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- PDB-6kpp: BNC105 in complex with tubulin -

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Basic information

Entry
Database: PDB / ID: 6kpp
TitleBNC105 in complex with tubulin
Components
  • Stathmin-4
  • Tubulin alpha-1B chain
  • Tubulin beta chain
  • Tubulin tyrosine ligase
KeywordsANTITUMOR PROTEIN / BNC105 / tubulin / protein-drug complex
Function / homology
Function and homology information


tubulin-tyrosine ligase activity / Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane / Resolution of Sister Chromatid Cohesion / Hedgehog 'off' state / Cilium Assembly / Intraflagellar transport / COPI-dependent Golgi-to-ER retrograde traffic / Mitotic Prometaphase / Carboxyterminal post-translational modifications of tubulin / RHOH GTPase cycle ...tubulin-tyrosine ligase activity / Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane / Resolution of Sister Chromatid Cohesion / Hedgehog 'off' state / Cilium Assembly / Intraflagellar transport / COPI-dependent Golgi-to-ER retrograde traffic / Mitotic Prometaphase / Carboxyterminal post-translational modifications of tubulin / RHOH GTPase cycle / EML4 and NUDC in mitotic spindle formation / Sealing of the nuclear envelope (NE) by ESCRT-III / Kinesins / PKR-mediated signaling / Separation of Sister Chromatids / The role of GTSE1 in G2/M progression after G2 checkpoint / Aggrephagy / microtubule depolymerization / RHO GTPases activate IQGAPs / RHO GTPases Activate Formins / HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand / MHC class II antigen presentation / Recruitment of NuMA to mitotic centrosomes / COPI-mediated anterograde transport / regulation of microtubule polymerization or depolymerization / microtubule-based process / protein modification process / spindle microtubule / tubulin binding / structural constituent of cytoskeleton / microtubule cytoskeleton organization / neuron migration / neuron projection development / mitotic cell cycle / growth cone / microtubule cytoskeleton / Hydrolases; Acting on acid anhydrides; Acting on GTP to facilitate cellular and subcellular movement / microtubule / neuron projection / nucleotide binding / GTPase activity / GTP binding / Golgi apparatus / metal ion binding / cytoplasm
Similarity search - Function
Tubulin-tyrosine ligase/Tubulin polyglutamylase / Tubulin-tyrosine ligase family / TTL domain profile. / Stathmin family / Stathmin, conserved site / Stathmin superfamily / Stathmin family / Stathmin family signature 1. / Stathmin family signature 2. / Stathmin-like (SLD) domain profile. ...Tubulin-tyrosine ligase/Tubulin polyglutamylase / Tubulin-tyrosine ligase family / TTL domain profile. / Stathmin family / Stathmin, conserved site / Stathmin superfamily / Stathmin family / Stathmin family signature 1. / Stathmin family signature 2. / Stathmin-like (SLD) domain profile. / Alpha tubulin / Tubulin-beta mRNA autoregulation signal. / 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
Similarity search - Domain/homology
Chem-DO6 / GUANOSINE-5'-DIPHOSPHATE / GUANOSINE-5'-TRIPHOSPHATE / Tubulin beta chain / Tubulin tyrosine ligase / Tubulin beta chain / Stathmin-4 / Tubulin alpha-1B chain
Similarity search - Component
Biological speciesMus musculus (house mouse)
Gallus gallus (chicken)
Sus scrofa (pig)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.74524106157 Å
AuthorsWang, T. / Wu, C. / Pu, D.
CitationJournal: Biochem.Biophys.Res.Commun. / Year: 2020
Title: Unraveling the molecular mechanism of BNC105, a phase II clinical trial vascular disrupting agent, provides insights into drug design.
Authors: Wang, T. / Wu, C. / Wang, C. / Zhang, G. / Arnst, K.E. / Yao, Y. / Zhang, Z. / Wang, Y. / Pu, D. / Li, W.
History
DepositionAug 15, 2019Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Aug 19, 2020Provider: repository / Type: Initial release
Revision 1.1Nov 22, 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 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_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 chain
C: Tubulin alpha-1B chain
D: Tubulin beta chain
E: Stathmin-4
F: Tubulin tyrosine ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)264,73522
Polymers261,3056
Non-polymers3,43016
Water2,900161
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22170 Å2
ΔGint-111 kcal/mol
Surface area80880 Å2
Unit cell
Length a, b, c (Å)105.455, 157.664, 183.135
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111METMETLEULEU(chain 'A' and (resid 1 through 119 or resid 121...AA1 - 1191 - 119
121ARGARGTHRTHR(chain 'A' and (resid 1 through 119 or resid 121...AA121 - 150121 - 150
131LEULEUTYRTYR(chain 'A' and (resid 1 through 119 or resid 121...AA152 - 210152 - 210
141ILEILETHRTHR(chain 'A' and (resid 1 through 119 or resid 121...AA212 - 292212 - 292
151ALAALAMETMET(chain 'A' and (resid 1 through 119 or resid 121...AA294 - 313294 - 313
161LEULEUASPASP(chain 'A' and (resid 1 through 119 or resid 121...AA317 - 438317 - 438
271METMETLEULEU(chain 'C' and (resid 1 through 119 or resid 121...CC1 - 1191 - 119
281ARGARGTHRTHR(chain 'C' and (resid 1 through 119 or resid 121...CC121 - 150121 - 150
291LEULEUTYRTYR(chain 'C' and (resid 1 through 119 or resid 121...CC152 - 210152 - 210
2101ILEILETHRTHR(chain 'C' and (resid 1 through 119 or resid 121...CC212 - 292212 - 292
2111ALAALAMETMET(chain 'C' and (resid 1 through 119 or resid 121...CC294 - 313294 - 313
2121LEULEUASPASP(chain 'C' and (resid 1 through 119 or resid 121...CC317 - 438317 - 438
1132METMETGLUGLU(chain 'B' and (resid 1 through 53 or resid 57...BB1 - 531 - 53
1142ASNASNTHRTHR(chain 'B' and (resid 1 through 53 or resid 57...BB57 - 14357 - 143
1152GLYGLYLEULEU(chain 'B' and (resid 1 through 53 or resid 57...BB146 - 273146 - 273
1162LEULEUMETMET(chain 'B' and (resid 1 through 53 or resid 57...BB284 - 406284 - 406
1172PHEPHETHRTHR(chain 'B' and (resid 1 through 53 or resid 57...BB408 - 429408 - 429
2182METMETGLUGLU(chain 'D' and (resid 1 through 144 or resid 146 through 406 or resid 408 through 429))DD1 - 531 - 53
2192ASNASNTHRTHR(chain 'D' and (resid 1 through 144 or resid 146 through 406 or resid 408 through 429))DD57 - 14357 - 143
2202GLYGLYLEULEU(chain 'D' and (resid 1 through 144 or resid 146 through 406 or resid 408 through 429))DD146 - 273146 - 273
2212LEULEUMETMET(chain 'D' and (resid 1 through 144 or resid 146 through 406 or resid 408 through 429))DD284 - 406284 - 406
2222PHEPHETHRTHR(chain 'D' and (resid 1 through 144 or resid 146 through 406 or resid 408 through 429))DD408 - 429408 - 429

NCS ensembles :
ID
1
2

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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) Sus scrofa (pig) / References: UniProt: Q2XVP4
#2: Protein Tubulin beta chain


Mass: 49999.887 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Sus scrofa (pig) / References: UniProt: A0A287AGU7, UniProt: P02554*PLUS
#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.) Mus musculus (house mouse) / Gene: Stmn4 / Production host: Escherichia coli (E. coli) / References: UniProt: P63042
#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 , 8 types, 177 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-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#7: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#8: Chemical ChemComp-DO6 / (6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone


Mass: 372.369 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C20H20O7 / Feature type: SUBJECT OF INVESTIGATION
#9: 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
#10: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID


Mass: 195.237 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#11: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#12: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 161 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 3.08 Å3/Da / Density % sol: 60.09 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.7
Details: 6% PEG, 5% glycerol, 0.1M MES, 30 mM CaCl2, 30 mM MgCl2, pH 6.7

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.9785 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 15, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9785 Å / Relative weight: 1
ReflectionResolution: 2.74→50 Å / Num. obs: 79756 / % possible obs: 98.72 % / Redundancy: 6.6 % / Biso Wilson estimate: 45.3494782657 Å2 / CC1/2: 0.989 / Net I/σ(I): 20.3
Reflection shellResolution: 2.75→2.8 Å / Num. unique obs: 7408 / CC1/2: 0.715 / % possible all: 93.5

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
HKL-3000data reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4I55

4i55


Resolution: 2.74524106157→48.2656461817 Å / SU ML: 0.30000744212 / Cross valid method: FREE R-VALUE / σ(F): 1.35039005021 / Phase error: 23.6704504182
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.234792706359 4015 5.060116452 %
Rwork0.194280154566 75331 -
obs0.196346564371 79346 98.7443220708 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 59.6130080251 Å2
Refinement stepCycle: LAST / Resolution: 2.74524106157→48.2656461817 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17168 0 216 161 17545
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0034006438355417805
X-RAY DIFFRACTIONf_angle_d0.73810838906724138
X-RAY DIFFRACTIONf_chiral_restr0.04644354585122618
X-RAY DIFFRACTIONf_plane_restr0.004842626059523177
X-RAY DIFFRACTIONf_dihedral_angle_d18.48668552810699
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.75-2.77750.321255527871190.2712591231242266X-RAY DIFFRACTION86.9803063457
2.7775-2.81140.2851350152831260.2739278890682468X-RAY DIFFRACTION95.8610495196
2.8114-2.8470.3164719656251280.2597782775972567X-RAY DIFFRACTION98.2142857143
2.847-2.88440.3240739935761250.2705235483072566X-RAY DIFFRACTION99.2622648469
2.8844-2.9240.2828106959641580.2591110152642599X-RAY DIFFRACTION99.7106690778
2.924-2.96570.3454367362811460.2554683414782596X-RAY DIFFRACTION99.7453619498
2.9657-3.010.2842236239551420.2379444392472592X-RAY DIFFRACTION99.9269005848
3.01-3.0570.2752395242741370.2410831536962590X-RAY DIFFRACTION99.9267130817
3.057-3.10710.263540396341290.2335355898892650X-RAY DIFFRACTION99.9280834232
3.1071-3.16070.3014394426441240.2237205544952570X-RAY DIFFRACTION99.9258160237
3.1607-3.21810.3110716258121150.2381069111112670X-RAY DIFFRACTION99.9641062455
3.2181-3.280.2756918848951340.2370005270852575X-RAY DIFFRACTION99.8157700811
3.28-3.3470.2783524007531600.2286728352692578X-RAY DIFFRACTION99.9270072993
3.347-3.41970.2807868087711270.2192446919752641X-RAY DIFFRACTION99.8917358354
3.4197-3.49930.2559613169881600.2005161242652587X-RAY DIFFRACTION99.8545983279
3.4993-3.58670.2338973112781310.1933504173042624X-RAY DIFFRACTION99.7826874321
3.5867-3.68370.2025090999261480.1905585554072596X-RAY DIFFRACTION99.8544395924
3.6837-3.7920.2262935487321280.1843602635912620X-RAY DIFFRACTION99.6374184191
3.792-3.91440.2251731773831610.1741015706082612X-RAY DIFFRACTION99.6764917326
3.9144-4.05420.2158701293421380.1628908203022642X-RAY DIFFRACTION99.6773036931
4.0542-4.21640.1807610503911380.1637191317322598X-RAY DIFFRACTION99.6358339403
4.2164-4.40820.1907531215991610.1575199567722602X-RAY DIFFRACTION99.5317002882
4.4082-4.64050.1909889996661400.146652516232626X-RAY DIFFRACTION99.2821249103
4.6405-4.93090.1736198524661490.1498566745172613X-RAY DIFFRACTION99.0319110792
4.9309-5.31120.1941985879071250.1661216612572632X-RAY DIFFRACTION98.9946140036
5.3112-5.84490.2502298138731360.1906615413912667X-RAY DIFFRACTION98.6971830986
5.8449-6.68870.2455971315131360.1988142112312612X-RAY DIFFRACTION97.793594306
6.6887-8.41980.2327120065471570.1776773868672642X-RAY DIFFRACTION97.6963350785
8.4198-48.2650.2077282336751370.1846323549292730X-RAY DIFFRACTION95.6304202802
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)
11.68427138817-0.1236598725930.1103622454153.371717362871.025748324651.99633583722-0.1361735820760.2158336127520.286340348714-0.3826093269940.358718913224-0.352934391153-0.8291548494860.415890719066-0.3184924062230.629634430954-0.1730761542440.1336832103490.469561298456-0.1392700829570.34732370565229.413123020297.837788201354.5322089142
21.57591194237-0.248696015897-0.4808962622523.743218557871.103298180142.550668343530.05098445620250.5847191359560.103488100893-1.11676315680.315530966877-0.507153821471-0.8704183785950.298603077577-0.3212873593540.654722182438-0.1510724980380.1237415260230.53917713356-0.1630169803030.32694157894128.475100945587.618486482142.7396406328
30.585936763684-0.0313349245536-0.1954904532872.856525788731.151656124491.60879291474-0.01248746789260.255848387587-0.159531698531-0.09150716737690.541328344637-0.738717096361-0.178859981210.721069738608-0.293646504120.34073739472-0.06023242540640.04626738265970.541217854622-0.327026457830.4676487821135.017711707678.488298136155.0421822302
46.08770386388-1.281402420251.749744164784.890929282380.5942129036794.700171259790.2792104632980.013669723373-0.524731807714-0.0329991948240.05078186930450.4614675200050.122890730418-0.507310780515-0.1732524715740.265671462678-0.007906328517160.03617440974630.289123818274-0.1428434050550.25945192470113.33522756979.872033694360.5614228364
51.3615283358-0.1340230377310.4229283039573.033396649990.7949610871733.01409961059-0.1791007361150.1500198824850.03906208129140.1057456506360.219541908952-0.293976109172-0.572411976960.247271857436-0.04864166683350.379104588372-0.04054048710190.08845683982630.309475397314-0.1294946562210.2695988628925.218347758190.755062752365.7436159002
61.595387390110.844464708674-0.6959805198793.03386293631.76059661764.620924690870.270563166952-0.2011562793110.06259295588170.2709903206430.001764057303050.0976407958133-0.33375269137-0.215000105606-0.1948032234450.424254773006-0.05124010770090.1054422317330.331842638124-0.1249716638160.17870057735715.026995749686.132709930769.4043672787
71.32916338695-0.871098097345-0.02438389139924.127370399051.638479961611.316732468130.039244378054-0.2301783970070.004501488949430.785277513913-0.02098034333170.304069443034-0.01226808569860.0914477157099-0.04096824032820.5507194972120.02068634309340.1365524353610.316441474085-0.08201889963310.33592510258815.244462530585.646567844378.362268605
81.02954731618-0.478052504936-0.4017650206313.245673102861.580635658032.78135278801-0.0873672761522-0.0869367959526-0.1241930938740.7672524491460.273128977549-0.1256640590880.3527365343150.481566707021-0.2048633222350.3113943315340.0375710814638-0.05056170678630.331578175533-0.1424915685780.3014652991324.487235212773.643440472267.2878591762
94.91124723316-2.252857404880.005000466846247.52529801360.4074062580743.320184533160.2678988914660.2508634246290.915837301043-0.664400358352-0.1808192581780.000980579858962-0.9046862824-0.152354014567-0.04602975004470.433492097660.02666237071940.09564246053160.2865563443250.003394637136350.41416613297916.180041295470.452939617418.648760466
102.04984490092-0.951219637182-0.5066814520672.204162786970.8596816778892.703329276160.0434371706780.1069588861430.195925875437-0.0593168045274-0.08110276495880.111639464367-0.2638309435110.004662049870160.01488034835470.193069484407-0.01551212428380.01898814835420.270189806642-0.1242439004770.27008139913720.121388420154.522506062423.0837536444
112.548529492-0.853593137794-0.715016564324.268972639880.3802797894182.47234690681-0.03565299176950.00992086051494-0.01558479917260.06660591331180.05764007010460.526831019894-0.236299670256-0.6464937790680.0570895478920.3218691886060.06410384121390.04903840529040.491842743101-0.2390057311840.3532143132667.3949415130662.299779491340.1084214101
120.943124240759-1.03959819694-0.4261374019793.835562096632.452652387513.23017283696-0.0571265750936-0.2186582128250.1029768848930.5711219703870.01679899980080.07603692114360.3095073140430.0482677830408-0.005728897208080.185864941368-0.02968392927320.01681125687830.316598059023-0.04696897257550.26398921853317.152451920847.120065307135.7810489935
133.5237654396-2.83181849897-0.566475409176.140596889960.714277522541.860275426840.005925476182230.4218620080210.24658201573-0.610512957108-0.1062769527270.130089165832-0.340830242566-0.01672024518330.07350526979240.325787225237-0.100966769381-0.01586044500750.3106556721130.06161420761490.16951246939415.471393120239.1153664679-16.1478382279
141.4950917061-0.463136850897-0.4641250430294.91255214626-0.01446525806123.28166986837-0.16525955520.1631684641590.104511067128-0.285775474860.177496368139-0.2479581733740.0506865753250.254630386806-0.02304186565090.120626970585-0.04113476601220.01614024092410.248321471027-0.05437618827420.16516472584424.667466962726.3726392508-7.82281584898
152.47781194711-0.9165585398450.7300636550811.425407726620.04882789821492.299095324850.0859090028120.0928732730651-0.140838619524-0.0156773289027-0.1451271377490.3007430723430.0616180585331-0.4786009367480.02806176447430.186775652153-0.04397577066150.04198369668530.271663657816-0.07561829101680.2590286186613.4008532878729.09625642420.422081242308
161.98323766417-0.959265812875-0.2003210351082.674289592990.7821643722041.62000971915-0.176030223166-0.0607244572946-0.03508470511620.1663361874770.02556428784170.1599064232140.181664823006-0.08557103893360.1326257372070.182323173913-0.08591890073950.01160247860370.161759455167-0.05501434473920.18587343754510.804601530623.67391662035.92614332428
173.17682522892-0.987965666081-1.47656630513.095797989342.553591634163.18200049734-0.1000566081810.686079005158-0.182608791139-0.6965920347530.01366603129990.217303732902-0.0147417229985-0.6596852609310.1130374567531.02423447902-0.421217447590.002492710767051.08220112739-0.1165210915140.2649771868818.05763139463.68215944434-39.9557937199
184.95476110042-2.17439659828-2.521288316495.217462946274.391117351653.815432567250.09830144533151.264878537480.774896744216-1.66956890101-0.1860314048120.391487940418-0.602332691274-0.9623787165890.04751363690021.19765470405-0.223672674649-0.1172227712681.326251694140.1683449159340.55974228268213.592870396116.243969309-42.193595093
190.419784263062-0.241551102732-0.1197173565090.341164059462-0.08513709208260.1555670091930.08327677878220.723795168002-0.279988756734-0.675246558063-0.155729659567-0.02647221415830.177041188145-0.2043235223420.007988696509411.48125585926-0.4227231237540.3959974292981.27309493195-0.585940537350.42209829389529.7368781362-1.10648315019-45.5984723409
201.932353991010.3472049364370.2021759240291.70811688071.456754949572.80414290359-0.3479164935280.478284237012-0.292948267169-0.4697193482210.299128985931-0.3025169652530.2166475992970.0388374778222-0.1428615069660.909231245543-0.2879349378070.2207429408310.767891086882-0.2997384330730.39915261822627.1680465052-1.69754595199-33.4030977948
211.09195748558-0.01098802144660.866183251551.657239973651.303468615832.63135496021-0.1413495590950.457449191218-0.54553297197-0.217615086106-0.03572636700950.1314050535370.751666830723-0.310394774905-0.04376201899490.945143799454-0.2884873401870.3047097961780.687246619679-0.4729963742190.57460111483220.5677015524-12.0680141677-30.2651473029
221.717048815941.045870953862.21540349922.620310743463.096573256755.08842952002-0.3727273413460.622884993336-0.34572427383-0.8893436964030.1327753236680.3430051631330.00592740754356-0.5377187958140.3424362995210.725511081952-0.2752024168020.07886407960010.757884053911-0.2316048083370.40208777392713.47100356580.313225996062-29.3103334195
230.632876077129-1.48239501354-0.2817326267344.22925725919-0.3333585040191.44121571506-0.1285730355190.277052652181-0.3861752257-0.5342257756380.09337171512551.066833061070.690131532369-0.7305609779910.07405590747930.706761607265-0.314638577644-0.02396772156850.747906219451-0.2895053938220.6925334668474.72232892371-6.49374850148-23.0569577329
247.61725985243-2.51199786181-1.469462712548.959890952890.955009302938.52037239681-0.6413961775530.8032260800880.005597142203220.00193706089250.6266614189621.33972067607-0.353686012193-1.34982374853-0.003893375148060.41802889113-0.121047209589-0.06335898121870.6087865785560.03868951754090.4910108604541.202979011614.03508989253-18.2180644845
252.67126500324-0.668549550624-0.4632938670164.285579789161.104293440882.10344779069-0.1261407311440.673811869791-0.0338339828728-0.4117375227390.05247227883050.5056892715580.490310125116-0.6455262277920.1753189510170.362067384042-0.1285163992520.03153240219860.560524704129-0.1011839435110.3863187117016.434689136972.60875720368-19.1050852571
261.94857118853-1.08919597972-0.8765907786422.489358699810.9695986759651.26004413394-0.1459456979630.485634124741-0.792461517035-0.3567120085990.053326772301-0.2479948747030.8584287708340.235553279015-0.0279367305941.03168656317-0.02360470453750.3463206102120.52808758798-0.4822756444170.76338094133325.6587031977-16.334036499-23.3514676605
274.15294254744-2.70180852556-0.05297303814646.808326064030.9502947676261.021448350490.238590932253-0.2700913314210.2011293105161.23485750920.319213341503-0.4791395848680.3113062802550.603567710091-0.5250681253430.73697251592-0.0951211825834-0.1368442710530.570882669428-0.2016647986240.40036340516227.640401733192.854268657982.5438990002
280.6377792068940.0875305096553-0.2227640610060.137485257465-0.151337125250.234121488864-0.191848923676-0.0197105510088-0.0404512957530.1779147582940.680737851712-0.5861414727960.3782502508780.849675886072-0.598004540950.44140883070.1022717691780.07539469123980.627845226818-0.2294407110870.62620898874242.725194562727.45698137174.61380347017
293.447063474550.315368737589-0.5529253909052.38458609199-0.2788085631652.47580836905-0.304465162516-0.114227215142-0.758413459016-0.05148814666230.0553400418325-0.2143985692361.21645700913-0.05809157827280.03383765906090.786032621780.005203974748650.1687282970840.337387061847-0.01646616775890.5419077472468.0978369811358.05851665979.4750400043
300.110376029582-0.0865436627874-0.690566286651.355229226540.3586901612654.43199975597-0.187167250083-0.485784267024-0.5136070681440.6107513692020.123600377556-0.8034319153590.6668672159261.553834248540.155093463841.037909835770.396757390794-0.05116490690721.181717115850.3564432787870.850299838215.235361815555.247238373111.329260645
311.578714225431.046359426530.5402164234582.3804754001-1.606250658222.5191293621-0.30935793285-0.303867494913-0.9124226861940.3837757701420.219867029797-0.2068728882610.8548007521820.177030231532-0.2465741748171.204823317760.2566306173010.3064604343930.44161314210.2167530776150.814333068052-0.16482555099650.253300829397.8863069605
320.5592320132391.24394354588-0.3900695038462.86128356154-0.683322407590.624770797838-0.649054380057-0.339344335938-1.43692853625-0.348969313090.0981297278542-0.4790346516130.95882137720.5559111908580.5364297915791.590787697530.1584508428270.5631168919920.6724651985520.230997037111.40240244394-2.9097566494241.6618102147101.007260316
333.357225949391.68188867937-2.514480114131.32305477553-0.4347599746223.46356525234-0.420309605725-0.0732702801454-0.5239987344980.1818338257480.3089761334720.05839450956910.5626002014070.03371161741440.08551460191280.8032613326860.1010645294480.1721478359750.3586123876110.1126396888830.507651898313-0.91455493480959.413303262290.6543779843
347.59132368406-3.18192611255-2.326237828664.2818243635-1.199946760814.97838769672-0.1749752513290.74830596231-0.2123550170060.06488137460030.04923549049970.81932387340.770419195957-1.498900407450.1924688007940.411555581063-0.2204629079580.05895327291130.6133216846280.06209003997090.608188205058-9.5927604924661.992781295477.3959011876
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 71 )
2X-RAY DIFFRACTION2chain 'A' and (resid 72 through 102 )
3X-RAY DIFFRACTION3chain 'A' and (resid 103 through 197 )
4X-RAY DIFFRACTION4chain 'A' and (resid 198 through 223 )
5X-RAY DIFFRACTION5chain 'A' and (resid 224 through 259 )
6X-RAY DIFFRACTION6chain 'A' and (resid 260 through 287 )
7X-RAY DIFFRACTION7chain 'A' and (resid 288 through 338 )
8X-RAY DIFFRACTION8chain 'A' and (resid 339 through 438 )
9X-RAY DIFFRACTION9chain 'B' and (resid 1 through 86 )
10X-RAY DIFFRACTION10chain 'B' and (resid 87 through 236 )
11X-RAY DIFFRACTION11chain 'B' and (resid 237 through 336 )
12X-RAY DIFFRACTION12chain 'B' and (resid 337 through 429 )
13X-RAY DIFFRACTION13chain 'C' and (resid 1 through 102 )
14X-RAY DIFFRACTION14chain 'C' and (resid 103 through 197 )
15X-RAY DIFFRACTION15chain 'C' and (resid 198 through 311 )
16X-RAY DIFFRACTION16chain 'C' and (resid 312 through 441 )
17X-RAY DIFFRACTION17chain 'D' and (resid 1 through 27 )
18X-RAY DIFFRACTION18chain 'D' and (resid 28 through 62 )
19X-RAY DIFFRACTION19chain 'D' and (resid 63 through 125 )
20X-RAY DIFFRACTION20chain 'D' and (resid 126 through 178 )
21X-RAY DIFFRACTION21chain 'D' and (resid 179 through 213 )
22X-RAY DIFFRACTION22chain 'D' and (resid 214 through 264 )
23X-RAY DIFFRACTION23chain 'D' and (resid 265 through 309 )
24X-RAY DIFFRACTION24chain 'D' and (resid 310 through 336 )
25X-RAY DIFFRACTION25chain 'D' and (resid 337 through 362 )
26X-RAY DIFFRACTION26chain 'D' and (resid 363 through 431 )
27X-RAY DIFFRACTION27chain 'E' and (resid 4 through 44 )
28X-RAY DIFFRACTION28chain 'E' and (resid 45 through 141 )
29X-RAY DIFFRACTION29chain 'F' and (resid 1 through 115 )
30X-RAY DIFFRACTION30chain 'F' and (resid 116 through 192 )
31X-RAY DIFFRACTION31chain 'F' and (resid 193 through 236 )
32X-RAY DIFFRACTION32chain 'F' and (resid 237 through 275 )
33X-RAY DIFFRACTION33chain 'F' and (resid 276 through 354 )
34X-RAY DIFFRACTION34chain 'F' and (resid 355 through 380 )

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