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- PDB-5bk2: Crystal structure of maltose binding protein in complex with a pe... -

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Basic information

Entry
Database: PDB / ID: 5bk2
TitleCrystal structure of maltose binding protein in complex with a peristeric synthetic antibody
Components
  • Maltose-binding periplasmic protein
  • sAB Heavy Chain
  • sAB Light Chain
KeywordsSUGAR BINDING PROTEIN / Maltose binding protein / Conformation specific synthetic antibody / Fab fragment
Function / homology
Function and homology information


detection of maltose stimulus / maltose binding / maltose transport complex / maltose transport / maltodextrin transmembrane transport / carbohydrate transmembrane transporter activity / ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing / carbohydrate transport / ATP-binding cassette (ABC) transporter complex / cell chemotaxis ...detection of maltose stimulus / maltose binding / maltose transport complex / maltose transport / maltodextrin transmembrane transport / carbohydrate transmembrane transporter activity / ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing / carbohydrate transport / ATP-binding cassette (ABC) transporter complex / cell chemotaxis / outer membrane-bounded periplasmic space / periplasmic space / DNA damage response / membrane
Similarity search - Function
Maltose/Cyclodextrin ABC transporter, substrate-binding protein / Solute-binding family 1, conserved site / Bacterial extracellular solute-binding proteins, family 1 signature. / Bacterial extracellular solute-binding protein / Bacterial extracellular solute-binding protein / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
alpha-maltose / PHOSPHATE ION / Maltose/maltodextrin-binding periplasmic protein
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsMukherjee, S. / Kossiakoff, A.A.
Funding support United States, 1items
OrganizationGrant numberCountry
Chicago Biomedical Consortium United States
CitationJournal: J. Biol. Chem. / Year: 2018
Title: Engineered synthetic antibodies as probes to quantify the energetic contributions of ligand binding to conformational changes in proteins.
Authors: Mukherjee, S. / Griffin, D.H. / Horn, J.R. / Rizk, S.S. / Nocula-Lugowska, M. / Malmqvist, M. / Kim, S.S. / Kossiakoff, A.A.
History
DepositionSep 12, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 17, 2018Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2018Group: Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.pdbx_database_id_DOI ..._citation.journal_abbrev / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Mar 7, 2018Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Non-polymer description / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / entity_name_com / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_molecule_features / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_conn_type / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.pdbx_synonyms / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _struct_asym.entity_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Sep 27, 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
B: Maltose-binding periplasmic protein
A: Maltose-binding periplasmic protein
C: sAB Heavy Chain
H: sAB Heavy Chain
D: sAB Light Chain
L: sAB Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)188,84230
Polymers186,5166
Non-polymers2,32624
Water3,981221
1
B: Maltose-binding periplasmic protein
C: sAB Heavy Chain
D: sAB Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,54116
Polymers93,2583
Non-polymers1,28313
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8760 Å2
ΔGint-77 kcal/mol
Surface area33090 Å2
MethodPISA
2
A: Maltose-binding periplasmic protein
H: sAB Heavy Chain
L: sAB Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,30114
Polymers93,2583
Non-polymers1,04211
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8550 Å2
ΔGint-81 kcal/mol
Surface area33290 Å2
MethodPISA
Unit cell
Length a, b, c (Å)217.170, 42.380, 200.660
Angle α, β, γ (deg.)90.000, 90.070, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain C and (resid 3 through 19 or resid 21...
21(chain H and (resid 3 through 19 or resid 21...
12(chain A and (resid 1 through 41 or resid 43...
22(chain B and (resid 1 through 41 or resid 43...
13(chain D and (resid 1 through 10 or resid 12...
23(chain L and (resid 1 through 10 or resid 12...

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
111SERSERGLYGLY(chain C and (resid 3 through 19 or resid 21...CC3 - 193 - 19
121LEULEUASPASP(chain C and (resid 3 through 19 or resid 21...CC21 - 7621 - 76
131SERSERTYRTYR(chain C and (resid 3 through 19 or resid 21...CC78 - 9878 - 98
141ALAALAGLYGLY(chain C and (resid 3 through 19 or resid 21...CC100 - 155100 - 155
151LEULEUVALVAL(chain C and (resid 3 through 19 or resid 21...CC157 - 168157 - 168
161TRPTRPLEULEU(chain C and (resid 3 through 19 or resid 21...CC170 - 194170 - 194
171SERSERVALVAL(chain C and (resid 3 through 19 or resid 21...CC196 - 214196 - 214
181HISHISPROPRO(chain C and (resid 3 through 19 or resid 21...CC216 - 229216 - 229
211SERSERGLYGLY(chain H and (resid 3 through 19 or resid 21...HD3 - 193 - 19
221LEULEUASPASP(chain H and (resid 3 through 19 or resid 21...HD21 - 7621 - 76
231SERSERTYRTYR(chain H and (resid 3 through 19 or resid 21...HD78 - 9878 - 98
241ALAALASERSER(chain H and (resid 3 through 19 or resid 21...HD100 - 143100 - 143
251THRTHRGLYGLY(chain H and (resid 3 through 19 or resid 21...HD151 - 155151 - 155
261LEULEUVALVAL(chain H and (resid 3 through 19 or resid 21...HD157 - 168157 - 168
271TRPTRPLEULEU(chain H and (resid 3 through 19 or resid 21...HD170 - 194170 - 194
281SERSERVALVAL(chain H and (resid 3 through 19 or resid 21...HD196 - 214196 - 214
291HISHISPROPRO(chain H and (resid 3 through 19 or resid 21...HD216 - 229216 - 229
112LYSLYSASPASP(chain A and (resid 1 through 41 or resid 43...AB1 - 4132 - 72
122LEULEUASPASP(chain A and (resid 1 through 41 or resid 43...AB43 - 13674 - 167
132GLUGLUPHEPHE(chain A and (resid 1 through 41 or resid 43...AB138 - 169169 - 200
142TYRTYRGLYGLY(chain A and (resid 1 through 41 or resid 43...AB171 - 174202 - 205
152LYSLYSLYSLYS(chain A and (resid 1 through 41 or resid 43...AB175206
162LYSLYSASNASN(chain A and (resid 1 through 41 or resid 43...AB1 - 36732 - 398
172LYSLYSASNASN(chain A and (resid 1 through 41 or resid 43...AB1 - 36732 - 398
182LYSLYSASNASN(chain A and (resid 1 through 41 or resid 43...AB1 - 36732 - 398
192LYSLYSASNASN(chain A and (resid 1 through 41 or resid 43...AB1 - 36732 - 398
212LYSLYSASPASP(chain B and (resid 1 through 41 or resid 43...BA1 - 4132 - 72
222LEULEUASPASP(chain B and (resid 1 through 41 or resid 43...BA43 - 13674 - 167
232GLUGLUPHEPHE(chain B and (resid 1 through 41 or resid 43...BA138 - 169169 - 200
242TYRTYRALAALA(chain B and (resid 1 through 41 or resid 43...BA171 - 312202 - 343
252ASPASPLEULEU(chain B and (resid 1 through 41 or resid 43...BA314 - 361345 - 392
262LYSLYSLYSLYS(chain B and (resid 1 through 41 or resid 43...BA362393
272LYSLYSASNASN(chain B and (resid 1 through 41 or resid 43...BA1 - 36732 - 398
282LYSLYSASNASN(chain B and (resid 1 through 41 or resid 43...BA1 - 36732 - 398
292LYSLYSASNASN(chain B and (resid 1 through 41 or resid 43...BA1 - 36732 - 398
2102LYSLYSASNASN(chain B and (resid 1 through 41 or resid 43...BA1 - 36732 - 398
2112LYSLYSASNASN(chain B and (resid 1 through 41 or resid 43...BA1 - 36732 - 398
2122LYSLYSASNASN(chain B and (resid 1 through 41 or resid 43...BA1 - 36732 - 398
113SERSERSERSER(chain D and (resid 1 through 10 or resid 12...DE1 - 101 - 10
123LEULEULEULEU(chain D and (resid 1 through 10 or resid 12...DE1212
133ALAALAGLYGLY(chain D and (resid 1 through 10 or resid 12...DE14 - 6514 - 65
143ARGARGGLNGLN(chain D and (resid 1 through 10 or resid 12...DE67 - 15767 - 157
153GLYGLYTHRTHR(chain D and (resid 1 through 10 or resid 12...DE159 - 166159 - 166
163GLNGLNALAALA(chain D and (resid 1 through 10 or resid 12...DE168 - 195168 - 195
173GLUGLUSERSER(chain D and (resid 1 through 10 or resid 12...DE197 - 204197 - 204
183PROPROCYSCYS(chain D and (resid 1 through 10 or resid 12...DE206 - 216206 - 216
213SERSERSERSER(chain L and (resid 1 through 10 or resid 12...LF1 - 101 - 10
223LEULEULEULEU(chain L and (resid 1 through 10 or resid 12...LF1212
233ALAALAGLYGLY(chain L and (resid 1 through 10 or resid 12...LF14 - 6514 - 65
243ARGARGGLNGLN(chain L and (resid 1 through 10 or resid 12...LF67 - 15767 - 157
253GLYGLYTHRTHR(chain L and (resid 1 through 10 or resid 12...LF159 - 166159 - 166
263GLNGLNALAALA(chain L and (resid 1 through 10 or resid 12...LF168 - 195168 - 195
273GLUGLUSERSER(chain L and (resid 1 through 10 or resid 12...LF197 - 204197 - 204
283PROPROCYSCYS(chain L and (resid 1 through 10 or resid 12...LF206 - 216206 - 216

NCS ensembles :
ID
1
2
3

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Components

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Antibody , 2 types, 4 molecules CHDL

#2: Antibody sAB Heavy Chain


Mass: 25478.369 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pRH2.2 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21
#3: Antibody sAB Light Chain


Mass: 23604.180 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pRH2.2 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21

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Protein / Sugars , 2 types, 4 molecules BA

#1: Protein Maltose-binding periplasmic protein / MBP / MMBP / Maltodextrin-binding protein


Mass: 44175.613 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: malE, b4034, JW3994 / Plasmid: pHFT2 / Details (production host): N-terminal 10xHis, Flag, TEV / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0AEX9
#4: Polysaccharide alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose / alpha-maltose


Type: oligosaccharide, Oligosaccharide / Class: Nutrient / Mass: 342.297 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: oligosaccharide / References: alpha-maltose
DescriptorTypeProgram
DGlcpa1-4DGlcpa1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1a_1-5]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][a-D-Glcp]{[(4+1)][a-D-Glcp]{}}LINUCSPDB-CARE

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Non-polymers , 4 types, 243 molecules

#5: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Cl
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO4
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 221 / 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: 2.58 Å3/Da / Density % sol: 52.34 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 0.2 M KSCN and 18% PEG 3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9791 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: May 12, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9791 Å / Relative weight: 1
ReflectionResolution: 2.6→19.938 Å / Num. obs: 57286 / % possible obs: 99.5 % / Observed criterion σ(I): -3 / Redundancy: 6.514 % / Biso Wilson estimate: 44.42 Å2 / CC1/2: 0.991 / Rmerge(I) obs: 0.2 / Rrim(I) all: 0.218 / Χ2: 0.944 / Net I/σ(I): 8.41
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
2.6-2.76.9561.381.7460820.6311.49100
2.7-2.86.8891.0772.1952530.7131.165100
2.8-2.96.8290.8352.8545340.8020.90499.9
2.9-36.5850.6463.4539880.8520.70199.8
3-46.5090.2846.94214260.9710.30999.6
4-55.5160.08515.675920.9920.09598
5-66.9450.08618.0935000.9960.09399.8
6-106.5630.07319.7538010.9970.07999.8
10-156.5670.05626.167670.9980.06199.4
15-205.7680.06621.881980.9960.07298.5
19.938-204.80.0522.321450.9970.05589

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Processing

Software
NameVersionClassification
XSCALEdata scaling
PHENIXrefinement
PDB_EXTRACT3.22data extraction
MD2data collection
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3PGF

3pgf


Resolution: 2.6→19.938 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.45
RfactorNum. reflection% reflection
Rfree0.2588 2864 5.01 %
Rwork0.2121 --
obs0.2144 57135 99.53 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 159.3 Å2 / Biso mean: 53.9958 Å2 / Biso min: 18.61 Å2
Refinement stepCycle: final / Resolution: 2.6→19.938 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12388 0 139 223 12750
Biso mean--56.7 43.22 -
Num. residues----1614
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00312957
X-RAY DIFFRACTIONf_angle_d0.54317659
X-RAY DIFFRACTIONf_chiral_restr0.0431947
X-RAY DIFFRACTIONf_plane_restr0.0042238
X-RAY DIFFRACTIONf_dihedral_angle_d12.6087758
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11C1857X-RAY DIFFRACTION7.695TORSIONAL
12H1857X-RAY DIFFRACTION7.695TORSIONAL
21A3358X-RAY DIFFRACTION7.695TORSIONAL
22B3358X-RAY DIFFRACTION7.695TORSIONAL
31D1910X-RAY DIFFRACTION7.695TORSIONAL
32L1910X-RAY DIFFRACTION7.695TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.6-2.64480.33871990.293726692868100
2.6448-2.69270.32651790.293626352814100
2.6927-2.74440.33981390.276126482787100
2.7444-2.80030.33171130.275327592872100
2.8003-2.8610.31281440.266927182862100
2.861-2.92730.27451260.254426872813100
2.9273-3.00030.28851390.240427072846100
3.0003-3.08110.27981700.251826522822100
3.0811-3.17150.24121510.227126802831100
3.1715-3.27340.28181150.214527662881100
3.2734-3.38990.26711360.21326742810100
3.3899-3.52490.25261250.191127742899100
3.5249-3.68430.27181040.189327232827100
3.6843-3.87720.27131370.19382736287399
3.8772-4.11820.23991620.1932606276898
4.1182-4.43290.21991250.18722676280198
4.4329-4.87310.23571540.18642709286398
4.8731-5.56480.22141420.204927602902100
5.5648-6.96110.28331760.22828012977100
6.9611-19.93890.21021280.186428913019100
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)
16.5692.26692.85192.61271.91872.2858-0.29411.1356-1.2065-0.63580.04960.17560.9691-1.0022-0.060.6907-0.3245-0.08260.9671-0.19070.7266-44.685-0.56161.567
22.4532-0.1678-0.56880.78930.15443.3956-0.06750.32110.0851-0.05420.10210.23270.0808-0.6725-0.0330.2916-0.0192-0.03620.4190.01630.4673-39.30914.33678.208
36.9455-2.0192.16133.96640.22855.38630.2711-0.06370.7439-0.0724-0.38220.4351-1.4173-1.30440.2730.81390.16950.19530.5261-0.0060.6719-37.43330.08823.191
44.9754-0.78610.76141.37150.90664.66910.0934-0.19330.51660.2748-0.01460.41560.0806-1.0198-0.06840.5077-0.02910.1030.45130.0140.3954-32.8514.58228.179
53.16650.4499-0.93251.25930.24884.4053-0.20350.9194-0.2035-0.26110.25720.199-0.1012-0.5033-0.110.456-0.11810.03230.6288-0.05860.4172-26.63411.578-3.837
62.70130.26910.11590.8549-0.17634.4764-0.07350.4115-0.3220.05460.2671-0.06120.31410.307-0.16190.5044-0.07590.03910.3601-0.09160.4182-18.2966.7448.152
73.4559-0.1134-0.52171.74980.77615.1165-0.0260.61270.0595-0.11110.06170.1978-0.0555-0.7841-0.10170.3683-0.06590.03070.50910.06950.3466-31.29214.3556.134
83.20810.0553-0.13851.81240.76914.9192-0.04020.17940.10020.0171-0.00940.39850.067-1.33840.10450.4184-0.05340.08520.73090.0760.5028-41.73414.48316.066
95.4139-0.8968-2.33080.62852.22567.89-0.07440.1803-0.0220.11540.5271-0.3760.260.7663-0.34970.459-0.017-0.00930.4574-0.11780.4335-10.719.65514.229
103.4308-0.2102-5.34841.8-0.66768.8672-0.1692-0.1054-0.41060.1788-0.0024-0.10820.08030.40330.62170.27490.0721-0.02610.55620.09150.442229.688-20.20580.855
114.3131-1.0147-5.77891.12551.09157.83070.36870.0499-0.2753-0.1249-0.39460.0948-0.52390.25570.03190.35680.0287-0.06150.31560.06250.375722.453-13.39688.637
129.48283.64693.0993.51121.19074.59920.1203-1.20860.69790.6637-0.577-0.4322-0.67350.12840.46040.6049-0.136-0.08730.36210.01650.508729.633-7.37786.233
137.045-0.1053-2.45740.4758-0.83654.5942-0.2747-0.50110.14840.08770.0781-0.226-0.14460.69140.190.3287-0.0435-0.03110.3067-0.01570.419124.815-14.60187.744
146.19442.5549-6.2322.9237-1.10287.4563-0.8891-1.1115-1.4333-0.13330.4658-0.06990.53741.07511.06280.4330.1891-0.0620.66260.12750.490735.752-21.589.103
155.07230.567-0.48482.9583-0.30464.32310.3326-0.10570.3161-0.0030.6114-0.0631-1.0421.3320.28590.5746-0.34520.06731.0021-0.00630.509240.09238.437.879
166.12491.12351.29581.65040.81366.2432-0.34630.45850.4364-0.3768-0.30880.152-0.14341.06960.06620.6551-0.01240.06450.72630.00550.412733.33133.60927.308
174.82330.8368-1.66722.5861-0.98641.768-0.5009-0.1754-0.9967-0.4984-0.7504-1.1898-0.11891.25180.32110.53280.00840.12971.01110.08110.649344.90125.64531.349
182.86530.4964-0.74092.5384-0.92873.6977-0.01470.8007-0.4536-0.26010.0822-0.6584-0.20131.41060.1970.4525-0.14230.07790.8585-0.03450.339737.09632.40229.986
192.6545-1.3532-1.03043.264-3.13095.61690.0961-0.45870.02660.6428-0.3014-0.983-1.12781.66710.52460.5769-0.4280.08561.67370.18340.881449.34238.74333.429
207.71611.8971-2.17291.9896-1.35833.4134-0.05080.0223-1.0512-0.2896-0.1279-0.49180.1134-0.06280.10730.46030.03630.0290.1613-0.02620.37272.302-5.36259.082
214.0903-1.5279-1.00764.13710.32061.3312-0.01540.4551-0.1858-0.1219-0.0010.14390.268-0.14020.01070.2935-0.008-0.01620.1589-0.01070.2995-7.231-2.09560.064
224.99712.75060.29174.86060.97176.37790.04780.16370.40150.1179-0.2349-0.64910.21710.95490.15510.20370.022-0.00490.2507-0.0190.2536-0.7113.41168.678
232.6974-0.5420.52911.53730.90651.267-0.06730.03270.116-0.19340.002-0.0371-0.1571-0.07750.06480.4295-0.00010.00310.20970.03220.3207-2.4484.08959.518
243.8514-2.25080.14091.5704-0.36060.1889-0.09090.1106-0.15070.1939-0.01120.05280.0804-0.02130.09530.4258-0.0279-0.07250.2116-0.03290.3191-1.506-2.20866.637
256.32810.2896-1.54353.98822.29693.15930.2905-1.0221-0.6660.6478-0.4867-0.39130.57791.24170.16710.4098-0.018-0.1330.37690.06280.375524.466-23.47580.33
262.4706-1.47230.77251.12470.56765.95280.013-0.0540.1885-0.08290.05160.4286-0.0702-0.0025-0.06770.31430.02580.00320.16580.04960.265716.662-17.06972.718
273.45160.7396-0.76134.7691-6.39388.80110.3869-0.3332-0.44140.33550.1357-0.19840.4121-0.0347-0.33340.4396-0.0678-0.1160.29070.12970.399219.812-24.93779.605
285.6384-0.2594-0.15668.3444-3.61082.4304-0.02180.25-0.45260.4546-0.2676-0.2416-0.35910.16330.20570.40260.0247-0.01940.1712-0.00070.32718.425-25.90968.66
295.1512-0.73752.23265.8752-3.9085.21870.0346-0.30870.0376-0.1678-0.132-1.3390.826-0.2111-0.0550.38830.0147-0.08050.292-0.02420.500924.534-26.92368.722
305.20390.0322.66081.58383.13727.5126-0.20010.85541.4509-0.5846-0.6222-0.2918-0.8458-0.33950.35140.65860.01160.1340.32890.12370.5658-3.17535.68838.936
318.0903-1.32964.33392.1253-0.67755.00640.3615-0.4674-0.0155-0.163-0.1380.04220.1376-0.502-0.13620.43680.04310.04050.148-0.01680.2413-0.51626.50946.53
324.6016-0.5641.58184.11440.23255.0348-0.00570.966-0.8775-0.28150.061-0.7361-0.36430.7369-0.02620.3991-0.0122-0.01140.365-0.05170.38995.37322.21636.882
334.58690.92230.54141.1073-0.07412.60410.15490.108-0.50160.1053-0.0672-0.17360.0416-0.05040.05280.5410.03070.0070.1454-0.03880.411-4.16119.09743.83
344.14590.98682.14991.14320.48883.19260.53460.5539-0.3813-0.4441-0.25830.1330.53670.2953-0.20930.5899-0.0404-0.04270.3204-0.01890.28285.54921.07542.025
352.04080.73791.38010.35710.82981.95430.15870.1327-0.3089-0.2288-0.1018-0.26020.0780.432-0.0520.60620.02310.03010.27880.01210.4285-14.33217.83929.627
363.63640.35453.70291.3040.86574.7078-0.02710.13040.00170.0327-0.12940.4612-0.44970.01040.23070.4872-0.00780.01260.24220.05690.32323.32527.51737.298
372.7151-0.53781.37162.20681.49853.73730.0657-0.01750.28540.15380.0355-0.1069-0.26841.2734-0.1470.2709-0.0454-0.04090.4357-0.04140.376630.43534.98546.894
385.11072.7313-0.63372.768-2.03395.3048-0.01990.73780.2775-0.3020.3267-0.0956-0.3746-0.1635-0.23250.4674-0.07050.01420.37020.01370.382928.19736.44141.948
393.49280.43090.34983.0909-1.99024.9554-0.04590.47580.3711-0.61530.25920.1609-0.49380.1986-0.21580.6003-0.11810.03550.34970.10560.349926.55938.87437.649
402.04940.85140.34722.4341-1.46691.3031-0.28630.24170.9831-0.15920.38310.0347-1.55240.54390.01081.1884-0.5069-0.0251.20250.31761.298434.85856.36433.666
412.95671.3483-0.73393.2528-3.54084.24760.10720.55650.7199-0.34420.1430.1473-1.79880.0813-0.29160.7635-0.12940.09560.34160.03820.391726.43644.42846.521
424.05960.06560.20155.6195-2.36355.2858-0.3801-0.66260.4808-0.09290.2916-0.92510.25240.4465-0.00440.36640.0942-0.04280.4649-0.11520.2763-3.142-0.02388.309
433.8576-0.1091-0.07851.3977-1.9953.1399-0.1371-0.29230.00280.40210.21360.0345-0.0868-0.0189-0.10620.33230.0124-0.00760.2056-0.03560.2761-11.333-0.84982.924
441.89252.7148-0.75717.3302-5.28165.4048-0.0189-0.4295-0.2833-0.0656-0.00630.19790.3670.27760.03480.33750.15440.04320.38660.020.3592-6.494-7.68584.494
453.3526-0.3071-0.07010.8482-1.35412.1503-0.3510.09610.39340.30920.1470.2076-0.43750.09180.24730.3299-0.013-0.09290.2203-0.05160.3841-7.4058.85176.144
462.35890.58331.44023.4814-3.42155.19980.7758-0.10610.1261-0.8794-0.6156-0.07930.26090.4901-0.18650.3970.1171-0.00790.2972-0.01690.33023.734-13.59193.71
472.00671.9254-0.17529.44742.16343.6740.0218-0.5351-0.92890.5775-0.4306-0.26-0.13570.2829-0.11840.54720.1337-0.11030.8298-0.18470.45256.44610.72524.787
484.14672.9218-0.75316.4317-0.50710.1764-0.06361.4114-0.3256-0.2770.3791-0.253-0.07790.0086-0.26730.7001-0.02780.02760.7753-0.07780.305811.91323.93313.619
494.0443-0.6788-1.23121.6636-0.07885.1325-0.36120.918-0.6267-0.52120.5352-0.2755-0.25080.32940.1150.5282-0.01770.00150.3915-0.11070.37340.6517.77822.35
502.880.5075-1.19561.9215-0.64581.13680.0680.23760.41270.47480.4382-0.2156-0.53380.68560.0380.4745-0.091-0.04280.6196-0.14450.18684.88930.63326.659
514.74251.6824-1.11551.337-0.92414.06970.34170.99390.393-0.1542-0.30850.0798-0.0526-0.4074-0.16980.57520.0361-0.05650.5352-0.00160.386-4.06329.26117.817
527.60960.1528-1.22710.41431.09263.1861-0.45011.3095-1.23020.01090.3805-0.1931-0.21620.2040.08070.6206-0.08310.04670.7197-0.19620.26591.98120.01312.938
534.34831.798-2.5473.2132-0.23855.55060.24071.21540.4691-0.10110.1302-0.3224-1.0780.6685-0.25210.9335-0.1884-0.01320.9003-0.02410.50269.57735.0315.168
542.7679-1.2433-0.87541.6142-1.0742.33110.13510.2363-0.7112-0.11470.21280.3687-0.07081.00390.07950.5375-0.1624-0.04920.5039-0.16540.30275.34621.53524.372
556.67280.7556-1.35081.18950.12195.4878-0.5319-0.1239-0.5143-0.47140.4235-0.15590.91080.18670.16280.51330.05390.00570.294-0.08190.47860.54513.88527.409
563.6390.4473-1.35081.526-0.31640.5168-0.59451.2805-0.4405-0.5247-0.05780.2351-0.7788-0.4695-0.01660.7266-0.30580.01920.88730.06810.268921.19733.14515.402
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN B AND RESID 1:42 )B1 - 42
2X-RAY DIFFRACTION2( CHAIN B AND RESID 43:367 )B43 - 367
3X-RAY DIFFRACTION3( CHAIN A AND RESID 1:42 )A1 - 42
4X-RAY DIFFRACTION4( CHAIN A AND RESID 43:105 )A43 - 105
5X-RAY DIFFRACTION5( CHAIN A AND RESID 106:153 )A106 - 153
6X-RAY DIFFRACTION6( CHAIN A AND RESID 154:218 )A154 - 218
7X-RAY DIFFRACTION7( CHAIN A AND RESID 219:272 )A219 - 272
8X-RAY DIFFRACTION8( CHAIN A AND RESID 273:333 )A273 - 333
9X-RAY DIFFRACTION9( CHAIN A AND RESID 334:367 )A334 - 367
10X-RAY DIFFRACTION10( CHAIN D AND RESID 113:130 )D113 - 130
11X-RAY DIFFRACTION11( CHAIN D AND RESID 131:152 )D131 - 152
12X-RAY DIFFRACTION12( CHAIN D AND RESID 153:165 )D153 - 165
13X-RAY DIFFRACTION13( CHAIN D AND RESID 166:206 )D166 - 206
14X-RAY DIFFRACTION14( CHAIN D AND RESID 207:216 )D207 - 216
15X-RAY DIFFRACTION15( CHAIN L AND RESID 113:130 )L113 - 130
16X-RAY DIFFRACTION16( CHAIN L AND RESID 131:146 )L131 - 146
17X-RAY DIFFRACTION17( CHAIN L AND RESID 147:160 )L147 - 160
18X-RAY DIFFRACTION18( CHAIN L AND RESID 161:206 )L161 - 206
19X-RAY DIFFRACTION19( CHAIN L AND RESID 207:216 )L207 - 216
20X-RAY DIFFRACTION20( CHAIN C AND RESID 3:20 )C3 - 20
21X-RAY DIFFRACTION21( CHAIN C AND RESID 21:42 )C21 - 42
22X-RAY DIFFRACTION22( CHAIN C AND RESID 43:55 )C43 - 55
23X-RAY DIFFRACTION23( CHAIN C AND RESID 56:102 )C56 - 102
24X-RAY DIFFRACTION24( CHAIN C AND RESID 103:140 )C103 - 140
25X-RAY DIFFRACTION25( CHAIN C AND RESID 141:161 )C141 - 161
26X-RAY DIFFRACTION26( CHAIN C AND RESID 162:191 )C162 - 191
27X-RAY DIFFRACTION27( CHAIN C AND RESID 192:205 )C192 - 205
28X-RAY DIFFRACTION28( CHAIN C AND RESID 206:219 )C206 - 219
29X-RAY DIFFRACTION29( CHAIN C AND RESID 220:230 )C220 - 230
30X-RAY DIFFRACTION30( CHAIN H AND RESID 3:10 )H3 - 10
31X-RAY DIFFRACTION31( CHAIN H AND RESID 11:35 )H11 - 35
32X-RAY DIFFRACTION32( CHAIN H AND RESID 36:47 )H36 - 47
33X-RAY DIFFRACTION33( CHAIN H AND RESID 48:86 )H48 - 86
34X-RAY DIFFRACTION34( CHAIN H AND RESID 87:102 )H87 - 102
35X-RAY DIFFRACTION35( CHAIN H AND RESID 103:113 )H103 - 113
36X-RAY DIFFRACTION36( CHAIN H AND RESID 114:127 )H114 - 127
37X-RAY DIFFRACTION37( CHAIN H AND RESID 128:143 )H128 - 143
38X-RAY DIFFRACTION38( CHAIN H AND RESID 151:166 )H151 - 166
39X-RAY DIFFRACTION39( CHAIN H AND RESID 167:200 )H167 - 200
40X-RAY DIFFRACTION40( CHAIN H AND RESID 201:209 )H201 - 209
41X-RAY DIFFRACTION41( CHAIN H AND RESID 210:229 )H210 - 229
42X-RAY DIFFRACTION42( CHAIN D AND RESID 1:19 )D1 - 19
43X-RAY DIFFRACTION43( CHAIN D AND RESID 20:76 )D20 - 76
44X-RAY DIFFRACTION44( CHAIN D AND RESID 77:91 )D77 - 91
45X-RAY DIFFRACTION45( CHAIN D AND RESID 92:104 )D92 - 104
46X-RAY DIFFRACTION46( CHAIN D AND RESID 105:112 )D105 - 112
47X-RAY DIFFRACTION47( CHAIN L AND RESID 1:8 )L1 - 8
48X-RAY DIFFRACTION48( CHAIN L AND RESID 9:26 )L9 - 26
49X-RAY DIFFRACTION49( CHAIN L AND RESID 27:39 )L27 - 39
50X-RAY DIFFRACTION50( CHAIN L AND RESID 40:49 )L40 - 49
51X-RAY DIFFRACTION51( CHAIN L AND RESID 50:62 )L50 - 62
52X-RAY DIFFRACTION52( CHAIN L AND RESID 63:76 )L63 - 76
53X-RAY DIFFRACTION53( CHAIN L AND RESID 77:85 )L77 - 85
54X-RAY DIFFRACTION54( CHAIN L AND RESID 86:91 )L86 - 91
55X-RAY DIFFRACTION55( CHAIN L AND RESID 92:104 )L92 - 104
56X-RAY DIFFRACTION56( CHAIN L AND RESID 105:112 )L105 - 112

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