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- PDB-5iue: Human leukocyte antigen F (HLA-F) presents peptides and regulates... -

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Basic information

Entry
Database: PDB / ID: 5iue
TitleHuman leukocyte antigen F (HLA-F) presents peptides and regulates immunity through interactions with NK-cell receptors
Components
  • Beta-2-microglobulin
  • Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP
  • cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
KeywordsPROTEIN BINDING / MHC-Ib / IMMUNE SYSTEM / PEPTIDE BINDING PROTEIN
Function / homology
Function and homology information


negative regulation of natural killer cell cytokine production / negative regulation of natural killer cell degranulation / positive regulation of natural killer cell degranulation / antigen processing and presentation of exogenous peptide antigen via MHC class Ib / MHC class Ib protein complex / negative regulation of T cell cytokine production / positive regulation of natural killer cell cytokine production / TAP2 binding / TAP1 binding / negative regulation of natural killer cell mediated cytotoxicity ...negative regulation of natural killer cell cytokine production / negative regulation of natural killer cell degranulation / positive regulation of natural killer cell degranulation / antigen processing and presentation of exogenous peptide antigen via MHC class Ib / MHC class Ib protein complex / negative regulation of T cell cytokine production / positive regulation of natural killer cell cytokine production / TAP2 binding / TAP1 binding / negative regulation of natural killer cell mediated cytotoxicity / beta-2-microglobulin binding / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent / antigen processing and presentation of endogenous peptide antigen via MHC class Ib / 14-3-3 protein binding / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / transferrin transport / cellular response to iron ion / Endosomal/Vacuolar pathway / lumenal side of endoplasmic reticulum membrane / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / peptide antigen assembly with MHC class II protein complex / cellular response to iron(III) ion / MHC class II protein complex / negative regulation of forebrain neuron differentiation / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of iron ion transport / regulation of erythrocyte differentiation / HFE-transferrin receptor complex / response to molecule of bacterial origin / MHC class I peptide loading complex / T cell mediated cytotoxicity / positive regulation of T cell cytokine production / antigen processing and presentation of endogenous peptide antigen via MHC class I / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / MHC class I protein complex / positive regulation of T cell activation / peptide antigen binding / positive regulation of receptor-mediated endocytosis / negative regulation of neurogenesis / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / multicellular organismal-level iron ion homeostasis / specific granule lumen / phagocytic vesicle membrane / recycling endosome membrane / Interferon gamma signaling / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / MHC class II protein complex binding / Interferon alpha/beta signaling / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / positive regulation of cellular senescence / tertiary granule lumen / DAP12 signaling / T cell differentiation in thymus / negative regulation of neuron projection development / ER-Phagosome pathway / protein refolding / early endosome membrane / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / immune response / endoplasmic reticulum lumen / Amyloid fiber formation / signaling receptor binding / Golgi membrane / lysosomal membrane / external side of plasma membrane / focal adhesion / Neutrophil degranulation / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / cell surface / endoplasmic reticulum / Golgi apparatus / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : ...MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F / HLA class I histocompatibility antigen, alpha chain F / Beta-2-microglobulin
Similarity search - Component
Biological speciesHomo sapiens (human)
Trichoplusia ni (cabbage looper)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.62 Å
AuthorsDulberger, C.L. / Adams, E.J.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01AI073922 United States
CitationJournal: Immunity / Year: 2017
Title: Human Leukocyte Antigen F Presents Peptides and Regulates Immunity through Interactions with NK Cell Receptors.
Authors: Dulberger, C.L. / McMurtrey, C.P. / Holzemer, A. / Neu, K.E. / Liu, V. / Steinbach, A.M. / Garcia-Beltran, W.F. / Sulak, M. / Jabri, B. / Lynch, V.J. / Altfeld, M. / Hildebrand, W.H. / Adams, E.J.
History
DepositionMar 17, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 14, 2017Provider: repository / Type: Initial release
Revision 1.1Jul 5, 2017Group: Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Sep 27, 2017Group: Author supporting evidence / Refinement description / Category: pdbx_audit_support / software / Item: _pdbx_audit_support.funding_organization
Revision 1.3Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.5Sep 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
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.6Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
B: Beta-2-microglobulin
E: cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
F: Beta-2-microglobulin
G: cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
H: Beta-2-microglobulin
I: cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
J: Beta-2-microglobulin
K: Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP
L: Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP
M: Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP
N: Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)215,83213
Polymers215,61012
Non-polymers2211
Water4,756264
1
A: cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
B: Beta-2-microglobulin
K: Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP


Theoretical massNumber of molelcules
Total (without water)53,9033
Polymers53,9033
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4040 Å2
ΔGint-17 kcal/mol
Surface area19160 Å2
MethodPISA
2
E: cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
F: Beta-2-microglobulin
L: Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP


Theoretical massNumber of molelcules
Total (without water)53,9033
Polymers53,9033
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4020 Å2
ΔGint-9 kcal/mol
Surface area18990 Å2
MethodPISA
3
G: cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
H: Beta-2-microglobulin
M: Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP


Theoretical massNumber of molelcules
Total (without water)53,9033
Polymers53,9033
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3910 Å2
ΔGint-14 kcal/mol
Surface area18800 Å2
MethodPISA
4
I: cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F
J: Beta-2-microglobulin
N: Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)54,1244
Polymers53,9033
Non-polymers2211
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4040 Å2
ΔGint-18 kcal/mol
Surface area19240 Å2
MethodPISA
Unit cell
Length a, b, c (Å)102.453, 115.324, 168.361
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
cDNA FLJ39643 fis, clone SMINT2004023, highly similar to HLA class I histocompatibility antigen, alphachain F


Mass: 32769.074 Da / Num. of mol.: 4 / Fragment: UNP residues 22-305
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pACgp67a / Cell line (production host): High five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: B3KUD8, UniProt: P30511*PLUS
#2: Protein
Beta-2-microglobulin


Mass: 20060.281 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Plasmid: pACgp67a / Cell line (production host): High five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P61769
#3: Protein/peptide
Peptide LEU-ILE-LEU-ARG-TRP-GLU-GLN-ASP


Mass: 1073.223 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Trichoplusia ni (cabbage looper) / Cell line: High five
#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


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1
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
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 264 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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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: 2.31 Å3/Da / Density % sol: 46.67 % / Description: hexagonal shaped plate crystals
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: PEG 10000, tris-HCl / PH range: 8.5-9

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.03318 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Dec 5, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03318 Å / Relative weight: 1
ReflectionResolution: 2.62→95.144 Å / Num. obs: 60628 / % possible obs: 99.9 % / Redundancy: 6.2 % / CC1/2: 0.992 / Rmerge(I) obs: 0.1322 / Net I/σ(I): 2.5

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Processing

Software
NameVersionClassification
PHENIX(1.10_2155: ???)refinement
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1HSA

1hsa


Resolution: 2.62→95.14 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.63 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.241 3066 5.06 %
Rwork0.197 --
obs0.199 60576 99.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.62→95.14 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12451 0 14 264 12729
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00212819
X-RAY DIFFRACTIONf_angle_d0.67617437
X-RAY DIFFRACTIONf_dihedral_angle_d10.2097597
X-RAY DIFFRACTIONf_chiral_restr0.0441781
X-RAY DIFFRACTIONf_plane_restr0.0042307
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.62-2.6610.32061340.28512559X-RAY DIFFRACTION100
2.661-2.70460.34371440.27372589X-RAY DIFFRACTION100
2.7046-2.75120.33911410.26752582X-RAY DIFFRACTION100
2.7512-2.80130.28361540.26372544X-RAY DIFFRACTION100
2.8013-2.85510.36731410.25642602X-RAY DIFFRACTION100
2.8551-2.91340.31661360.24662576X-RAY DIFFRACTION100
2.9134-2.97680.29311200.23512594X-RAY DIFFRACTION100
2.9768-3.0460.27941110.22492630X-RAY DIFFRACTION100
3.046-3.12220.26411320.21712584X-RAY DIFFRACTION100
3.1222-3.20660.24521520.22272589X-RAY DIFFRACTION100
3.2066-3.3010.27751480.22922582X-RAY DIFFRACTION100
3.301-3.40750.26341280.2192637X-RAY DIFFRACTION100
3.4075-3.52930.23821330.20562589X-RAY DIFFRACTION100
3.5293-3.67060.22871530.18962592X-RAY DIFFRACTION100
3.6706-3.83770.23121500.18912594X-RAY DIFFRACTION100
3.8377-4.040.2271340.17562601X-RAY DIFFRACTION100
4.04-4.29320.19711260.15792662X-RAY DIFFRACTION100
4.2932-4.62460.2151400.14652625X-RAY DIFFRACTION100
4.6246-5.090.18271360.14422639X-RAY DIFFRACTION100
5.09-5.82650.2041280.16832679X-RAY DIFFRACTION100
5.8265-7.34030.22781670.19892683X-RAY DIFFRACTION100
7.3403-95.20630.20571580.18752778X-RAY DIFFRACTION99
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)
13.6159-0.06181.21681.81570.60113.6709-0.08980.19670.5469-0.04940.0683-0.0361-0.74520.22910.13410.4489-0.1051-0.02990.36380.1030.37725.8899-5.2317148.3323
22.80840.30471.14181.56830.92234.25620.01920.5330.0001-0.18930.1282-0.2353-0.10960.7829-0.08220.3384-0.08230.00840.57140.05310.389732.4299-17.6231142.2378
33.56221.3602-0.51333.091-0.71131.9965-0.09080.09-0.1176-0.16230.08440.07720.1387-0.09230.00420.3118-0.0378-0.01730.3948-0.04760.195716.1777-31.0792170.7366
46.5911-1.69460.8893.9487-0.83385.73920.6129-0.1730.78940.01440.3921-0.12960.8717-0.9272-0.9120.231-0.0537-0.02960.40530.06020.37738.6371-19.6773154.3893
51.2176-0.2914-1.48322.6511.31042.1601-0.1503-0.80880.16521.62870.26520.31540.1621-0.02930.23940.89670.03080.13651.3223-0.14150.31889.7662-12.5987178.2629
64.4257-0.6569-2.60436.90612.83387.7642-0.2977-0.50470.3906-0.0086-0.15290.298-0.7647-0.36160.23960.34610.0307-0.02650.5898-0.02440.344610.829-13.4902163.4292
75.5075-5.6255-6.40568.67476.0367.54580.28240.47510.6672-0.5235-0.43490.7497-0.973-0.77170.15340.33560.0873-0.05010.609-0.08230.46095.7178-10.2979154.4552
88.8172-3.2859-7.30535.81171.54026.36290.8548-0.08781.8113-0.2869-0.20010.2854-1.3095-0.7424-1.18540.5580.23290.05950.5739-0.15320.48563.3032-3.4533163.1509
98.6062-3.4344-5.6527.54564.27945.8938-0.1285-0.40140.55460.36060.298-0.10180.0302-0.0228-0.17880.28340.0341-0.08920.29480.07920.358515.3577-12.9478157.2836
107.03220.37411.55832.54444.76339.3087-0.0734-0.423-0.9548-0.0788-0.127-0.14760.3059-1.68890.17760.75360.02860.23021.1065-0.24960.7471-2.0903-10.8186176.0512
114.984-1.5548-1.17080.6962-0.7285.84520.06290.2498-0.05890.0192-0.10260.2557-0.6481-1.15750.03960.32250.0831-0.02720.665-0.05050.54910.4936-14.1777154.3271
129.8761-1.74830.89387.5374-2.04366.48540.1776-0.292-0.66880.69360.30580.995-0.1193-0.014-0.52030.3944-0.12930.02920.70930.10960.50811.1851-18.3767167.884
132.34310.5757-0.28652.6292-0.16764.11790.1678-0.2671-0.77380.1434-0.10390.05610.97460.31340.06240.51560.0159-0.03450.32240.08010.478763.29864.8266189.1099
142.51950.5299-0.59490.65440.48327.46880.1582-0.3015-0.28880.14630.0191-0.11670.50640.6852-0.14090.33970.0672-0.0450.46470.06050.361973.813515.4748193.8393
153.9344-0.82912.66822.2225-1.02723.84030.81240.6452-0.2345-0.5042-0.4364-0.02920.40460.1102-0.32380.3026-0.0120.00740.3466-0.07950.295755.91624.6723163.9391
164.43-1.8360.99243.2738-2.31652.7032-0.0705-0.11730.52140.37380.05280.0045-0.3188-0.23250.02290.34060.03340.02550.339-0.1170.322253.211532.4277167.9104
174.0503-0.71950.24985.12942.1320.9699-0.32340.21890.5443-0.05950.3698-0.4501-0.2039-0.5535-0.11560.22690.06330.03510.59240.03570.157359.917532.4805160.0092
185.61713.639-2.09787.44382.02828.42620.34410.4005-0.15450.62610.01830.21910.2742-0.2295-0.13540.2010.0597-0.01380.3927-0.12210.388847.163819.2653181.5302
190.21850.44870.70860.92091.45712.310.04521.1873-0.5611-1.49750.55550.89370.67840.2395-0.51380.6168-0.2253-0.19161.0089-0.11110.600247.224313.7039158.9958
204.93831.1514.03542.62052.08513.84330.12210.4081-0.6109-0.1360.2983-0.29620.57190.55730.20990.429-0.0858-0.01440.3992-0.0280.468348.672513.5886173.7867
218.57033.638.3743.03814.06858.36370.0523-0.7665-0.5240.2079-0.23460.39831.0376-1.2633-0.60360.4128-0.14840.03760.4635-0.07130.603843.605310.1429182.5668
224.5556-3.53113.72023.5367-2.92173.04051.1495-0.9523-1.3788-0.4455-0.02471.67171.3239-1.3418-0.86640.5442-0.2354-0.17970.67040.02660.584634.68286.2316172.6422
236.31840.78986.53132.70371.45936.85860.3717-0.0185-0.6687-0.4616-0.2012-0.63380.0595-0.0775-0.35970.40560.00780.11310.35110.02760.359754.743411.5249182.7432
248.4894-0.49435.7343.2791-1.5458.7280.03230.7675-0.9675-0.59660.26960.24871.3909-0.0734-0.36460.4118-0.0990.01240.2669-0.07680.469749.29239.7445173.9818
254.9754.9442-3.066.7132-1.94522.6549-0.40731.4932-0.0461-0.35480.31190.3094-0.6976-0.1492-0.040.7854-0.3849-0.22570.9210.05260.787235.476312.783162.0606
264.702-1.01713.70121.406-0.63282.94530.0978-0.6302-0.42090.27480.40310.49640.7298-1.8404-0.41530.4837-0.22330.08610.6319-0.07760.560238.748114.4313183.193
274.0157-0.3371-4.9766.0261-0.73817.916-0.4511.66181.057-0.779-0.4632-0.5106-0.5209-0.15010.47450.35550.0216-0.11170.96180.42170.78239.664419.6381170.3527
282.4590.27870.06932.3148-0.81464.83470.18140.4004-0.324-0.48530.01030.4150.8786-0.0706-0.07790.51470.0851-0.13340.6128-0.18440.482466.520510.1771124.0642
294.6193-0.44260.12472.7271.17582.65290.13420.36380.8255-0.4974-0.0714-0.2752-0.2910.0018-0.06830.30450.0480.07120.39570.09650.434968.299133.8332149.8317
302.9347-0.9634-2.2728.62827.30667.8161-0.29160.4043-0.145-0.5638-0.74310.3432-0.69560.21921.02610.40960.04150.01780.67010.04940.271580.218827.9245123.532
317.06513.3374-1.71439.12811.85591.3579-0.07390.16140.234-0.34470.59190.20730.2106-0.3468-0.44910.4220.09860.00880.7010.02570.246681.262126.4959142.2149
325.29372.23180.11392.14890.47830.15610.6033-0.7205-0.14311.52640.18170.2037-0.3917-0.1498-0.2370.84740.17170.05061.16730.10870.335382.710921.1984157.1845
333.4625-0.72730.26061.07870.76890.726-0.20530.02590.1610.0612-0.0638-0.25940.47610.58330.24240.2640.10320.00030.8507-0.14520.357381.614621.0828142.3174
341.44010.378-1.29673.0501-1.06941.35090.3550.9826-0.4237-0.227-0.3949-0.5180.34491.5803-0.07090.34030.14810.01960.8517-0.03040.450987.856620.3121133.5487
354.96732.88045.65482.49623.04486.52180.708-0.166-0.81480.015-0.366-0.86980.55481.1991-0.34970.49970.0829-0.05371.1216-0.01330.443492.661315.2505142.7924
362.4817-0.6281.94752.9645-0.56476.1210.11640.0812-0.3920.46350.17380.5177-0.18610.0059-0.260.33810.1297-0.02130.6654-0.01610.31572.601619.3177129.54
374.0029-0.49973.05731.62631.43195.9760.1194-0.2619-0.39690.19460.1018-0.0110.57620.474-0.45860.33670.1786-0.00510.738-0.03990.352882.658617.2286141.9836
384.356-0.29553.75831.47950.54937.504-0.2721-0.60990.18320.38810.3933-0.3318-1.20480.5953-0.1430.5419-0.003-0.18561.1038-0.09170.484594.017425.1953154.862
394.2293-0.67775.1371.90120.01936.63820.04230.13020.4783-0.2099-0.2506-0.5574-0.24161.85660.09560.3119-0.00860.01941.13160.01840.377390.522326.3076133.4071
405.7339-0.5323-0.21237.1983-6.71476.3568-0.20390.5384-0.07140.77550.3529-0.6253-1.33490.9152-0.17050.4245-0.1871-0.06390.6576-0.0580.376688.134129.9636146.3582
415.9075-1.98013.46913.287-2.5646.393-0.13810.23890.57850.154-0.259-0.2776-0.83530.58380.37620.4187-0.02640.0280.4364-0.06690.302734.9874-9.9019206.0732
423.3791-3.70973.38139.2564-5.7466.7571-0.3797-0.67910.47180.56810.5679-0.2479-1.143-0.4076-0.15250.5001-0.05120.06010.5425-0.18160.432133.7036-7.2349217.6626
432.4011-1.03340.32312.4805-1.24265.1023-0.0571-0.31240.05280.22950.12070.3518-0.3626-0.508-0.07130.30790.00040.05540.4874-0.10660.371222.988-16.6735216.1981
443.82240.2930.28823.18051.95092.77010.1562-0.228-0.61330.29950.0555-0.21590.2236-0.0635-0.17920.3091-0.0007-0.05070.3520.05890.297230.0615-35.3789186.4625
452.1290.3749-2.46161.40760.26363.12630.10480.27190.1498-0.36210.09860.0440.21350.556-0.14390.35890.0491-0.01870.6646-0.04530.265243.2675-25.5777194.351
467.61222.2322-6.77331.7837-2.31296.2831-0.1132-0.98880.05150.072-0.277-0.2078-0.18841.80040.10970.35530.0030.00550.7021-0.03170.292449.5206-23.3592203.505
476.7044-1.2477-5.31551.47960.86064.24220.1311-0.29880.19810.1852-0.2427-0.0405-0.01680.8679-1.81720.1677-0.03050.22111.2505-0.26610.275254.612-17.8098194.8331
484.31270.5354-5.49561.3698-1.14089.4296-0.04010.0080.1231-0.1738-0.0793-0.0378-0.05630.38560.11080.2938-0.0316-0.0130.4689-0.07450.301739.815-20.5889200.8677
493.82621.8243-4.32222.5312-1.744.9572-0.083-0.1271-0.3386-0.4851-0.2268-0.58650.79921.37240.43460.44350.12550.05620.9575-0.030.381853.399-28.3759196.2487
507.5892-4.135.12129.2131-5.35994.40890.3887-0.2643-0.4551-1.00520.14160.2890.8830.5973-0.40450.43760.07530.05660.6152-0.06090.312149.3799-31.554189.9796
516.95182.673-4.93944.2461-1.45073.5741-0.40571.3407-0.2544-0.8830.3154-1.4764-0.35490.102-0.01950.7586-0.09270.03420.39890.14850.649232.4558-8.9933138.9012
528.46543.10221.11215.6152-4.67815.93570.0764-1.7215-0.51030.2716-0.5409-0.904-1.40810.05980.26520.68310.1799-0.190.5841-0.0690.670770.8135.7823197.0713
538.0211-3.3129-0.56874.66444.5235.62711.26940.7157-1.1607-0.84-0.75521.75940.3829-0.8446-0.04740.72760.0344-0.11480.3913-0.20860.768765.2676.4371117.7849
543.76131.42081.0062.63942.1943.80620.3854-0.93811.2991-0.4095-0.4644-0.010.08640.0987-0.1030.61250.14860.05640.4144-0.35410.642727.3852-8.3949219.3517
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'A' AND (RESID 2 THROUGH 84 )
2X-RAY DIFFRACTION2CHAIN 'A' AND (RESID 85 THROUGH 174 )
3X-RAY DIFFRACTION3CHAIN 'A' AND (RESID 175 THROUGH 276 )
4X-RAY DIFFRACTION4CHAIN 'B' AND (RESID 0 THROUGH 11 )
5X-RAY DIFFRACTION5CHAIN 'B' AND (RESID 12 THROUGH 19 )
6X-RAY DIFFRACTION6CHAIN 'B' AND (RESID 20 THROUGH 30 )
7X-RAY DIFFRACTION7CHAIN 'B' AND (RESID 31 THROUGH 41 )
8X-RAY DIFFRACTION8CHAIN 'B' AND (RESID 42 THROUGH 51 )
9X-RAY DIFFRACTION9CHAIN 'B' AND (RESID 52 THROUGH 71 )
10X-RAY DIFFRACTION10CHAIN 'B' AND (RESID 72 THROUGH 77 )
11X-RAY DIFFRACTION11CHAIN 'B' AND (RESID 78 THROUGH 90 )
12X-RAY DIFFRACTION12CHAIN 'B' AND (RESID 91 THROUGH 99 )
13X-RAY DIFFRACTION13CHAIN 'E' AND (RESID 2 THROUGH 103 )
14X-RAY DIFFRACTION14CHAIN 'E' AND (RESID 104 THROUGH 174 )
15X-RAY DIFFRACTION15CHAIN 'E' AND (RESID 175 THROUGH 197 )
16X-RAY DIFFRACTION16CHAIN 'E' AND (RESID 198 THROUGH 262 )
17X-RAY DIFFRACTION17CHAIN 'E' AND (RESID 263 THROUGH 276 )
18X-RAY DIFFRACTION18CHAIN 'F' AND (RESID 1 THROUGH 11 )
19X-RAY DIFFRACTION19CHAIN 'F' AND (RESID 12 THROUGH 19 )
20X-RAY DIFFRACTION20CHAIN 'F' AND (RESID 20 THROUGH 30 )
21X-RAY DIFFRACTION21CHAIN 'F' AND (RESID 31 THROUGH 41 )
22X-RAY DIFFRACTION22CHAIN 'F' AND (RESID 42 THROUGH 46 )
23X-RAY DIFFRACTION23CHAIN 'F' AND (RESID 47 THROUGH 61 )
24X-RAY DIFFRACTION24CHAIN 'F' AND (RESID 62 THROUGH 71 )
25X-RAY DIFFRACTION25CHAIN 'F' AND (RESID 72 THROUGH 77 )
26X-RAY DIFFRACTION26CHAIN 'F' AND (RESID 78 THROUGH 90 )
27X-RAY DIFFRACTION27CHAIN 'F' AND (RESID 91 THROUGH 99 )
28X-RAY DIFFRACTION28CHAIN 'G' AND (RESID 2 THROUGH 174 )
29X-RAY DIFFRACTION29CHAIN 'G' AND (RESID 175 THROUGH 275 )
30X-RAY DIFFRACTION30CHAIN 'H' AND (RESID 0 THROUGH 5 )
31X-RAY DIFFRACTION31CHAIN 'H' AND (RESID 6 THROUGH 11 )
32X-RAY DIFFRACTION32CHAIN 'H' AND (RESID 12 THROUGH 19 )
33X-RAY DIFFRACTION33CHAIN 'H' AND (RESID 20 THROUGH 30 )
34X-RAY DIFFRACTION34CHAIN 'H' AND (RESID 31 THROUGH 41 )
35X-RAY DIFFRACTION35CHAIN 'H' AND (RESID 42 THROUGH 51 )
36X-RAY DIFFRACTION36CHAIN 'H' AND (RESID 52 THROUGH 61 )
37X-RAY DIFFRACTION37CHAIN 'H' AND (RESID 62 THROUGH 71 )
38X-RAY DIFFRACTION38CHAIN 'H' AND (RESID 72 THROUGH 77 )
39X-RAY DIFFRACTION39CHAIN 'H' AND (RESID 78 THROUGH 90 )
40X-RAY DIFFRACTION40CHAIN 'H' AND (RESID 91 THROUGH 98 )
41X-RAY DIFFRACTION41CHAIN 'I' AND (RESID 1 THROUGH 56 )
42X-RAY DIFFRACTION42CHAIN 'I' AND (RESID 57 THROUGH 84 )
43X-RAY DIFFRACTION43CHAIN 'I' AND (RESID 85 THROUGH 174 )
44X-RAY DIFFRACTION44CHAIN 'I' AND (RESID 175 THROUGH 275 )
45X-RAY DIFFRACTION45CHAIN 'J' AND (RESID 0 THROUGH 30 )
46X-RAY DIFFRACTION46CHAIN 'J' AND (RESID 31 THROUGH 41 )
47X-RAY DIFFRACTION47CHAIN 'J' AND (RESID 42 THROUGH 51 )
48X-RAY DIFFRACTION48CHAIN 'J' AND (RESID 52 THROUGH 71 )
49X-RAY DIFFRACTION49CHAIN 'J' AND (RESID 72 THROUGH 90 )
50X-RAY DIFFRACTION50CHAIN 'J' AND (RESID 91 THROUGH 98 )
51X-RAY DIFFRACTION51CHAIN 'K' AND (RESID 2 THROUGH 8 )
52X-RAY DIFFRACTION52CHAIN 'L' AND (RESID 2 THROUGH 8 )
53X-RAY DIFFRACTION53CHAIN 'M' AND (RESID 2 THROUGH 8 )
54X-RAY DIFFRACTION54CHAIN 'N' AND (RESID 1 THROUGH 8 )

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