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- PDB-5kd7: Crystal Structure of Murine MHC-I H-2Dd in complex with Murine Be... -

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Basic information

Entry
Database: PDB / ID: 5kd7
TitleCrystal Structure of Murine MHC-I H-2Dd in complex with Murine Beta2-Microglobulin and a Variant of Peptide (PV9) of HIV gp120 MN Isolate (IGPGRAFYV)
Components
  • Beta-2-microglobulinBeta-2 microglobulin
  • H-2 class I histocompatibility antigen, D-D alpha chain
  • Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
KeywordsIMMUNE SYSTEM / MAJOR HISTOMPATIBILITY COMPLEX CLASS I / MHC-I / H2-Dd / H-2Dd / HIV peptide / PVI10 / PV9 / GLYCOPROTEIN / IMMUNE RESPONSE
Function / homology
Function and homology information


TAP1 binding / TAP2 binding / positive regulation of antibody-dependent cellular cytotoxicity / regulation of natural killer cell mediated immunity / positive regulation of TRAIL production / antigen processing and presentation of exogenous peptide antigen via MHC class Ib / MHC class Ib protein complex / positive regulation of natural killer cell mediated immunity / positive regulation of natural killer cell cytokine production / natural killer cell lectin-like receptor binding ...TAP1 binding / TAP2 binding / positive regulation of antibody-dependent cellular cytotoxicity / regulation of natural killer cell mediated immunity / positive regulation of TRAIL production / antigen processing and presentation of exogenous peptide antigen via MHC class Ib / MHC class Ib protein complex / positive regulation of natural killer cell mediated immunity / positive regulation of natural killer cell cytokine production / natural killer cell lectin-like receptor binding / natural killer cell tolerance induction / cis-Golgi network membrane / Endosomal/Vacuolar pathway / DAP12 interactions / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / ER-Phagosome pathway / DAP12 signaling / negative regulation of natural killer cell mediated cytotoxicity / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / positive regulation of interleukin-13 production / positive regulation of natural killer cell mediated cytotoxicity / regulation of membrane depolarization / Dectin-2 family / positive regulation of natural killer cell proliferation / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-dependent / positive regulation of immunoglobulin production / TAP complex binding / Golgi medial cisterna / positive regulation of CD8-positive, alpha-beta T cell activation / CD8-positive, alpha-beta T cell activation / positive regulation of interleukin-4 production / positive regulation of CD8-positive, alpha-beta T cell proliferation / CD8 receptor binding / MHC class I protein binding / cellular defense response / endoplasmic reticulum exit site / beta-2-microglobulin binding / TAP binding / positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / protection from natural killer cell mediated cytotoxicity / 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 / positive regulation of establishment of T cell polarity / Neutrophil degranulation / virus-mediated perturbation of host defense response / T cell receptor binding / host cell endosome membrane / 14-3-3 protein binding / lumenal side of endoplasmic reticulum membrane / peptide binding / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / cellular response to iron(III) ion / negative regulation of forebrain neuron differentiation / response to molecule of bacterial origin / regulation of erythrocyte differentiation / regulation of iron ion transport / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / cellular response to iron ion / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / MHC class I protein complex / multicellular organismal-level iron ion homeostasis / positive regulation of T cell mediated cytotoxicity / peptide antigen assembly with MHC class II protein complex / negative regulation of neurogenesis / positive regulation of receptor-mediated endocytosis / MHC class II protein complex / cellular response to nicotine / phagocytic vesicle membrane / peptide antigen binding / positive regulation of cellular senescence / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / negative regulation of epithelial cell proliferation / positive regulation of T cell activation / antimicrobial humoral immune response mediated by antimicrobial peptide / sensory perception of smell / negative regulation of neuron projection development / positive regulation of tumor necrosis factor production / MHC class II protein complex binding / T cell differentiation in thymus / late endosome membrane / iron ion transport / antibacterial humoral response / protein-folding chaperone binding / protein refolding / early endosome membrane / protein homotetramerization / clathrin-dependent endocytosis of virus by host cell / cellular response to lipopolysaccharide / intracellular iron ion homeostasis / defense response to Gram-negative bacterium / amyloid fibril formation / adaptive immune response / learning or memory / viral protein processing / early endosome
Similarity search - Function
Envelope glycoprotein Gp160 / Retroviral envelope protein / Retroviral envelope protein GP41-like / Gp120 core superfamily / Envelope glycoprotein GP120 / Human immunodeficiency virus 1, envelope glycoprotein Gp120 / MHC class I, alpha chain, C-terminal / MHC_I C-terminus / MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 ...Envelope glycoprotein Gp160 / Retroviral envelope protein / Retroviral envelope protein GP41-like / Gp120 core superfamily / Envelope glycoprotein GP120 / Human immunodeficiency virus 1, envelope glycoprotein Gp120 / MHC class I, alpha chain, C-terminal / MHC_I C-terminus / 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 / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Beta-2-microglobulin / H-2 class I histocompatibility antigen, D-D alpha chain / Envelope glycoprotein gp160
Similarity search - Component
Biological speciesMus musculus (house mouse)
Human immunodeficiency virus type 1 group M subtype B
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.35 Å
AuthorsJiang, J. / Natarajan, K. / Margulies, D.
CitationJournal: J. Immunol. / Year: 2018
Title: Effects of Cross-Presentation, Antigen Processing, and Peptide Binding in HIV Evasion of T Cell Immunity.
Authors: Frey, B.F. / Jiang, J. / Sui, Y. / Boyd, L.F. / Yu, B. / Tatsuno, G. / Billeskov, R. / Solaymani-Mohammadi, S. / Berman, P.W. / Margulies, D.H. / Berzofsky, J.A.
History
DepositionJun 7, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 11, 2017Provider: repository / Type: Initial release
Revision 1.1Feb 7, 2018Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Feb 28, 2018Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Feb 19, 2020Group: Derived calculations / Source and taxonomy
Category: entity_src_gen / pdbx_struct_assembly ...entity_src_gen / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop
Item: _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name
Revision 1.4Sep 27, 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: H-2 class I histocompatibility antigen, D-D alpha chain
B: Beta-2-microglobulin
P: Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
C: H-2 class I histocompatibility antigen, D-D alpha chain
D: Beta-2-microglobulin
E: Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
F: H-2 class I histocompatibility antigen, D-D alpha chain
G: Beta-2-microglobulin
H: Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
I: H-2 class I histocompatibility antigen, D-D alpha chain
J: Beta-2-microglobulin
K: Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)179,72821
Polymers179,10912
Non-polymers6199
Water3,963220
1
A: H-2 class I histocompatibility antigen, D-D alpha chain
B: Beta-2-microglobulin
P: Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,9636
Polymers44,7773
Non-polymers1863
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4830 Å2
ΔGint-15 kcal/mol
Surface area19180 Å2
MethodPISA
2
C: H-2 class I histocompatibility antigen, D-D alpha chain
D: Beta-2-microglobulin
E: Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,8394
Polymers44,7773
Non-polymers621
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4300 Å2
ΔGint-23 kcal/mol
Surface area19230 Å2
MethodPISA
3
F: H-2 class I histocompatibility antigen, D-D alpha chain
G: Beta-2-microglobulin
H: Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,0867
Polymers44,7773
Non-polymers3084
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4980 Å2
ΔGint-26 kcal/mol
Surface area19380 Å2
MethodPISA
4
I: H-2 class I histocompatibility antigen, D-D alpha chain
J: Beta-2-microglobulin
K: Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,8394
Polymers44,7773
Non-polymers621
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4360 Å2
ΔGint-22 kcal/mol
Surface area18940 Å2
MethodPISA
Unit cell
Length a, b, c (Å)51.420, 75.360, 120.030
Angle α, β, γ (deg.)93.52, 87.14, 96.50
Int Tables number1
Space group name H-MP1

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Components

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Protein , 2 types, 8 molecules ACFIBDGJ

#1: Protein
H-2 class I histocompatibility antigen, D-D alpha chain / H-2D(D)


Mass: 32005.594 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: H2-D1 / Plasmid: PET21-B / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P01900
#2: Protein
Beta-2-microglobulin / Beta-2 microglobulin


Mass: 11791.545 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: B2m / Plasmid: PET3A / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P01887

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Protein/peptide , 1 types, 4 molecules PEHK

#3: Protein/peptide
Peptide (PV9) of HIV gp120 MN isolate (IGPGRAFYV)


Mass: 980.141 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus type 1 group M subtype B (isolate MN)
Production host: synthetic construct (others) / References: UniProt: P05877*PLUS

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Non-polymers , 3 types, 229 molecules

#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C2H6O2
#5: 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
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 220 / 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: 2.57 Å3/Da / Density % sol: 52.09 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 12% PEG 20000, 0.1M MES buffer

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1.0333 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Jun 25, 2015
RadiationMonochromator: SI 100 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0333 Å / Relative weight: 1
ReflectionResolution: 2.35→74.8 Å / Num. obs: 72767 / % possible obs: 97.9 % / Redundancy: 3.9 % / Biso Wilson estimate: 31.9 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.055 / Net I/σ(I): 14.7
Reflection shellResolution: 2.35→2.43 Å / Redundancy: 4 % / Rmerge(I) obs: 0.771 / Mean I/σ(I) obs: 1.8 / % possible all: 96.5

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3ECB
Resolution: 2.35→42.719 Å / SU ML: 0.32 / Cross valid method: THROUGHOUT / σ(F): 2 / Phase error: 29.39 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2488 2011 2.77 %
Rwork0.1977 --
obs0.1992 72716 97.81 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.35→42.719 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12377 0 40 220 12637
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00512810
X-RAY DIFFRACTIONf_angle_d0.77717388
X-RAY DIFFRACTIONf_dihedral_angle_d14.727589
X-RAY DIFFRACTIONf_chiral_restr0.0451764
X-RAY DIFFRACTIONf_plane_restr0.0052267
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3499-2.40870.32471440.2914932X-RAY DIFFRACTION96
2.4087-2.47380.33041310.2764999X-RAY DIFFRACTION97
2.4738-2.54660.33631360.25724998X-RAY DIFFRACTION97
2.5466-2.62880.34961560.25424960X-RAY DIFFRACTION97
2.6288-2.72270.32791420.24495051X-RAY DIFFRACTION97
2.7227-2.83170.30841440.23725033X-RAY DIFFRACTION97
2.8317-2.96060.29191470.24145043X-RAY DIFFRACTION98
2.9606-3.11660.31151380.24465060X-RAY DIFFRACTION98
3.1166-3.31180.25251460.21775084X-RAY DIFFRACTION98
3.3118-3.56740.27451540.20665095X-RAY DIFFRACTION99
3.5674-3.92620.22811350.18155124X-RAY DIFFRACTION99
3.9262-4.49380.18141460.14975073X-RAY DIFFRACTION99
4.4938-5.65960.16831420.14065164X-RAY DIFFRACTION99
5.6596-42.72640.20311500.15885089X-RAY DIFFRACTION99
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.83841.83080.12318.6234-0.74882.4521-0.1054-0.0591-0.13610.3769-0.1852-0.68060.2070.4090.26550.41960.1601-0.06970.37870.03880.2292-21.135751.77491.1833
22.1061-0.02140.32723.1158-0.53282.7611-0.1039-0.03030.06770.2730.0166-0.0244-0.0913-0.28710.08650.33590.1551-0.03950.3660.00520.1584-31.573959.8191-3.0158
34.16680.41261.6477.4601-1.3864.24220.12690.28910.28810.07030.09710.7111-0.0177-0.913-0.11960.31030.17160.00050.55960.03450.2783-39.745662.0837-9.9292
41.20040.2323-0.38691.6967-0.46562.6780.014-0.26660.0199-0.3109-0.34130.24470.7763-0.95830.2990.2215-0.05040.00210.3839-0.03080.2681-30.930440.458520.7882
50.39070.4987-0.80580.8006-0.52134.03560.1337-0.37970.07090.1091-0.29460.44180.7587-1.44410.07220.3184-0.24350.02930.8026-0.04530.3257-34.769140.810131.7793
62.38691.5726-0.90931.53710.32512.0481-0.0578-0.018-0.01020.07590.01350.1161-0.2864-0.23630.03320.26720.0157-0.03350.1293-0.01180.1128-21.181550.524325.2497
71.7521-1.85052.42872.9272-2.66383.8393-0.0490.23140.1273-0.3838-0.2472-0.1677-0.63130.56490.28340.33150.00780.03730.23070.05080.2507-15.357555.923720.4376
88.8246-5.21016.91985.8497-4.09146.88640.49860.2077-0.2782-1.04-0.27570.0060.3111-0.1139-0.16240.28050.01690.05490.15470.02720.2709-19.363952.334119.1814
92.0285-1.38741.26975.4898-3.07073.652-0.0927-0.15850.27830.1688-0.2592-0.2253-0.8848-0.10320.33580.4529-0.0385-0.03310.16790.00330.2526-18.322359.238727.9204
102.20852.41450.05013.9994-2.14263.56560.04670.14780.16320.0228-0.13660.1431-0.2075-0.10570.08350.22250.1102-0.02590.3228-0.03860.2657-30.270659.4644-9.6049
111.7684-0.8089-0.44236.0273-0.46941.3574-0.04910.20780.1482-0.4223-0.1207-0.1748-0.56230.3710.10910.5002-0.1112-0.11360.18170.01350.3245-2.599690.222941.9664
122.3310.3493-0.91093.37650.14862.8842-0.0242-0.02090.0836-0.1618-0.15210.3402-0.2718-0.31240.16260.2257-0.0371-0.11680.1942-0.0090.2307-13.979381.221749.1688
132.1863-0.2265-0.31731.8102-1.06995.34520.02040.4237-0.1360.0566-0.0666-0.0477-0.0844-0.09760.02730.27080.0369-0.0270.1527-0.06860.2852-14.144499.824923.1664
141.9796-2.50271.15493.9357-2.39743.07390.30480.4776-0.5841-0.705-0.02140.81720.3715-0.8361-0.20760.4228-0.0364-0.14430.6596-0.15550.5241-18.14293.473615.7225
151.7657-0.3878-1.04722.3061.39293.23560.43171.3247-0.3019-0.7425-0.46790.3927-0.3339-0.96590.03360.5480.1972-0.06270.7117-0.06580.3109-19.555100.488810.4243
166.31475.8633-5.81065.444-5.39545.3464-0.1492-0.0535-0.6965-0.0195-0.2114-0.29431.2617-0.00770.34050.9573-0.0779-0.04550.336-0.18830.4367-10.422672.552828.1125
174.40765.54-4.5116.9245-5.6474.59460.33130.44380.5580.02880.30640.8842-0.3194-0.0499-0.67440.437-0.0469-0.00590.31070.02870.4037-1.114895.437216.0995
183.17723.3724-3.55016.6137-6.56257.64320.1224-0.0567-0.0369-0.02670.0414-0.01710.29790.2872-0.18330.44190.0222-0.08460.1608-0.04630.2556-2.949184.721525.514
197.89244.273-7.23742.6396-3.48097.2866-0.3669-0.171-0.6278-0.0349-0.359-0.48820.53740.43560.67540.56880.3643-0.07770.5407-0.02880.49176.274882.829120.4169
204.4395-0.1543-4.43133.920.48764.45080.5431-0.59820.19450.30280.0475-0.97320.01460.8706-0.56820.5450.1995-0.03630.842-0.12190.60479.477986.846222.0098
213.02742.13522.41226.21230.18152.4153-0.10891.0311.1097-0.39520.52410.5876-1.2093-0.0506-0.3750.5076-0.0532-0.10740.27560.06510.3083-11.0183.68734.9442
225.59842.8068-5.00084.5541-2.91257.91890.26530.3902-0.1082-0.1773-0.1714-0.5067-0.16410.1913-0.14720.25250.0747-0.04370.364-0.09420.29883.394891.226318.8787
233.75874.7724-3.6046.9475-4.1114.51820.1648-0.0723-0.5799-0.2103-0.1221-0.89450.47010.38160.13530.65560.34680.05350.3058-0.00590.46463.256581.628818.1567
243.3124-1.2606-1.86542.4470.79351.47380.06510.3616-0.199-0.7283-0.29350.13080.0377-0.08980.1831.11010.28250.0380.323-0.07220.6689-3.111471.691621.8692
258.31824.4282-3.90982.7007-3.35566.58860.28790.5106-0.1548-1.07730.01080.04360.36730.1554-0.29950.51510.1505-0.06350.3294-0.12530.3003-1.801887.705411.288
260.2054-0.19240.10420.5144-0.76061.3532-0.13270.00240.3990.3176-0.15970.0199-0.31250.17340.26380.3052-0.0527-0.11880.1889-0.03610.375-10.524982.583953.8081
271.6498-0.0342-0.22433.028-0.62543.1829-0.11020.0769-0.1065-0.2141-0.0988-0.40110.61720.40690.1570.33460.18070.09930.45030.0270.229-17.071953.060491.6796
281.9208-0.1841-0.07781.62930.0343.0513-0.0604-0.41160.11030.27120.135-0.28690.0361.01110.00930.14960.0408-0.02820.4691-0.05350.2908-1.3149.296957.787
295.3455-5.8024-5.29946.21575.73565.2397-0.2232-0.46290.1590.42510.45030.0244-0.31380.1605-0.20010.4462-0.00160.00710.3656-0.01310.3655-22.49754.835868.0182
305.15773.77624.60373.18214.1298.74270.45360.655-0.6591-0.31860.2515-0.6380.75420.4339-0.64070.59540.22380.03070.29130.02990.3156-11.864935.613556.0209
314.8919-4.3098-3.98455.31946.29818.3096-0.34010.039-0.0053-0.04950.2444-0.16360.54020.13640.06540.3434-0.00590.08820.33350.04650.1533-18.906145.798866.2713
320.872-1.1857-0.90439.46496.97415.1207-0.0237-0.053-0.05010.1261-0.17040.41710.3804-0.57750.19330.5019-0.22270.11480.57460.05720.2272-29.054847.857869.0799
335.19851.98193.00372.10431.01287.39170.2443-0.5723-0.60250.3591-0.14450.00120.7148-0.553-0.09070.6065-0.40030.12320.64360.01010.3739-28.357737.76964.0255
346.9238-6.4025-1.10767.0953.59235.80550.0219-0.40090.05030.1023-0.0361-0.20850.92630.15130.05760.30150.05380.01360.397-0.01010.1629-19.123653.341479.5171
351.7995-0.11780.52134.45872.64515.22630.0158-0.0204-0.0959-0.0521-0.26650.28060.6643-0.62640.22620.2859-0.12070.10180.40590.04230.2264-25.077545.201862.6529
363.0946-1.7171-3.52053.78491.00096.90040.03370.0850.4332-0.3941-0.173-0.30330.16860.35340.08980.2433-0.0545-0.02650.4120.11630.2201-20.057747.656954.9619
372.25160.51-1.94281.19451.62125.6298-0.3907-0.062-0.0241-0.01810.17770.15650.0740.14810.23220.25790.15510.00930.53050.11650.2792-19.478355.346198.5191
380.32910.0166-0.09060.87020.36320.97110.0936-0.22590.2114-0.01470.2027-0.2116-0.89240.7247-0.05541.2802-0.5785-0.20110.5441-0.49170.0078-4.010988.111377.1688
393.00651.70370.65163.13740.90361.3281-0.18030.04960.4839-0.16980.1595-0.2312-0.55520.41570.00221.8061-0.82980.00690.639-0.19640.5559-1.185299.653174.2108
403.04510.7860.1661.92060.07350.7232-0.1622-0.16860.1116-0.20670.2414-0.1598-1.09720.8753-0.05620.6707-0.3345-0.00560.6282-0.10970.233-5.525481.785671.1945
414.40650.0139-0.44163.63721.59835.6909-0.21510.2702-0.2647-0.26280.4307-0.32040.35651.7019-0.13980.3434-0.0293-0.02350.5858-0.0680.2786-0.897970.228668.0736
420.4574-0.33380.5980.48990.78876.716-0.58170.80280.143-0.25560.7837-0.428-0.27990.4786-0.11910.7793-0.5034-0.15151.3992-0.24571.047213.165391.552685.9048
433.7379-1.15670.43011.62621.16363.5628-0.79330.02790.03790.15140.2541-0.32460.52870.18490.48450.58230.2137-0.20540.9199-0.4931.360913.042685.2033101.9139
443.9868-0.40652.40880.1298-0.61963.2182-0.27580.2776-0.2279-0.0720.18280.25580.5186-0.31680.05830.7788-0.2695-0.01070.9431-0.2330.81539.665982.804100.577
451.94720.1444-0.19341.1949-0.30974.9580.0398-0.352-0.43720.3250.0313-0.48420.30660.5258-0.17430.6532-0.087-0.25451.1816-0.43590.99679.745282.8878107.8655
463.10181.227-2.62291.9285-0.25132.6575-0.0859-0.20330.13410.1982-0.2503-0.43910.52340.8270.31850.76330.2333-0.16851.0539-0.15491.13719.498584.1923107.4869
473.5157-1.3091-3.24722.31970.32253.4296-0.17890.4436-0.687-0.03820.3989-0.02150.5135-0.1327-0.19770.390.0125-0.05510.3629-0.00520.3132-11.141374.853790.158
487.43622.07997.57563.62742.04267.72130.1654-0.07750.03150.4950.5443-1.5913-0.15151.3474-0.67080.5424-0.1838-0.04270.9776-0.17220.4813-2.048987.8793100.8439
491.04210.44031.56570.69951.40473.37230.2646-0.70920.59651.03080.0876-0.6638-0.64360.4429-0.14291.0733-0.3687-0.14531.1034-0.55060.7316-0.740895.1755101.5028
501.62961.92811.31652.62392.24162.4716-0.0337-0.44340.70640.2091-0.36480.5074-0.7569-0.63760.50210.73510.0663-0.15820.6319-0.23020.3472-13.55788.498994.5376
511.8623-1.0028-2.09661.43510.90512.41290.0186-0.20010.7585-0.08030.14190.2314-1.0044-0.3189-0.19811.10650.0014-0.14120.7811-0.36510.7937-13.328998.810199.6737
523.6995.06911.5297.85094.94599.60760.4075-0.27690.56190.34910.1278-0.8675-0.63930.7803-0.49520.4133-0.24640.0940.5572-0.11680.4253-3.279683.389784.1302
531.01012.55652.00238.21156.2354.7382-0.2355-0.37650.7803-0.5777-0.0081-0.1756-1.33630.0020.25051.181-0.222-0.07970.7107-0.26510.5282-5.123494.439595.259
542.87734.33442.5446.55493.87262.3113-0.1368-0.26350.3560.2528-0.07240.1175-0.41490.19330.15661.14470.1015-0.08431.2235-0.59510.8456-6.48299.306113.9113
555.49773.56773.14042.0057.03114.85210.2182-0.77330.51210.899-0.60570.3403-0.0501-0.50650.34540.6573-0.0532-0.04090.7967-0.17820.4053-14.668784.647399.5355
562.342-1.3692-0.53252.084-1.17571.84450.2921-0.4001-0.02980.2860.1156-0.7303-0.09190.4409-0.34130.7605-0.022-0.02171.0332-0.28260.4504-4.935588.5359107.842
571.753-0.8830.52080.49310.04372.07420.0308-0.37080.03090.5018-0.2949-0.1569-0.70380.41270.19970.557-0.347-0.01610.63160.06730.2506-4.452780.3965.1374
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 56 )
2X-RAY DIFFRACTION2chain 'A' and (resid 57 through 137 )
3X-RAY DIFFRACTION3chain 'A' and (resid 138 through 162 )
4X-RAY DIFFRACTION4chain 'A' and (resid 163 through 219 )
5X-RAY DIFFRACTION5chain 'A' and (resid 220 through 274 )
6X-RAY DIFFRACTION6chain 'B' and (resid 1 through 19 )
7X-RAY DIFFRACTION7chain 'B' and (resid 20 through 51 )
8X-RAY DIFFRACTION8chain 'B' and (resid 52 through 77 )
9X-RAY DIFFRACTION9chain 'B' and (resid 78 through 99 )
10X-RAY DIFFRACTION10chain 'P' and (resid 1 through 9 )
11X-RAY DIFFRACTION11chain 'C' and (resid 2 through 56 )
12X-RAY DIFFRACTION12chain 'C' and (resid 57 through 162 )
13X-RAY DIFFRACTION13chain 'C' and (resid 163 through 219 )
14X-RAY DIFFRACTION14chain 'C' and (resid 220 through 240 )
15X-RAY DIFFRACTION15chain 'C' and (resid 241 through 274 )
16X-RAY DIFFRACTION16chain 'D' and (resid 0 through 5 )
17X-RAY DIFFRACTION17chain 'D' and (resid 6 through 19 )
18X-RAY DIFFRACTION18chain 'D' and (resid 20 through 35 )
19X-RAY DIFFRACTION19chain 'D' and (resid 36 through 41 )
20X-RAY DIFFRACTION20chain 'D' and (resid 42 through 52 )
21X-RAY DIFFRACTION21chain 'D' and (resid 53 through 61 )
22X-RAY DIFFRACTION22chain 'D' and (resid 62 through 77 )
23X-RAY DIFFRACTION23chain 'D' and (resid 78 through 83 )
24X-RAY DIFFRACTION24chain 'D' and (resid 84 through 90 )
25X-RAY DIFFRACTION25chain 'D' and (resid 91 through 99 )
26X-RAY DIFFRACTION26chain 'E' and (resid 1 through 9 )
27X-RAY DIFFRACTION27chain 'F' and (resid 2 through 174 )
28X-RAY DIFFRACTION28chain 'F' and (resid 175 through 276 )
29X-RAY DIFFRACTION29chain 'G' and (resid 0 through 11 )
30X-RAY DIFFRACTION30chain 'G' and (resid 12 through 19 )
31X-RAY DIFFRACTION31chain 'G' and (resid 20 through 30 )
32X-RAY DIFFRACTION32chain 'G' and (resid 31 through 41 )
33X-RAY DIFFRACTION33chain 'G' and (resid 42 through 51 )
34X-RAY DIFFRACTION34chain 'G' and (resid 52 through 61 )
35X-RAY DIFFRACTION35chain 'G' and (resid 62 through 90 )
36X-RAY DIFFRACTION36chain 'G' and (resid 91 through 99 )
37X-RAY DIFFRACTION37chain 'H' and (resid 1 through 9 )
38X-RAY DIFFRACTION38chain 'I' and (resid 2 through 37 )
39X-RAY DIFFRACTION39chain 'I' and (resid 38 through 56 )
40X-RAY DIFFRACTION40chain 'I' and (resid 57 through 118 )
41X-RAY DIFFRACTION41chain 'I' and (resid 119 through 162 )
42X-RAY DIFFRACTION42chain 'I' and (resid 163 through 198 )
43X-RAY DIFFRACTION43chain 'I' and (resid 199 through 219 )
44X-RAY DIFFRACTION44chain 'I' and (resid 220 through 240 )
45X-RAY DIFFRACTION45chain 'I' and (resid 241 through 252 )
46X-RAY DIFFRACTION46chain 'I' and (resid 253 through 275 )
47X-RAY DIFFRACTION47chain 'J' and (resid 0 through 5 )
48X-RAY DIFFRACTION48chain 'J' and (resid 6 through 11 )
49X-RAY DIFFRACTION49chain 'J' and (resid 12 through 30 )
50X-RAY DIFFRACTION50chain 'J' and (resid 31 through 41 )
51X-RAY DIFFRACTION51chain 'J' and (resid 42 through 51 )
52X-RAY DIFFRACTION52chain 'J' and (resid 52 through 61 )
53X-RAY DIFFRACTION53chain 'J' and (resid 62 through 71 )
54X-RAY DIFFRACTION54chain 'J' and (resid 72 through 77 )
55X-RAY DIFFRACTION55chain 'J' and (resid 78 through 90 )
56X-RAY DIFFRACTION56chain 'J' and (resid 91 through 99 )
57X-RAY DIFFRACTION57chain 'K' and (resid 1 through 9 )

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