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- PDB-6gh4: HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Gln. -

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Basic information

Entry
Database: PDB / ID: 6gh4
TitleHLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Gln.
Components
  • ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
  • Beta-2-microglobulinBeta-2 microglobulin
  • MHC class I antigen
KeywordsIMMUNE SYSTEM / Complex / Histocompatibility antigen
Function / homology
Function and homology information


trans-2-enoyl-CoA reductase (NADH) activity / mycolic acid biosynthetic process / fatty acid elongation / positive regulation of antibody-dependent cellular cytotoxicity / regulation of natural killer cell mediated immunity / positive regulation of TRAIL production / negative regulation of natural killer cell activation / 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 ...trans-2-enoyl-CoA reductase (NADH) activity / mycolic acid biosynthetic process / fatty acid elongation / positive regulation of antibody-dependent cellular cytotoxicity / regulation of natural killer cell mediated immunity / positive regulation of TRAIL production / negative regulation of natural killer cell activation / 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 / positive regulation of natural killer cell activation / enoyl-[acyl-carrier-protein] reductase (NADH) / natural killer cell tolerance induction / natural killer cell lectin-like receptor binding / negative regulation of natural killer cell mediated cytotoxicity / enoyl-[acyl-carrier-protein] reductase (NADH) activity / positive regulation of interleukin-13 production / positive regulation of natural killer cell mediated cytotoxicity / positive regulation of natural killer cell proliferation / positive regulation of immunoglobulin production / positive regulation of CD8-positive, alpha-beta T cell activation / CD8-positive, alpha-beta T cell activation / NAD+ binding / positive regulation of interleukin-4 production / positive regulation of CD8-positive, alpha-beta T cell proliferation / MHC class I protein binding / beta-2-microglobulin binding / negative regulation of T cell proliferation / 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 / T cell receptor binding / peptidoglycan-based cell wall / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / early endosome lumen / positive regulation of receptor binding / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / fatty acid binding / lumenal side of endoplasmic reticulum membrane / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / 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 / ER to Golgi transport vesicle membrane / 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 / recycling endosome membrane / specific granule lumen / phagocytic vesicle membrane / peptide antigen binding / positive regulation of cellular senescence / antigen processing and presentation of exogenous peptide antigen via MHC class II / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / Interferon gamma signaling / positive regulation of immune response / negative regulation of epithelial cell proliferation / Modulation by Mtb of host immune system / positive regulation of T cell activation / Interferon alpha/beta signaling / sensory perception of smell / negative regulation of neuron projection development / positive regulation of tumor necrosis factor production / tertiary granule lumen / DAP12 signaling / MHC class II protein complex binding / late endosome membrane / T cell differentiation in thymus / positive regulation of protein binding / ER-Phagosome pathway / antibacterial humoral response / iron ion transport / protein refolding / early endosome membrane / protein homotetramerization / intracellular iron ion homeostasis / amyloid fibril formation / adaptive immune response / learning or memory / defense response to Gram-positive bacterium / immune response
Similarity search - Function
Enoyl-[acyl-carrier-protein] reductase (NADH) / Enoyl-(Acyl carrier protein) reductase / 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 ...Enoyl-[acyl-carrier-protein] reductase (NADH) / Enoyl-(Acyl carrier protein) reductase / 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 / NAD(P)-binding domain superfamily / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
HLA class I histocompatibility antigen, alpha chain E / HLA class I histocompatibility antigen, alpha chain E / Beta-2-microglobulin / Enoyl-[acyl-carrier-protein] reductase [NADH]
Similarity search - Component
Biological speciesHomo sapiens (human)
Mycobacteriaceae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.16 Å
AuthorsWalters, L.C. / Gillespie, G.M. / McMichael, A.J. / Rozbesky, D. / Jones, E.Y. / Harlos, K.
Funding support United States, 1items
OrganizationGrant numberCountry
Bill & Melinda Gates FoundationOPP1133649 United States
CitationJournal: Nat Commun / Year: 2018
Title: Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Authors: Walters, L.C. / Harlos, K. / Brackenridge, S. / Rozbesky, D. / Barrett, J.R. / Jain, V. / Walter, T.S. / O'Callaghan, C.A. / Borrow, P. / Toebes, M. / Hansen, S.G. / Sacha, J. / Abdulhaqq, S. ...Authors: Walters, L.C. / Harlos, K. / Brackenridge, S. / Rozbesky, D. / Barrett, J.R. / Jain, V. / Walter, T.S. / O'Callaghan, C.A. / Borrow, P. / Toebes, M. / Hansen, S.G. / Sacha, J. / Abdulhaqq, S. / Greene, J.M. / Fruh, K. / Marshall, E. / Picker, L.J. / Jones, E.Y. / McMichael, A.J. / Gillespie, G.M.
History
DepositionMay 4, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 8, 2018Provider: repository / Type: Initial release
Revision 1.1Aug 22, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2Jan 17, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr2_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: MHC class I antigen
B: Beta-2-microglobulin
C: MHC class I antigen
D: Beta-2-microglobulin
E: MHC class I antigen
F: Beta-2-microglobulin
G: MHC class I antigen
H: Beta-2-microglobulin
P: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
Q: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
R: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
Y: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
hetero molecules


Theoretical massNumber of molelcules
Total (without water)178,62720
Polymers177,88912
Non-polymers7388
Water18,3031016
1
A: MHC class I antigen
B: Beta-2-microglobulin
P: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,6645
Polymers44,4723
Non-polymers1922
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: MHC class I antigen
D: Beta-2-microglobulin
Q: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,8267
Polymers44,4723
Non-polymers3544
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: MHC class I antigen
F: Beta-2-microglobulin
R: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,5684
Polymers44,4723
Non-polymers961
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
G: MHC class I antigen
H: Beta-2-microglobulin
Y: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,5684
Polymers44,4723
Non-polymers961
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)48.317, 76.412, 111.309
Angle α, β, γ (deg.)99.39, 99.83, 93.50
Int Tables number1
Space group name H-MP1

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Components

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Protein , 2 types, 8 molecules ACEGBDFH

#1: Protein
MHC class I antigen


Mass: 31597.713 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-E / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): plysS / References: UniProt: E2G051, UniProt: P13747*PLUS
#2: Protein
Beta-2-microglobulin / Beta-2 microglobulin


Mass: 11879.356 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): plysS / References: UniProt: P61769

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Protein/peptide , 1 types, 4 molecules PQRY

#3: Protein/peptide
ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU


Mass: 995.218 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Mycobacteriaceae (bacteria) / References: UniProt: P9WGR1*PLUS

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Non-polymers , 3 types, 1024 molecules

#4: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Zn
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1016 / 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: 2.24 Å3/Da / Density % sol: 45 %
Crystal growTemperature: 293.5 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 2.4 M Ammonium Sulphate, 0.1 M HEPES, pH 7

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.9795 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Apr 22, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.16→67.47 Å / Num. obs: 81277 / % possible obs: 98 % / Redundancy: 3.3 % / CC1/2: 0.976 / Rmerge(I) obs: 0.177 / Net I/σ(I): 4.3
Reflection shellResolution: 2.16→2.2 Å / Redundancy: 2.6 % / Num. unique obs: 3904 / CC1/2: 0.504 / % possible all: 92.9

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Processing

Software
NameVersionClassification
PHENIX(1.11.1_2575: ???)refinement
xia2data reduction
xia2data scaling
MOLREPphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6GH1

6gh1


Resolution: 2.16→67.467 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 27.67
RfactorNum. reflection% reflection
Rfree0.2416 3945 4.88 %
Rwork0.2021 --
obs0.2041 80857 97.48 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.16→67.467 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12544 0 36 1022 13602
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00312943
X-RAY DIFFRACTIONf_angle_d0.58817592
X-RAY DIFFRACTIONf_dihedral_angle_d13.8747654
X-RAY DIFFRACTIONf_chiral_restr0.0431795
X-RAY DIFFRACTIONf_plane_restr0.0042309
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.158-2.18430.39831390.31232618X-RAY DIFFRACTION89
2.1843-2.21190.37871120.30632654X-RAY DIFFRACTION95
2.2119-2.24110.32551180.2932673X-RAY DIFFRACTION96
2.2411-2.27180.3151270.28642709X-RAY DIFFRACTION96
2.2718-2.30420.33891340.27792774X-RAY DIFFRACTION96
2.3042-2.33860.36621310.27482679X-RAY DIFFRACTION97
2.3386-2.37520.2961380.25372739X-RAY DIFFRACTION97
2.3752-2.41410.33871360.24912750X-RAY DIFFRACTION97
2.4141-2.45570.33611480.23252724X-RAY DIFFRACTION97
2.4557-2.50040.2471130.2322753X-RAY DIFFRACTION97
2.5004-2.54850.2761580.23772763X-RAY DIFFRACTION97
2.5485-2.60050.28961410.23122703X-RAY DIFFRACTION97
2.6005-2.6570.27921530.23162781X-RAY DIFFRACTION98
2.657-2.71890.27551560.22312735X-RAY DIFFRACTION98
2.7189-2.78680.27161600.21952692X-RAY DIFFRACTION98
2.7868-2.86220.24711390.20552806X-RAY DIFFRACTION98
2.8622-2.94640.24651390.20622748X-RAY DIFFRACTION98
2.9464-3.04150.23921290.20072789X-RAY DIFFRACTION99
3.0415-3.15020.23951350.19192767X-RAY DIFFRACTION99
3.1502-3.27640.20851400.17992793X-RAY DIFFRACTION99
3.2764-3.42550.22281400.17312776X-RAY DIFFRACTION99
3.4255-3.6060.18511520.16992767X-RAY DIFFRACTION99
3.606-3.8320.18991530.162797X-RAY DIFFRACTION99
3.832-4.12780.18251230.15542791X-RAY DIFFRACTION99
4.1278-4.54310.18781570.14712768X-RAY DIFFRACTION99
4.5431-5.20030.1971610.15182799X-RAY DIFFRACTION99
5.2003-6.5510.20611550.20112776X-RAY DIFFRACTION99
6.551-67.49970.23971580.20362788X-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)
16.98252.21821.33982.78340.87223.8618-0.1212-0.39350.2722-0.22450.04280.2354-0.0782-0.40180.0620.1290.02290.02410.14160.03110.0864-2.2487-3.2095-11.2271
23.7810.32222.66911.42370.2343.7926-0.07110.05190.1935-0.07110.1296-0.1345-0.40960.0656-0.02070.1666-0.03870.02630.1498-0.00950.14594.02896.2599-13.7915
31.32262.43510.70816.1155-0.05191.8574-0.19680.22170.0127-0.4960.18410.12450.032-0.1808-0.01820.11040.01960.00970.19720.01010.1032-1.7731-6.095-21.0508
45.88012.3221-1.33063.62810.02611.6887-0.1227-0.58060.0662-0.2669-0.02510.28490.0793-0.14960.10770.14430.0071-0.00540.16490.04690.0895-5.8028-12.4104-10.7459
52.38030.674-0.04591.95550.0750.67230.0773-0.2622-0.19550.2659-0.0309-0.2362-0.07230.2103-0.04580.16280.0107-0.02590.20280.0320.13336.2629-16.9432-7.2698
62.2081.88290.15483.78990.65431.2864-0.13850.3472-0.2187-0.31560.2981-0.47720.03020.324-0.11310.1149-0.02150.04840.3369-0.00560.139610.2249-13.0964-15.2647
72.41590.0392-2.64911.39161.62947.71320.0799-0.12360.23450.0591-0.00910.0533-0.22160.0502-0.04750.10370.0151-0.01760.1733-0.00140.16415.94757.772616.9637
82.0896-0.98861.51653.7124-4.09198.8-0.105-0.2187-0.22150.08490.24320.10860.2248-0.5201-0.05030.2377-0.0133-0.0010.1146-0.04120.21492.2011.485717.6657
92.91940.6303-1.86711.77360.26983.89880.0577-0.56460.03660.142-0.049-0.17290.15440.3482-0.10.10060.0268-0.01820.25590.01920.17823.88125.220425.5507
105.6473-2.6534-1.82193.13572.08232.9743-0.2812-0.86150.4690.09660.5204-0.44840.27510.9852-0.41290.1843-0.0728-0.03290.3792-0.06380.282314.15787.306619.9077
113.63351.5596-0.03896.87370.97982.2435-0.342-0.0007-0.28590.05170.1660.098-0.0542-0.09270.16690.03610.0650.00980.2244-0.0120.2001-9.8818-1.81375.3589
126.3038-5.1375-1.38134.23181.15240.6592-0.1536-0.51810.8866-0.38910.0902-0.6429-0.61870.1203-0.03260.4941-0.0155-0.05970.2745-0.1070.4101-1.689121.524310.8066
130.88480.118-0.25252.62113.04363.6538-0.02350.09220.2932-0.4176-0.05510.2356-0.4322-0.28530.06070.14730.0375-0.01720.22910.00590.1777-10.53686.77071.9608
143.349-0.2758-1.89893.47781.6073.24550.05760.05040.5682-0.1799-0.1705-0.2258-0.5604-0.0925-0.01040.14380.0594-0.04020.2685-0.02850.0958-8.90935.6467-1.8946
153.79771.07330.19982.48191.10176.12050.18670.1120.2769-0.0093-0.4884-0.0732-0.9585-0.11030.14560.18220.0419-0.0160.2426-0.00080.0938-6.657610.41870.7989
160.6951.52450.18427.13132.61912.6476-0.08840.05350.4480.4108-0.09740.6682-0.1092-0.50790.18570.19490.0852-0.01860.376-0.05690.3701-17.09499.50197.8933
173.01531.3529-0.74721.8937-0.32632.2522-0.1663-0.62250.20560.4981-0.01320.4361-0.07190.1351-0.00490.1950.12460.0350.4515-0.09330.3014-11.225711.089514.1069
181.0222-0.0196-0.12312.84580.61242.585-0.04110.0270.03-0.11550.00810.18450.0964-0.12950.03690.1325-0.00530.02560.21310.02120.104219.4173-10.502234.7063
191.38510.922-0.18024.51080.48431.6241-0.03130.0135-0.2010.07110.1279-0.52270.34740.3131-0.10090.27870.054-0.01320.2767-0.00420.142832.2499-18.110836.9006
201.63430.3483-1.05561.7396-1.39566.8020.082-0.231-0.06310.376-0.021-0.1008-0.11850.3048-0.03890.20360.0249-0.00460.1446-0.01610.192727.5462-0.266768.759
212.5376-2.6355-0.53829.78233.71643.0893-0.0134-0.0727-0.0007-0.0011-0.1265-0.07530.5778-0.06850.17980.32140.00860.03820.24560.06010.138416.0566-16.257956.8557
227.0058-0.7688-6.02712.1494-0.34965.68790.5508-0.14621.80750.41080.44930.2143-0.6755-0.2952-1.06280.36530.00720.05680.24980.01760.501210.59667.496763.4491
232.2795-2.6246-1.11165.34831.10192.5656-0.00020.19830.2182-0.31650.0130.05410.0595-0.627-0.01610.1355-0.02220.01520.28820.07660.22129.9521-9.617654.629
247.1564-1.2402-1.75741.87351.49663.11570.241.11620.3937-0.2907-0.09640.7361-0.517-1.3371-0.30190.25120.0794-0.04790.54680.05140.43730.7344-4.52753.8343
256.4732-3.4315-3.87784.33362.23433.22350.04930.36990.4859-0.0279-0.0789-0.2083-0.041-0.06110.07990.1732-0.063-0.00180.23870.03740.116416.0309-9.085950.3703
260.06330.56640.26095.03392.31781.06840.544-0.54090.64310.574-0.09240.4138-0.1596-0.0552-0.22680.49130.17820.29980.8621-0.00080.47340.64611.470968.9593
272.7524-2.969-1.77184.48733.222.4922-0.39330.0027-0.14070.40120.14750.37580.4801-0.53860.05580.2956-0.15740.09730.45020.11190.24556.1525-17.194958.2956
283.52232.48310.79057.34981.55014.28040.2107-0.6272-0.05990.7247-0.16450.1932-0.2189-0.29830.00680.29060.07420.08970.42090.08310.22629.5662-6.289767.1611
290.3979-0.36560.24094.5027-0.10182.3239-0.01180.0703-0.1114-0.2038-0.00710.1483-0.20550.00990.00330.14-0.03010.02060.1930.01730.100719.179933.054568.321
303.6253-1.1975-2.15144.82732.2157.5462-0.05820.0524-0.38760.29420.08070.40680.61890.04670.04030.1385-0.07260.01510.18930.00710.236318.105322.842774.1529
310.5648-0.8274-0.09647.7802-0.3971.8004-0.1236-0.1023-0.00350.18770.2079-0.0391-0.1265-0.0841-0.11360.11-0.03820.01710.22480.00560.115819.81938.096278.4875
323.5389-1.52290.09654.04-0.41091.36250.05450.14820.1648-0.2789-0.0363-0.429-0.14540.22170.00740.2624-0.07530.05860.2592-0.00960.13928.718943.54466.5284
330.9546-0.11090.12711.89410.7811.3878-0.03080.09320.0078-0.02660.1804-0.1671-0.11670.1814-0.14410.0939-0.05560.08690.23630.03020.130529.888630.77862.1225
343.7029-1.17860.24441.3942-0.45183.2233-0.02080.75390.4895-0.80380.1362-0.3607-0.40070.40550.00630.5317-0.15960.15050.36540.0040.268424.269125.992740.0166
352.7377-0.08780.72262.0096-0.6943.72910.07140.69820.007-0.54780.0181-0.1185-0.39360.7086-0.06260.4368-0.08480.07540.3899-0.01770.209326.638722.30334.6601
365.48120.1961-1.8698.69521.98541.65240.3513-0.26960.53940.39590.49750.2485-0.47220.1521-0.57120.4271-0.05170.02030.13870.00960.18613.557446.145255.0671
375.8317-3.0661-0.44375.2995-1.09936.11120.1715-0.12060.0559-0.28370.03270.0234-0.5850.2551-0.18630.26520.0012-0.00710.2018-0.05710.138312.032728.664747.7258
385.91525.28143.32014.90562.57722.9726-0.39450.409-1.1504-0.32780.3057-0.41920.6689-0.28720.15240.3153-0.0351-0.02010.2477-0.06440.44969.908213.067945.9583
392.6723-0.0590.30121.4793-0.75652.3202-0.17210.2715-0.3741-0.33720.40950.02660.1257-0.0688-0.1650.1421-0.0057-0.05540.2583-0.00610.182311.025226.230352.5118
406.52665.86017.27277.62276.02758.46040.0046-0.76030.38110.1834-0.36180.7717-0.2613-0.97660.36420.16840.02810.05660.25980.00990.23694.836234.010256.4513
415.51740.23324.89296.22931.27135.5425-0.2367-0.9628-1.13190.61170.57790.5152-0.5744-1.0602-0.12860.26480.08510.04260.34430.04440.34-0.460523.845656.3144
420.7040.50091.32316.05370.07272.6114-0.21980.2328-0.1960.08020.252-0.4977-0.1390.21710.07750.1471-0.01170.05840.26250.03950.15120.062136.620460.3778
435.70992.14241.85174.46211.82071.41260.2528-0.2432-0.66150.3241-0.040.08190.08410.291-0.16930.1613-0.0375-0.00980.30820.04930.12789.656725.052855.9497
445.71241.1385-2.11653.52284.52548.8159-0.00750.4189-0.4419-1.11570.14110.5336-0.1265-0.72510.07590.31950.0414-0.11240.479-0.21330.6739-1.416517.41841.9342
452.69012.85352.40344.07513.85983.7644-0.0586-0.14930.1943-0.3437-0.28980.6818-0.2916-0.08980.30760.19030.0669-0.0170.3579-0.02130.40752.787937.111951.1439
463.6536-3.5105-3.33955.61490.65816.23820.22240.77740.2649-0.5854-0.1301-0.14960.3644-0.4287-0.25310.2742-0.0694-0.0920.3080.00680.26746.559826.559642.1926
474.7621-1.7274-0.63433.20230.78723.1638-0.099-0.1085-0.40220.3991-0.03630.38050.4786-0.14820.0840.234-0.06750.04570.17510.00110.151420.974240.800211.1686
481.445-0.4141-0.39152.76450.63341.00920.0817-0.21680.12760.2917-0.14480.0260.02530.05220.02640.1952-0.0510.02960.2495-0.01410.091123.27854.917612.6804
491.5090.36520.54291.45330.46595.5876-0.03080.3213-0.0968-0.15670.15220.02280.09910.0464-0.11680.1416-0.04180.03470.17130.00470.160926.48336.2868-21.1476
501.64590.40180.925.7525-0.3621.1969-0.3479-0.20450.08260.0870.4819-0.2067-0.00890.0842-0.1150.0367-0.0043-0.01630.2016-0.0060.147813.092535.631-8.9537
510.76640.13580.54544.79372.5441.86960.0497-0.177-0.13880.3301-0.10510.23370.2545-0.24920.03910.1462-0.03450.01440.24320.03520.150210.245636.3574-1.5049
521.0068-1.1611-0.23374.69192.33412.73470.03840.0409-0.29760.0222-0.08930.43890.1779-0.16860.0220.1254-0.05680.04250.21050.02970.21659.038829.5913-6.894
531.9308-2.404-0.45436.44593.92974.35740.12080.5026-0.1479-0.3622-0.35280.3058-0.1737-0.48930.13260.1853-0.029-0.01220.30860.03180.16315.068136.9768-11.6538
547.33656.59852.96588.43531.41273.8073-0.38790.5266-0.0619-1.2050.3255-0.0142-0.29560.15270.00590.1863-0.02410.07650.1993-0.00930.24734.2267-10.2348-19.3506
550.2569-0.69930.35928.5018-1.9541.00950.25940.0659-0.0115-1.4367-0.4027-0.20280.40210.35310.13310.20930.07350.05640.2539-0.01530.276327.4646-15.85729.5058
562.15210.0381-0.03961.89470.93192.3446-0.1542-0.01350.051.34360.01520.27480.27510.40470.16040.32760.0170.04120.2326-0.0080.113526.888438.612477.426
579.2867-5.946-2.91024.81832.93684.057-0.6047-0.59180.2921.06970.3806-0.2240.62630.17050.08540.2772-0.00540.00890.14370.00550.187323.864452.575618.2487
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 28 )
2X-RAY DIFFRACTION2chain 'A' and (resid 29 through 56 )
3X-RAY DIFFRACTION3chain 'A' and (resid 57 through 84 )
4X-RAY DIFFRACTION4chain 'A' and (resid 85 through 103 )
5X-RAY DIFFRACTION5chain 'A' and (resid 104 through 137 )
6X-RAY DIFFRACTION6chain 'A' and (resid 138 through 174 )
7X-RAY DIFFRACTION7chain 'A' and (resid 175 through 219 )
8X-RAY DIFFRACTION8chain 'A' and (resid 220 through 240 )
9X-RAY DIFFRACTION9chain 'A' and (resid 241 through 262 )
10X-RAY DIFFRACTION10chain 'A' and (resid 263 through 274 )
11X-RAY DIFFRACTION11chain 'B' and (resid 1 through 12 )
12X-RAY DIFFRACTION12chain 'B' and (resid 13 through 20 )
13X-RAY DIFFRACTION13chain 'B' and (resid 21 through 42 )
14X-RAY DIFFRACTION14chain 'B' and (resid 43 through 62 )
15X-RAY DIFFRACTION15chain 'B' and (resid 63 through 72 )
16X-RAY DIFFRACTION16chain 'B' and (resid 73 through 91 )
17X-RAY DIFFRACTION17chain 'B' and (resid 92 through 100 )
18X-RAY DIFFRACTION18chain 'C' and (resid 1 through 84 )
19X-RAY DIFFRACTION19chain 'C' and (resid 85 through 174 )
20X-RAY DIFFRACTION20chain 'C' and (resid 175 through 274 )
21X-RAY DIFFRACTION21chain 'D' and (resid 1 through 12 )
22X-RAY DIFFRACTION22chain 'D' and (resid 13 through 20 )
23X-RAY DIFFRACTION23chain 'D' and (resid 21 through 42 )
24X-RAY DIFFRACTION24chain 'D' and (resid 43 through 52 )
25X-RAY DIFFRACTION25chain 'D' and (resid 53 through 72 )
26X-RAY DIFFRACTION26chain 'D' and (resid 73 through 78 )
27X-RAY DIFFRACTION27chain 'D' and (resid 79 through 91 )
28X-RAY DIFFRACTION28chain 'D' and (resid 92 through 100 )
29X-RAY DIFFRACTION29chain 'E' and (resid 1 through 37 )
30X-RAY DIFFRACTION30chain 'E' and (resid 38 through 56 )
31X-RAY DIFFRACTION31chain 'E' and (resid 57 through 84 )
32X-RAY DIFFRACTION32chain 'E' and (resid 85 through 137 )
33X-RAY DIFFRACTION33chain 'E' and (resid 138 through 197 )
34X-RAY DIFFRACTION34chain 'E' and (resid 198 through 240 )
35X-RAY DIFFRACTION35chain 'E' and (resid 241 through 274 )
36X-RAY DIFFRACTION36chain 'F' and (resid 1 through 6 )
37X-RAY DIFFRACTION37chain 'F' and (resid 7 through 12 )
38X-RAY DIFFRACTION38chain 'F' and (resid 13 through 20 )
39X-RAY DIFFRACTION39chain 'F' and (resid 21 through 31 )
40X-RAY DIFFRACTION40chain 'F' and (resid 32 through 42 )
41X-RAY DIFFRACTION41chain 'F' and (resid 43 through 52 )
42X-RAY DIFFRACTION42chain 'F' and (resid 53 through 62 )
43X-RAY DIFFRACTION43chain 'F' and (resid 63 through 72 )
44X-RAY DIFFRACTION44chain 'F' and (resid 73 through 78 )
45X-RAY DIFFRACTION45chain 'F' and (resid 79 through 91 )
46X-RAY DIFFRACTION46chain 'F' and (resid 92 through 100 )
47X-RAY DIFFRACTION47chain 'G' and (resid 1 through 56 )
48X-RAY DIFFRACTION48chain 'G' and (resid 57 through 174 )
49X-RAY DIFFRACTION49chain 'G' and (resid 175 through 274 )
50X-RAY DIFFRACTION50chain 'H' and (resid 1 through 20 )
51X-RAY DIFFRACTION51chain 'H' and (resid 21 through 62 )
52X-RAY DIFFRACTION52chain 'H' and (resid 63 through 84 )
53X-RAY DIFFRACTION53chain 'H' and (resid 85 through 100 )
54X-RAY DIFFRACTION54chain 'P' and (resid 1 through 9 )
55X-RAY DIFFRACTION55chain 'Q' and (resid 1 through 9 )
56X-RAY DIFFRACTION56chain 'R' and (resid 1 through 9 )
57X-RAY DIFFRACTION57chain 'Y' and (resid 1 through 9 )

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