' and (resid 206 through 223 )
24X-RAY DIFFRACTION24chain 'C' and (resid 224 through 244 )
25X-RAY DIFFRACTION25chain 'C' and (resid 245 through 268 )
26X-RAY DIFFRACTION26chain 'C' and (resid 269 through 381 )
27X-RAY DIFFRACTION27chain 'C' and (resid 382 through 440 )
28X-RAY DIFFRACTION28chain 'D' and (resid 1 through 64 )
29X-RAY DIFFRACTION29chain 'D' and (resid 65 through 99 )
30X-RAY DIFFRACTION30chain 'D' and (resid 100 through 160 )
31X-RAY DIFFRACTION31chain 'D' and (resid 161 through 205 )
32X-RAY DIFFRACTION32chain 'D' and (resid 206 through 223 )
33X-RAY DIFFRACTION33chain 'D' and (resid 224 through 244 )
34X-RAY DIFFRACTION34chain 'D' and (resid 245 through 266 )
35X-RAY DIFFRACTION35chain 'D' and (resid 267 through 381 )
36X-RAY DIFFRACTION36chain 'D' and (resid 382 through 441 )
37X-RAY DIFFRACTION37chain 'E' and (resid 6 through 28 )
38X-RAY DIFFRACTION38chain 'E' and (resid 44 through 90 )
39X-RAY DIFFRACTION39chain 'E' and (resid 91 through 139 )
40X-RAY DIFFRACTION40chain 'F' and (resid 1 through 66 )
41X-RAY DIFFRACTION41chain 'F' and (resid 67 through 96 )
42X-RAY DIFFRACTION42chain 'F' and (resid 97 through 140 )
43X-RAY DIFFRACTION43chain 'F' and (resid 144 through 184 )
44X-RAY DIFFRACTION44chain 'F' and (resid 185 through 198 )
45X-RAY DIFFRACTION45chain 'F' and (resid 199 through 278 )
46X-RAY DIFFRACTION46chain 'F' and (resid 279 through 312 )
47X-RAY DIFFRACTION47chain 'F' and (resid 313 through 339 )
48X-RAY DIFFRACTION48chain 'F' and (resid 340 through 362 )
49X-RAY DIFFRACTION49chain 'F' and (resid 372 through 380 )

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