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- PDB-6pol: Crystal structure of the human NELL1 EGF1-3-Robo3 FN1 complex -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 6pol
TitleCrystal structure of the human NELL1 EGF1-3-Robo3 FN1 complex
Components
  • Protein kinase C-binding protein NELL1
  • Roundabout homolog 3
KeywordsSIGNALING PROTEIN / Axon guidance / Nervous system / Heterodimeric complex / Glycoprotein
Function / homology
Function and homology information


negative regulation of protein catabolic process => GO:0042177 / ROBO receptors bind AKAP5 / dendrite self-avoidance / negative regulation of osteoblast proliferation / cell-cell adhesion mediator activity / Regulation of commissural axon pathfinding by SLIT and ROBO / axon midline choice point recognition / positive regulation of axon guidance / homophilic cell adhesion via plasma membrane adhesion molecules / positive regulation of bone mineralization ...negative regulation of protein catabolic process => GO:0042177 / ROBO receptors bind AKAP5 / dendrite self-avoidance / negative regulation of osteoblast proliferation / cell-cell adhesion mediator activity / Regulation of commissural axon pathfinding by SLIT and ROBO / axon midline choice point recognition / positive regulation of axon guidance / homophilic cell adhesion via plasma membrane adhesion molecules / positive regulation of bone mineralization / positive regulation of osteoblast differentiation / protein kinase C binding / axon guidance / Regulation of expression of SLITs and ROBOs / chemotaxis / nuclear envelope / heparin binding / nervous system development / regulation of gene expression / cell differentiation / axon / calcium ion binding / perinuclear region of cytoplasm / extracellular region / membrane / plasma membrane / cytoplasm
Similarity search - Function
Thrombospondin N-terminal -like domains. / EGF domain / EGF domain / von Willebrand factor (vWF) type C domain / von Willebrand factor type C domain / Laminin G domain / Laminin G domain / VWFC domain signature. / VWFC domain profile. / von Willebrand factor (vWF) type C domain ...Thrombospondin N-terminal -like domains. / EGF domain / EGF domain / von Willebrand factor (vWF) type C domain / von Willebrand factor type C domain / Laminin G domain / Laminin G domain / VWFC domain signature. / VWFC domain profile. / von Willebrand factor (vWF) type C domain / VWFC domain / Calcium-binding EGF domain / EGF-type aspartate/asparagine hydroxylation site / EGF-like calcium-binding, conserved site / Calcium-binding EGF-like domain signature. / Immunoglobulin domain / Aspartic acid and asparagine hydroxylation site. / EGF-like calcium-binding domain / Calcium-binding EGF-like domain / Immunoglobulin I-set / Immunoglobulin I-set domain / Epidermal growth factor-like domain. / EGF-like domain profile. / Growth factor receptor cysteine-rich domain superfamily / EGF-like domain signature 2. / EGF-like domain signature 1. / Fibronectin type III domain / EGF-like domain / Fibronectin type 3 domain / Immunoglobulin subtype 2 / Immunoglobulin C-2 Type / Fibronectin type-III domain profile. / Fibronectin type III / Fibronectin type III superfamily / Concanavalin A-like lectin/glucanase domain superfamily / Immunoglobulin subtype / Immunoglobulin / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
NITRATE ION / Protein kinase C-binding protein NELL1 / Roundabout homolog 3
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
AuthorsWang, J. / Pak, J.S. / Ozkan, E.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS)R01NS097161 United States
CitationJournal: Nat Commun / Year: 2020
Title: NELL2-Robo3 complex structure reveals mechanisms of receptor activation for axon guidance.
Authors: Pak, J.S. / DeLoughery, Z.J. / Wang, J. / Acharya, N. / Park, Y. / Jaworski, A. / Ozkan, E.
History
DepositionJul 4, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 6, 2020Provider: repository / Type: Initial release
Revision 1.1Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_conn_type / struct_site / struct_site_gen
Item: _chem_comp.name / _entity.pdbx_description ..._chem_comp.name / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _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 / _struct_conn_type.id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.2Oct 11, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _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: Roundabout homolog 3
B: Protein kinase C-binding protein NELL1
C: Roundabout homolog 3
D: Protein kinase C-binding protein NELL1
E: Roundabout homolog 3
F: Protein kinase C-binding protein NELL1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)84,49328
Polymers82,6576
Non-polymers1,83622
Water11,566642
1
A: Roundabout homolog 3
B: Protein kinase C-binding protein NELL1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,21610
Polymers27,5522
Non-polymers6638
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2930 Å2
ΔGint-2 kcal/mol
Surface area13200 Å2
MethodPISA
2
C: Roundabout homolog 3
D: Protein kinase C-binding protein NELL1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,0928
Polymers27,5522
Non-polymers5396
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2470 Å2
ΔGint-6 kcal/mol
Surface area12990 Å2
MethodPISA
3
E: Roundabout homolog 3
F: Protein kinase C-binding protein NELL1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,18610
Polymers27,5522
Non-polymers6338
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3000 Å2
ΔGint-0 kcal/mol
Surface area12910 Å2
MethodPISA
Unit cell
Length a, b, c (Å)87.000, 87.000, 211.300
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number152
Space group name H-MP3121
Space group name HallP312"
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
12
22
32

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
111SERSERPROPRO(chain 'A' and (resid 553 through 580 or resid 582 through 652))AA553 - 5807 - 34
121THRTHRSERSER(chain 'A' and (resid 553 through 580 or resid 582 through 652))AA582 - 65236 - 106
211SERSERPROPRO(chain 'C' and (resid 553 through 580 or resid 582 through 652))CC553 - 5807 - 34
221THRTHRSERSER(chain 'C' and (resid 553 through 580 or resid 582 through 652))CC582 - 65236 - 106
311SERSERPROPRO(chain 'E' and (resid 553 through 580 or resid 582 through 652))EE553 - 5807 - 34
321THRTHRSERSER(chain 'E' and (resid 553 through 580 or resid 582 through 652))EE582 - 65236 - 106
112ARGARGLYSLYS(chain 'B' and (resid 390 through 419 or resid 421...BB390 - 4194 - 33
122GLYGLYCYSCYS(chain 'B' and (resid 390 through 419 or resid 421...BB421 - 49335 - 107
132ASNASNGLUGLU(chain 'B' and (resid 390 through 419 or resid 421...BB495 - 518109 - 132
212ARGARGLYSLYS(chain 'D' and (resid 390 through 419 or resid 421 through 493 or resid 495 through 518))DD390 - 4194 - 33
222GLYGLYCYSCYS(chain 'D' and (resid 390 through 419 or resid 421 through 493 or resid 495 through 518))DD421 - 49335 - 107
232ASNASNGLUGLU(chain 'D' and (resid 390 through 419 or resid 421 through 493 or resid 495 through 518))DD495 - 518109 - 132
312ARGARGLYSLYS(chain 'F' and (resid 390 through 419 or resid 421 through 493 or resid 495 through 518))FF390 - 4194 - 33
322GLYGLYCYSCYS(chain 'F' and (resid 390 through 419 or resid 421 through 493 or resid 495 through 518))FF421 - 49335 - 107
332ASNASNGLUGLU(chain 'F' and (resid 390 through 419 or resid 421 through 493 or resid 495 through 518))FF495 - 518109 - 132

NCS ensembles :
ID
1
2

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Components

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Protein , 2 types, 6 molecules ACEBDF

#1: Protein Roundabout homolog 3 / Roundabout-like protein 3


Mass: 12254.451 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ROBO3 / Cell line (production host): High Five cells / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q96MS0
#2: Protein Protein kinase C-binding protein NELL1 / NEL-like protein 1 / Nel-related protein 1


Mass: 15297.861 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: NELL1, NRP1 / Cell line (production host): High Five cells / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q92832

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Sugars , 1 types, 3 molecules

#4: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 4 types, 661 molecules

#3: Chemical
ChemComp-NO3 / NITRATE ION / Nitrate


Mass: 62.005 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: NO3
#5: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ca
#6: 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
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 642 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 2.79 Å3/Da / Density % sol: 55.96 %
Crystal growTemperature: 294 K / Method: vapor diffusion, sitting drop / Details: 20% PEG 3,350, 0.2 M Magnesium nitrate

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Data collection

DiffractionMean temperature: 120 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.0332 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Aug 3, 2017 / Details: Adjustable focus K-B pair Si plus Pt, Rh coatings
RadiationMonochromator: Double Si(111) crystal cryo-cooled / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 1.8→55 Å / Num. obs: 86152 / % possible obs: 99.6 % / Redundancy: 13 % / Biso Wilson estimate: 27.7 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.238 / Rrim(I) all: 0.246 / Net I/σ(I): 5.75
Reflection shellResolution: 1.8→1.85 Å / Redundancy: 6.2 % / Rmerge(I) obs: 2.053 / Mean I/σ(I) obs: 0.72 / Num. unique obs: 6058 / CC1/2: 0.465 / Rrim(I) all: 2.237 / % possible all: 95.9

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
XDS20170601data reduction
XSCALE20170615data scaling
PHASER2.8.0phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6POG

6pog


Resolution: 1.8→51.47 Å / SU ML: 0.3037 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 37.4789
RfactorNum. reflection% reflectionSelection details
Rfree0.2666 1985 2.31 %Random selection
Rwork0.2298 ---
obs0.2307 85786 99.3 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 45.25 Å2
Refinement stepCycle: LAST / Resolution: 1.8→51.47 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5105 0 113 642 5860
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00675364
X-RAY DIFFRACTIONf_angle_d0.8597322
X-RAY DIFFRACTIONf_chiral_restr0.0568820
X-RAY DIFFRACTIONf_plane_restr0.0057981
X-RAY DIFFRACTIONf_dihedral_angle_d13.08593238
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.850.52961350.53715708X-RAY DIFFRACTION95.79
1.85-1.90.5321390.46155901X-RAY DIFFRACTION99.69
1.9-1.950.47421400.39155957X-RAY DIFFRACTION99.79
1.95-2.020.37751450.34925931X-RAY DIFFRACTION99.69
2.02-2.090.34051440.32515950X-RAY DIFFRACTION99.62
2.09-2.170.34661400.30435937X-RAY DIFFRACTION99.53
2.17-2.270.27741410.26785948X-RAY DIFFRACTION99.69
2.27-2.390.28561420.24475947X-RAY DIFFRACTION99.43
2.39-2.540.28351430.22765984X-RAY DIFFRACTION99.46
2.54-2.740.26451390.22745992X-RAY DIFFRACTION99.4
2.74-3.010.2321410.21326024X-RAY DIFFRACTION99.52
3.01-3.450.24041390.19436030X-RAY DIFFRACTION99.28
3.45-4.340.20881450.16766134X-RAY DIFFRACTION99.7
4.34-51.470.20681520.17686358X-RAY DIFFRACTION99.66
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)
18.88676478566-1.748121808770.6037468612549.48027822273-4.100718060198.151580312130.329619409965-0.743602840139-0.03441239909570.497995942285-0.08048149898211.818171964580.572010672701-0.403380443181-0.2593351020260.379288881628-0.002833837399650.06726647588560.30635560308-0.01715897063670.37161742151-16.9355413759-15.981991945963.5195880651
22.404222802-0.522240652798-2.134577281878.27186974174-1.644448983862.444092664530.103950661418-0.218224963536-0.3285134301770.152113024463-0.176723606604-0.7227277242140.1902546195570.6297173501230.07615349009240.283101768703-0.0208060681145-0.04532779934290.32533042090.04390543710920.428532032401-1.95061205235-3.4597444904151.7317914454
35.41541491302-2.865349845723.186726229428.15609595629-1.795627727745.584972677880.140976058675-0.408128682103-0.2124741189680.3876118550990.006230756004640.1468373262080.102699428662-0.221808271665-0.1386221914190.228192156363-0.05478432906970.03774709918480.2642922987780.0195962263660.416606748623-14.5019785283-11.199840561956.7821057143
45.36851443132-4.692308565665.051348619867.448110083-4.066409703114.780440118110.5842609898850.199211312908-0.687334566181-0.271886337253-0.483915295519-0.3244884997760.5396153203570.229910710102-0.08363053758260.328945953234-2.74256039021E-5-0.02650381783970.336579924669-0.01023343778720.528391153399-9.47687195052-15.207375358351.593382615
53.799107517110.64923270528-1.202356755542.79325955349-0.4790541676452.431265114480.135216075207-0.0229179247866-0.2306984943210.012565344974-0.188857782971-0.703499432434-0.1593472581360.08183310250790.0909744149970.286713622142-0.0166688022548-0.02789809245480.259141610631-0.007910405765980.567386745066-9.33673421608-5.5346042993149.9101848802
65.832534245040.4659976022520.2094604638282.002370205381.191952862495.6003636150.546017419442-0.559704615671-0.7595927504750.848424687694-0.3904455151160.705593398020.295627864732-0.257298307411-0.08051452156810.339243037305-0.0419245086264-0.0173056298070.3323697167240.04851110975550.448042900301-19.6372957253-17.294222829159.7530975116
75.10414710307-0.6317743634390.6730515267014.340264618260.8762325803633.448805271490.4458022534010.2084179136990.538117724544-0.0447639226066-0.193809754059-0.121322240955-0.8274031675940.587591204493-0.3346454417150.509389431163-0.02252967073560.0534134389390.390442761-0.0257044903750.0864716650514-6.034692816813.8661577471949.9728664239
86.74757264006-5.053523733862.075770370924.01879066013-0.9339643604642.286761208590.07788033782690.15772928844-0.625083321764-0.3307061819440.0145978952971-0.909440693084-0.04847625631330.596982014163-0.07971065254320.3239225557990.05274786150020.03655231706810.485135283431-0.03935624240810.5976079316062.34198959367-42.939009614436.8373243088
98.08671008121-4.14346263744-4.908549005257.953350275032.012523984153.119399135210.1223751466960.5165804525280.0158891271653-0.237837103044-0.2950276872450.440820089574-0.0853769813046-0.2661694892930.1629363834640.2682756365060.00992921474987-0.01494040555580.251981489587-0.003577698698550.621070906693-5.3503824267-39.032252332242.7285471544
103.15423522124-3.75596124405-0.2761241280087.966470257411.36991698170.4354238570850.0950409324392-0.0145777191546-0.3020575938260.0644343348293-0.1546387903090.05520166004410.113011447179-0.0612749528390.0519263372560.280320939164-0.01474640655660.02752058048150.2811895131270.02817551366710.495811552997-22.7234835191-27.146637574149.2746918976
111.180268390540.923252502270.7301180172036.45220428796-0.2362220333021.540026000440.09764586023280.1258286419620.946132799419-0.0405189116618-0.02226393945840.6781850082-0.346313449866-0.1723880053050.03246831324370.2973404882430.03525950613170.02606963640590.2825437778290.006810342534890.663997122732-30.3410882242-5.6641108824549.8843186835
126.445542794183.539931858-0.934440170827.706144285670.7348135605152.851693120.333773672885-0.2097567235961.546568659540.399074972896-0.08600299710960.817760884683-0.674570953247-0.0788026439045-0.2237516702840.436643950453-0.005632733088560.07770201840230.278162803196-0.03222438221540.733628147115-21.66715534087.1022808873355.1208667986
132.304451914321.796442121890.4057674035071.426594526640.4706345502440.9685345393260.0323292110248-0.7596603248520.6275791686350.258939826129-0.2054572585130.166741374002-0.4533788347850.2673869139050.1902322252610.706576973907-0.108196492660.0626647361790.613362920667-0.3521213570811.24499010372-15.977032225313.996035978460.4511445647
146.41760685607-0.568116301739-0.9753904415174.07946901819-0.1783666719719.627547554790.720840271490.5857010242880.311001042894-1.28688758334-0.4413490844241.33180901008-0.314626091261-0.683457519047-0.2820436381020.247854241855-0.0146838595689-0.08935739234430.343927338974-0.0598776617450.498296576475-17.1829421313-1.733196107796.93310356635
154.30549998608-1.491711760651.871277126925.6127475565-3.32296092622.218364783530.147091347565-0.01133788403390.2100733273550.132696600543-0.277209491854-0.655616957169-0.001356493526260.6263101377030.1177906897960.2671146126370.016301096808-0.03372586578760.402793148999-0.03892701683880.546953487094-1.95563901756-14.055841257518.727015264
164.157242929232.44396447943-2.36654801215.018799459940.3326907568872.187702402310.01244568232990.4290979350590.0305737056007-0.1541888543220.006653633848540.084941490614-0.17877626882-0.1712527262030.001639783719470.237645005710.0432806283457-0.07005654969430.3205777860830.05432785044710.31992360002-14.5025941288-6.3547308867313.6564013195
179.902045243646.10521648118-6.631573808753.76097007184-4.088047764614.439077109170.67205745778-0.5826612191430.2914355500010.38358083289-0.597114789906-0.165832912599-0.4783609606540.629060451513-0.04657010211520.3402309443340.00131589521256-0.05553473156450.356919565993-0.01241722156560.534566236711-9.49325666291-2.2963330733918.8111497589
180.404768779236-0.01412880123660.04055142366090.6979835891630.07605812113970.1330806720040.0278932906161-0.213377053683-0.05067993782590.1637527926140.0998941811845-0.03153892971010.127428258739-0.003090025292520.03829672356910.3264553531880.00687059363617-0.1962786264990.3390604030280.249414482785-0.298217971262-9.36454944959-11.967192920420.5579659162
197.38988417337-4.127823156122.861744796972.41884345152-2.350027208996.125156383930.5337360806350.297408528551-0.615103792415-0.446865846674-0.2849461018150.4473867190550.4496461181160.145325418475-0.2250001825980.164546210428-0.05139246219680.0203011394690.2248765178770.01320363259030.45891874833-12.8350874886-11.205555576615.4525258121
205.827402220786.686977191713.175562660768.459656877942.715942775447.150259498210.113411243366-0.5449981183840.1837738990350.156085602373-0.3036911200760.3063518109120.0718357370476-0.1026687958740.1820963750220.2840164890580.02445630940020.001058937108070.251973339414-0.02346491385420.597538881972-3.3133739788422.568759293629.2247861417
213.303357549862.818465849010.1177741668132.60716224520.4727237805640.6655425610070.0008150380818970.09366446242670.165654451245-0.0489086313547-0.009882587137630.136498784048-0.0559912579316-0.08662672016490.02107466041650.2732106119920.0185928412725-0.05586598264890.276470675223-0.0007142936808820.460110465591-24.20699955225.617931024721.1469541538
228.17075853889-3.76591442043-0.163266793856.6233167410.8548442517333.213912608120.02922266177740.174027604264-1.71511047747-0.205687348456-0.0004350251709241.170294074640.5586838275-0.108215210141-0.04932453822460.341512909979-0.0153147147739-0.06752303141620.283586079827-0.03490699853280.676858098209-23.8900164428-23.459662906916.3596599721
235.00305441006-4.39341034644-5.280130459274.949539806373.362187608657.05956600421-0.3922899200620.950180145787-1.90974865558-0.3003613955850.3717860111480.1083355337270.3610937528850.6423539010070.04276549004880.6673786358280.0841191886801-0.08359989051050.443502057824-0.1957760364060.863035941899-16.4629975359-31.293889381110.4647009074
247.074615962970.681138340393-1.800014107771.49543919629-3.480952799998.66526596793-0.26713406450.506031154179-1.06296646292-0.9035264383710.222010835939-0.1628375990070.624724409078-0.4968626126340.02762813595910.3456449719490.0402085072014-0.03902025460140.255519087546-0.02588951614920.56807786740310.6005787146-30.19318597527.40554564635
255.64781984946-0.6490373158022.597635872932.97220856725-0.8852737172026.93322445384-0.0578525028157-0.3514465575520.478321572297-0.02364467771040.1175730010010.407043297051-0.53177456397-0.473216104247-0.03258070403840.3134384625680.0384132985069-0.03373237352170.29790859937-0.0123935482930.61844783774313.1331974654-12.194557914218.7390462495
267.46117362817-0.0114904347322.160822748793.00544386544-1.377523314044.232461627130.1510848743860.15874171822-0.195570304371-0.4988551401120.02920066682240.2647521011270.156161467696-0.0839200223434-0.1684111038750.3385813827340.0282676934769-0.05835517037430.175886380103-0.03938281703260.42967239235212.6633159917-27.058212332613.2215519677
275.97402292467-5.444176751017.488794074184.95603223517-6.820063745069.38141139146-0.313534289711-0.6216891482670.291219673451-0.03787659007580.308633085050.489515616483-0.292386113092-0.708788701551-0.01517106636990.370489378040.0236830505354-0.02319720170980.335042312584-0.03764872366990.609957582016.73946143108-24.583774644518.8657769741
283.319888284411.67000801650.8599434515375.325916458592.972314467243.56472274676-0.0899273761959-0.2362270809190.405967138474-0.0803853843902-0.06789551482950.423179110972-0.0998777698219-0.1450439503130.1758556580980.2774720785740.0198818573335-0.03814315553250.226856965710.005427222237890.5004475968815.0213041525-19.62443880420.6113726729
292.339342027262.26873275791-1.846470893412.20270693654-1.829612540076.04350502791-0.3384268337360.409608700405-1.18091141555-0.7103572833920.4801662039080.07884918667160.772480826687-0.337762039695-0.1440038745630.392588930064-0.0192777861617-0.08026765459060.243925563538-0.007460722656660.6195475500510.0063079342-34.445238896110.7540441671
301.800383962430.8567505457450.8939046217044.826290455474.956560913155.07890484404-0.131682756558-0.3163290296510.94767805613-0.617228463280.492649615772-0.826506447575-1.129011169330.688954869417-0.3693928019290.492860606167-0.0696182116685-0.02556603096150.354747424235-0.04553549312890.53717353293521.5518381278-12.817773760619.6115052817
318.02618082945-5.51978978443-6.089778979955.725416044934.759165948744.78192371406-0.364713379927-0.455242636426-0.4215202833620.4177460107220.1573737637010.1684087507050.1657704956150.1236659016680.2989018890230.3708019546870.0532020065511-0.008140646938910.382229238941-0.00281380400210.648422081389-18.0097425391-32.879351387931.4469600755
323.07788119257-1.2890784851-0.4842308250250.961823744748-0.1638377635070.354697610419-0.0690416664249-0.0780283912492-0.0949840027149-0.07525402940790.07791419058340.3026664577710.03628204946670.025635761643-0.003384431738070.3286569788420.014041715051-0.03721843909070.29975048436-0.03120552978810.59162346527-0.594596675403-39.800408512421.8360937652
334.009829552863.08206337741-0.2864617448128.92301347984-2.287657348012.48081804145-0.01277804714180.009768528917210.1023732363840.0311491494268-0.0260555860917-1.34491421813-0.1012894491840.2402466258040.05510701587830.2808801950490.02130852244050.006528562808940.317557787132-0.05102902462520.42343450373529.1587988506-29.99007343517.6993876884
347.264341181324.352995150864.80411132962.859999913282.216422938034.919553302650.4798334466180.3161121275860.719764189915-1.09220887765-0.92564929994-1.0498526521-0.6402462355710.01431113698670.4634774329170.579169214109-0.02895345500620.1767799439420.5618517436690.113139624460.9175561679835.2384877382-16.084532195110.5050387172
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 552 through 562 )
2X-RAY DIFFRACTION2chain 'A' and (resid 563 through 575 )
3X-RAY DIFFRACTION3chain 'A' and (resid 576 through 602 )
4X-RAY DIFFRACTION4chain 'A' and (resid 603 through 612 )
5X-RAY DIFFRACTION5chain 'A' and (resid 613 through 632 )
6X-RAY DIFFRACTION6chain 'A' and (resid 633 through 642 )
7X-RAY DIFFRACTION7chain 'A' and (resid 643 through 653 )
8X-RAY DIFFRACTION8chain 'B' and (resid 390 through 397 )
9X-RAY DIFFRACTION9chain 'B' and (resid 398 through 418 )
10X-RAY DIFFRACTION10chain 'B' and (resid 419 through 462 )
11X-RAY DIFFRACTION11chain 'B' and (resid 463 through 482 )
12X-RAY DIFFRACTION12chain 'B' and (resid 483 through 510 )
13X-RAY DIFFRACTION13chain 'B' and (resid 511 through 518 )
14X-RAY DIFFRACTION14chain 'C' and (resid 552 through 562 )
15X-RAY DIFFRACTION15chain 'C' and (resid 563 through 575 )
16X-RAY DIFFRACTION16chain 'C' and (resid 576 through 602 )
17X-RAY DIFFRACTION17chain 'C' and (resid 603 through 612 )
18X-RAY DIFFRACTION18chain 'C' and (resid 613 through 632 )
19X-RAY DIFFRACTION19chain 'C' and (resid 633 through 652 )
20X-RAY DIFFRACTION20chain 'D' and (resid 390 through 418 )
21X-RAY DIFFRACTION21chain 'D' and (resid 419 through 475 )
22X-RAY DIFFRACTION22chain 'D' and (resid 476 through 510 )
23X-RAY DIFFRACTION23chain 'D' and (resid 511 through 518 )
24X-RAY DIFFRACTION24chain 'E' and (resid 553 through 562 )
25X-RAY DIFFRACTION25chain 'E' and (resid 563 through 575 )
26X-RAY DIFFRACTION26chain 'E' and (resid 576 through 602 )
27X-RAY DIFFRACTION27chain 'E' and (resid 603 through 612 )
28X-RAY DIFFRACTION28chain 'E' and (resid 613 through 632 )
29X-RAY DIFFRACTION29chain 'E' and (resid 633 through 642 )
30X-RAY DIFFRACTION30chain 'E' and (resid 643 through 652 )
31X-RAY DIFFRACTION31chain 'F' and (resid 390 through 409 )
32X-RAY DIFFRACTION32chain 'F' and (resid 410 through 462 )
33X-RAY DIFFRACTION33chain 'F' and (resid 463 through 510 )
34X-RAY DIFFRACTION34chain 'F' and (resid 511 through 518 )

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