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- PDB-5w1v: Structure of the HLA-E-VMAPRTLIL/GF4 TCR complex -

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Basic information

Entry
Database: PDB / ID: 5w1v
TitleStructure of the HLA-E-VMAPRTLIL/GF4 TCR complex
Components
  • Beta-2-microglobulin
  • GF4 T cell receptor alpha chain
  • GF4 T cell receptor beta chain
  • HLA class I histocompatibility antigen, alpha chain E
  • VMAPRTLIL peptide from CMV gpUL40
KeywordsIMMUNE SYSTEM / T-cell receptor / TCR / HLA-E / CMV / pMHC-TCR complex
Function / homology
Function and homology information


symbiont-mediated suppression of host natural killer cell activation / 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 ...symbiont-mediated suppression of host natural killer cell activation / 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 / negative regulation of natural killer cell activation / positive regulation of natural killer cell activation / positive regulation of natural killer cell mediated cytotoxicity / positive regulation of interleukin-13 production / negative regulation of natural killer cell mediated cytotoxicity / positive regulation of CD8-positive, alpha-beta T cell activation / CD8-positive, alpha-beta T cell activation / positive regulation of CD8-positive, alpha-beta T cell proliferation / positive regulation of immunoglobulin production / positive regulation of interleukin-4 production / beta-2-microglobulin binding / positive regulation of natural killer cell proliferation / MHC class I protein binding / 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 / negative regulation of T cell proliferation / 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 / lumenal side of endoplasmic reticulum membrane / Endosomal/Vacuolar pathway / 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 / positive regulation of tumor necrosis factor production / 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 / antibacterial humoral response / 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 / adaptive immune response / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / defense response to Gram-positive bacterium / immune response / receptor ligand activity / endoplasmic reticulum lumen / Amyloid fiber formation / signaling receptor binding / Golgi membrane / lysosomal membrane / innate immune response / external side of plasma membrane / focal adhesion / Neutrophil degranulation
Similarity search - Function
Herpesvirus UL40 / Glycoprotein of human cytomegalovirus HHV-5 / 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 / : ...Herpesvirus UL40 / Glycoprotein of human cytomegalovirus HHV-5 / 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 / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
HLA class I histocompatibility antigen, alpha chain E / Protein UL40 / Beta-2-microglobulin
Similarity search - Component
Biological speciesHomo sapiens (human)
Human herpesvirus 5 strain AD169
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.31 Å
AuthorsGras, S. / Walpole, N. / Farenc, C. / Rossjohn, J.
Funding support Australia, 2items
OrganizationGrant numberCountry
National Health and Medical Research Council (NHMRC, Australia) Australia
Australian Research Council (ARC) Australia
CitationJournal: J. Biol. Chem. / Year: 2017
Title: A conserved energetic footprint underpins recognition of human leukocyte antigen-E by two distinct alpha beta T cell receptors.
Authors: Sullivan, L.C. / Walpole, N.G. / Farenc, C. / Pietra, G. / Sum, M.J.W. / Clements, C.S. / Lee, E.J. / Beddoe, T. / Falco, M. / Mingari, M.C. / Moretta, L. / Gras, S. / Rossjohn, J. / Brooks, A.G.
History
DepositionJun 4, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 4, 2017Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2017Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Jan 3, 2018Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.3Jan 17, 2018Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Jan 1, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5Nov 6, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
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: HLA class I histocompatibility antigen, alpha chain E
B: Beta-2-microglobulin
C: VMAPRTLIL peptide from CMV gpUL40
D: GF4 T cell receptor alpha chain
E: GF4 T cell receptor beta chain
F: HLA class I histocompatibility antigen, alpha chain E
G: Beta-2-microglobulin
H: VMAPRTLIL peptide from CMV gpUL40
I: GF4 T cell receptor alpha chain
J: GF4 T cell receptor beta chain
K: HLA class I histocompatibility antigen, alpha chain E
L: Beta-2-microglobulin
M: VMAPRTLIL peptide from CMV gpUL40
N: GF4 T cell receptor alpha chain
O: GF4 T cell receptor beta chain
P: HLA class I histocompatibility antigen, alpha chain E
Q: Beta-2-microglobulin
R: VMAPRTLIL peptide from CMV gpUL40
S: GF4 T cell receptor alpha chain
T: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)381,09420
Polymers381,09420
Non-polymers00
Water00
1
A: HLA class I histocompatibility antigen, alpha chain E
B: Beta-2-microglobulin
C: VMAPRTLIL peptide from CMV gpUL40
D: GF4 T cell receptor alpha chain
E: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)95,2745
Polymers95,2745
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
F: HLA class I histocompatibility antigen, alpha chain E
G: Beta-2-microglobulin
H: VMAPRTLIL peptide from CMV gpUL40
I: GF4 T cell receptor alpha chain
J: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)95,2745
Polymers95,2745
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
K: HLA class I histocompatibility antigen, alpha chain E
L: Beta-2-microglobulin
M: VMAPRTLIL peptide from CMV gpUL40
N: GF4 T cell receptor alpha chain
O: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)95,2745
Polymers95,2745
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
P: HLA class I histocompatibility antigen, alpha chain E
Q: Beta-2-microglobulin
R: VMAPRTLIL peptide from CMV gpUL40
S: GF4 T cell receptor alpha chain
T: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)95,2745
Polymers95,2745
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)71.646, 228.246, 276.872
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
HLA class I histocompatibility antigen, alpha chain E / MHC class I antigen E


Mass: 32082.305 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-E, HLA-6.2, HLAE / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-Gold(DE3)pLysS AG / References: UniProt: P13747
#2: Protein
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 (E. coli) / Strain (production host): BL21-Gold(DE3)pLysS AG / References: UniProt: P61769
#3: Protein/peptide
VMAPRTLIL peptide from CMV gpUL40


Mass: 1014.305 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human herpesvirus 5 strain AD169 / Gene: UL40 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-Gold(DE3)pLysS AG / References: UniProt: P16780*PLUS
#4: Protein
GF4 T cell receptor alpha chain


Mass: 22688.107 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRAC TCRA / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-Gold(DE3)pLysS AG
#5: Protein
GF4 T cell receptor beta chain


Mass: 27609.461 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRBC1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-Gold(DE3)pLysS AG
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: 2.97 Å3/Da / Density % sol: 58.59 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: 0.2M K, Na tartrate, 20% PEG 3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 18, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.312→54.93 Å / Num. obs: 68257 / % possible obs: 99 % / Redundancy: 2 % / Biso Wilson estimate: 71.44 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.05642 / Net I/σ(I): 13.35
Reflection shellResolution: 3.312→3.431 Å / Redundancy: 2 % / Rmerge(I) obs: 0.2775 / Mean I/σ(I) obs: 2.75 / Num. unique obs: 6341 / CC1/2: 0.859 / % possible all: 94

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Processing

Software
NameVersionClassification
BUSTER2.10.2refinement
XDSdata reduction
SCALAdata scaling
RefinementResolution: 3.31→54.93 Å / Cor.coef. Fo:Fc: 0.84 / Cor.coef. Fo:Fc free: 0.814 / Rfactor Rfree error: 0 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.538
RfactorNum. reflection% reflectionSelection details
Rfree0.268 3445 5.05 %RANDOM
Rwork0.225 ---
obs0.228 68257 99.1 %-
Displacement parametersBiso mean: 95.07 Å2
Baniso -1Baniso -2Baniso -3
1--44.125 Å20 Å20 Å2
2--12.7065 Å20 Å2
3---31.4185 Å2
Refine analyzeLuzzati coordinate error obs: 0.5 Å
Refinement stepCycle: 1 / Resolution: 3.31→54.93 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms26445 0 0 0 26445
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.00827181HARMONIC2
X-RAY DIFFRACTIONt_angle_deg0.8236952HARMONIC3
X-RAY DIFFRACTIONt_dihedral_angle_d9214SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes777HARMONIC2
X-RAY DIFFRACTIONt_gen_planes3906HARMONIC5
X-RAY DIFFRACTIONt_it27181HARMONIC20
X-RAY DIFFRACTIONt_nbd
X-RAY DIFFRACTIONt_omega_torsion2.58
X-RAY DIFFRACTIONt_other_torsion20.41
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion3430SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact28537SEMIHARMONIC4
LS refinement shellResolution: 3.31→3.4 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.295 227 5.09 %
Rwork0.257 4233 -
all0.259 4460 -
obs--88.65 %
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)
10-0.00580.00890.001-0.0070.005-0.00010.00010.00010.00010-0.0002-0.0002-0.00020.00010.00030.00020-0.00060.0002-0.0003104.95571.6753219.414
200.0023-0.001600.00390000.00010.000100-0.000100-0.0001-0.0006-0.0005-0.0003-0.00010.0002101.34576.6985219.274
30-0.0050.00170-0.00090.0011000.0001000.000100000.0004-0.0007-0.00010.0003-0.000297.923775.3858215.395
40-0.01260.02610.0225-0.0311000-0.00010.0006-0.0003-0.0002-0.0003-0.00020.00030.00030.0009-0.002-0.000700.000398.230675.4734231.296
50.00020.0051-0.00090.0005-0.00110.0012000.00010.0001-0.0001-0.0002-0.00020.00010.00010-0.0002-0.0003-0.00030.00020.0003107.85470.0414223.187
60-0.00530.01020-0.00460.0034000.000100-0.0002-0.00010.00010.00010.00010-0.0009-0.00050.00060.0002111.50468.3942225.553
70.0002-0.00270.00450-0.00220.000900-0.000200000.000100.00010-0.0008-0.00030.00040.0002111.16666.762241.696
800.00720.00780.0013-0.00120-0.00010.0002-0.000200.00010.00030.0001-0.00010-0.0001-0.00020-0.0010.00010.0007101.59759.3403221.064
900.00050.00040-0.0023000.00010.000100-0.000100.00010-0.000200.0002-0.00020.00030.0001121.3783.2445189.727
100-0.0032-0.00640.00510.004700-0.0001000.0001-0.0001-0.00010-0.0001-0.00020.00010.0008-0.0006-0.00010.0004120.27681.096194.687
110.0007-0.0020.00060.0014-0.00230000000000000-0.00010.00030.0004127.70374.4366196.863
120.0009-0.0044-0.0030.00670.00090000000-0.000100-0.00020.00010.0006-0.00050.00010.0008121.05680.9286199.2
130.0006-0.0008-0.00050.0003-0.00010.000100000000000.00020.0002-0.00010.00020.0002125.73671.3035194.296
1400.00230.0020.0002-0.00130000-0.000100000-0.00010-0.0001-0.00030.00060.0002114.11587.8886205.109
1500.00230.00490.0022-0.0006000.000100000-0.000100-0.0001-0.0003-0.00070.00020.0002108.21987.4509204.172
160.00930.02220.00330.0094-0.002200.00010-0.000300-0.0002-0.0002-0.00010-0.0001-0.0002-0.0005-0.00060.00050.0004106.72485.446210.58
170.0089-0.0020.00110.0140.01080.003-0.00010.0003-0.00010.00030.00010.00010.00010.000100.00090.00060.0013-0.0002-0.0001-0.000887.568243.5275252.507
180.0030.00270.00330.00410.00560.000300-0.00020.00010.00020.0001-0.0001-0.0003-0.00020.00010.00050.0004-0.0003-0.00030.000190.276957.3351253.052
190-0.0248-0.0030.0126-0.0160-0.0001-0.0007-0.00020.00070.00010.0002-0.00010.0001-0.00010.00130.00210.0005-0.001-0.0004-0.000994.726748.9827252.182
200.00570.0122-0.00540.025-0.02770.00180-0.00010-0.00010-0.00010.0001-0.000200.0001-0.00020.0005-0.00030.00120.00168.795845.522275.925
210.0001-0.0088-0.00450.00150.01900-0.000100.00010.00010.0004-0.0001-0.0002-0.00010.00020.00070.0004-0.0003-0.00130.000175.351474.5872252.493
220.0071-0.00780.00210.00170.00020.008200-0.00020.0001-0.00010.00030.0001-0.00030.00010.00010.00030.000500.0001080.331164.3474244.928
230-0.0305-0.0140-0.00250-0.00010.00030.00030.00020.00040.0008-0.0001-0.0006-0.00020.00020.00160.0004-0.0007-0.00060.000377.206572.683243.387
240.0236-0.0386-0.041400.0040.00660-0.00030.0002000.00060.0002-0.000100.00010.00180.00240.00010.0013068.663357.3962273.129
250-0.0126-0.00820-0.01210.00220-0.00010.00020.0001-0.00010.00010-0.00010.00010.00010.00070.000400.0006-0.0009103.91117.6023272.148
260-0.005-0.00140-0.00490.00150-0.00010.00020-0.00010.00010-0.00010.00010.00010.0005-0.00010.00020.0006-0.0005104.16411.4975270.976
2700.0001-0.00320.0006-0.00370.00140-0.000100000000.00010.00030.000300.0006-0.000199.04539.9099271.742
2800.00180.00320-0.06290.021500.0001000.0001-0.00050.00010-0.00010.0010.00070.00070.00030.0025-0.001108.71912.995259.544
290-0.004-0.00280-0.01080.01170-0.00020.0001-0.0001-0.000100.00020.00010.00010.00030.00050.00050.00010.0007-0.0006106.98921.264270.588
300-0.01570.00150-0.00690.00540-0.000300-0.000200-0.00020.00020.00030.0006-0.000400.0008-0.0005109.98124.92270.628
3100.0005-0.00060.0006-0.00180000000-0.0001000.0003-0.0002-0.0003-0.00010.0008-0.0001118.51428.8461257.354
320-0.0086-0.00010-0.00900-0.0001-0.0001-0.000100.00050-0.000100.00090.00140.0001-0.00010.0004-0.000996.209626.3846266.245
3300.00190.00030-0.0024000-0.00010.0001-0.0001-0.0001000.00010.0002-0.00030.0001-0.00010.0003-0.0003102.77310.5551306.929
340.002-0.0004-0.00360.00070.00010.001200000-0.00020000.0001-0.00010.000100.0003-0.0003103.63812.6446301.969
350.00050.0006-0.00130.00050.000300000000000.0002-0.00010.00010.000100106.42222.602303.679
3600.00060.0020-0.0006000.00010.0001-0.00010-0.00010000.00010.00010.0001-0.00030.0003-0.0003106.58813.8677298.72
370.00010.0015-0.00040.00050.00010.00040000000000.0002-0.00030.000100.0003-0.0001102.02923.7219303.879
3800.0001-0.00010-0.00230.00040000000000.0002-0.00010.00010.00010.0011-0.0004109.1515.619291.393
390-0.0006-0.00020.0009-0.00090.001300-0.0001-0.000100.00010000.00020.00010.0006-0.00020.0008-0.0004104.5912.9815288.559
400-0.00060.00070.00380.00870.01010-0.0001-0.0004-0.00010.00010.0002-0.00020-0.00010.00050.00010.0007-0.00030.0007-0.0003106.5075.287282.355
410-0.0279-0.01770.0077-0.00470.00050-0.00020.00020.0001-0.00010.00020-0.00040.00020.00080.00090.0006-0.00070.0002-0.000297.352337.1504230.497
420-0.0162-0.00070.0023-0.0093000.0003-0.0004-0.00020.0001-0.00020.00030-0.000100.00060.0003-0.00010.0009-0.0008107.06627.7612234.25
430.0024-0.0343-0.00250.0241-0.00450000.00030.00010-0.0004-0.00030.000300.00020.0020.0018-0.00110.00170104.6536.9802235.803
440.0428-0.04180.01690.0414-0.02170.028800.00020-0.00080.00010.00020.0001-0.0003-0.0001-0.00120.0022-0.00240.0009-0.0001-0.0005101.27429.3834201.291
450-0.00520.005800.0125000.0001-0.0002-0.0002-0.0001-0.00030.0002-0.00010.000100.00110.0012-0.0003-0.00070.0004106.4435.0525229.537
4600.00140.001100.00420.0026-0.00010.00030-0.0004-0.00010.0004-0.0001-0.00020.00010.00010.00060.0009-0.00080.0004-0.000399.908815.4315236.07
4700.0097-0.00050.01610.0158000.0005-0.00050.0002-0.0002-0.00010.0005-0.00090.000200.0010.0015-0.00140.00040.0003101.4666.3665237.313
480.0078-0.0359-0.00870.02720.05480.01640-0.0003-0.0013-0.00040.00070.00110-0.0004-0.0008-0.00110.0008-0.00020.0014-0.0012-0.0004105.85719.3514205.917
490-0.0063-0.000400.00740.004900-0.000100-0.000100000.00070.00020.0003-0.0005-0.000570.0818156.175256.784
500-0.00760.002700.004500000000-0.0001000.00030.00040-0.0007-0.000369.6632162.095256.574
510-0.00130.001700.000900-0.0001000000.00010-0.000100.00010-0.0008-0.000274.5514163.91257.741
520-0.0037-0.00150-0.00260.01630000-0.00010.0004-0.0002-0.00010.0001-0.00040.00050.00010.0002-0.0013-0.000365.9853161.58244.503
530-0.003-0.0020-0.00310.00290-0.000100.0002000.000100-0.0002-0.00020.00020.00040-0.000267.4645152.491254.801
540-0.0091-0.00360-0.00250.0020-0.00010.00010.0001-0.00010.00010.0001-0.00010-0.000100.00010.0003-0.0002-0.000564.9658148.531254.09
550.00070.00170.00010.00090.00320000000000-0.0002-0.00030.00030.0001-0.00050.000257.7088145.276239.729
560.00720.0037-0.012800.00290.0026-0.0001-0.00010.0002-0.00010.0001-0.00030.00030-0.0001-0.00040.00030.00060.0006-0.0005-0.000278.8062148.478250.8
570.0004-0.00090.00130-0.00040.00120000000000.0001000.00010068.1785159.325292.224
580.0003-0.00060.001100.00020.00090000.000100.000100000.00010.00020.00010-0.000167.2633157.73286.895
590.00020.00050.00010.00050.000200000000000.0001-0.00010.000100065.4953146.748286.919
600.00080.00210.002100.00090.00100-0.00010.000100.0001000000.00010.00010-0.000164.3414157.043283.004
610-0.000200.00050.00030.00010000000000.000100.000100070.1505146.039287.588
6200.0005-0.001700.00340.00030-0.000100.00010-0.000100000.00020.00030.0002-0.0004-0.000262.4261165.733276.751
630.00060.0013-0.002800.00220.0015000.000100-0.0001-0.000100-0.00010.00010.00020.0002-0.0003-0.000167.4722168.595274.863
640.0076-0.0018-0.013100.00470.003500.00010.000100.0001-0.00010-0.00020-0.0001-0.00010.00020.0003-0.0007-0.000266.1338167.16268.304
650.0138-0.0058-0.00250.0029-0.00640.00030-0.00030-0.0003-0.0001-0.00010.00010.00020.0001-0.00030.00030.00030-0.0001080.8717141.359214.151
66000.006500.0011000.00030.0003-0.00030.00010.0001-0.000200-0.00040.0001-0.00040.0003-0.0005-0.000570.1449149.649217.915
670.0076-0.0106-0.01450.0154-0.002200-0.00020.0002-0.00040.00030.00010.0002-0.0002-0.0003-0.00070.0016-0.000500.00040.000273.1608140.605218.815
680.0421-0.0314-0.02960.02110.0295000.00020.0004-0.0003-0.0001-0.0009-0.00060.00030-0.00160.00160.00220.0010.00130.00179.4243151.779186.082
690.0078-0.0137-0.00550.00510.00290.00050-0.0002-0.000100.00010.0002-0.0001-0.0002-0.0002-0.00020.0003-0.00070.0001-0.00010.000969.0743172.8215.305
700.00150.00440.00130.00470.0046000.0003000-0.00010.00010.00020-0.0008-0.0001-0.0003-0.0002-0.00060.000476.458162.266221.518
7100.02050.0070.01370.010400.00010.00010.00050.0002-0.00020.0002-0.00070.00020.0001-0.00080-0.0007-0.0004-0.00080.000773.7423171.07223.637
720.0464-0.0142-0.04180.0144-0.01540.0099-0.0002-0.00090.00070.00010.0003-0.0010.00070.0008-0.0001-0.0019-0.00110.00330.00070.00240.001373.4636160.711190.921
730.00490.0069-0.00140.00310.00130.0019-0.00010.00030000.00010-0.00010.0001-0.0001-0.0001-0.00100.0005-0.000379.0369109.228196.881
740.0010.00310.00140-0.0023000-0.00010-0.00010.00010.000100.0001-0.0002-0.0002-0.0003-0.0001-0.00010.000183.9846105.655196.22
750-0.00050.001500.001300000000.000100-0.00040.0002-0.0002-0.00010.00050.000287.3364108.857193.548
760.01830.00770.04360-0.02260.0145-0.00010.00040.00030.0004-0.00040.00030.00040.00010.0005-0.0001-0.0007-0.0002-0.00020.00120.000285.0706104.114208.644
770.00420.00770.01360.00180.00410-0.00010.0001-0.0001-0.0001-0.00010.00010.0001-0.00010.0001-0.00020-0.0006-0.0002-0.0001075.3802108.967200.089
78000.01330.00050.0024000.00020.0001-0.0001-0.00010.00010-0.00010.0001-0.00010-0.00040.0001-0.0003-0.000370.9491108.497201.985
790.00060.0006-0.00170-0.00080.00070-0.00010000.00010.0001-0.00010-0.00010.00010.00020.00030.0001068.739105.877217.612
800.0002-0.010.00350.0007-0.00670-0.000100.00030.000100-0.0001-0.000100.00010.0008-0.0017-0.00070.00030.000777.9828121.164202.179
810.001-0.00030.00020.0001-0.00040.00130000000.0001000.00010-0.00010.0001-0.00010.000171.1296101.267162.892
820.0012-0.0013-0.00050.0014-0.00330.00300-0.0001000.00010.0001000.00010-0.00030.0001-0.0002070.5086102.103168.726
830.00020-0.000300.0002000000000000-0.00010.00010060.9864105.653171.03
8400.00090.0003000.000500-0.0001000.00010.000100-0.00010-0.00030.0001-0.0001069.6635101.042173.133
850.0003-0.00010.00010.0002-0.00030.000200000000000-0.00010-0.00010.000161.9576109.812169.424
8600.0016-0.00210.00010.0015000.00010.00010000000.000100.0001-0.0001-0.0007-0.000178.100594.9688178.205
870-0.0006-0.00150.00130.00240.000200.0001000-0.000100.000100.00010.00010.0001-0.0001-0.0002083.364298.2667178.087
880.00460.01460.0060.00630.01320.0021000.00010-0.000200.000100.00020.0003-0.0001-0.0001-0.0001-0.0007083.381198.722185.041
890-0.00920.00860.0188-0.01970.00320000.00010.0002-0.00010.00010.0001-0.0002-0.00010.0007-0.0001-0.00010.00190.0003104.75103.859232.191
900-0.00610.01390-0.00730.00090-0.00010.00010.0002-0.0002-0.0002-0.00040.00050.00020.00010-0.0007-0.00060.001-0.000497.9085114.836226.836
910.0104-0.01180.00370.0047-0.00970.009800.000100.00020-0.00020.00030.000300.00010.00050.0007-0.00030.0010.0003102.355105.942221.08
920.01610.00690.04080.0112-0.00620.03150.00010.0002-0.00010.00030.0002-0.000500.0005-0.00030.0003-0.0001-0.00120.00130.0014-0.0013106.878116.25256.083
930.01250.00850.003700.00930.0001-0.0001-0.00030.00020.00090.0002-0.0001-0.00030-0.0001-0.0007-0.00050.00050.00070.0006-0.000789.0199132.543236.244
940.00330.0028-0.00480.00560.00040.00110-0.00010.00010.00030.0002-0.00010.00030.0002-0.0001-0.0001-0.0001-0.00030.00010.0005-0.000286.9841118.733234.482
950.0142-0.0142-0.00670-0.02750.00530.0001-0.00020.00010.0009-0.000200.0003-0.00020.0001-0.000100.00190.00050.0011-0.000982.1612126.996234.39
960.0008-0.00080.00620.0110.01270.01850-0.0001-0.00020.00010.0001-0.00050.00020.0002-0.00010.0002-0.0008-0.00050.00030-0.0006105.097126.876261.566
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1{A|3 - 12}
2X-RAY DIFFRACTION2{A|21 - 28}
3X-RAY DIFFRACTION3{A|31 - 37}
4X-RAY DIFFRACTION4{A|59 - 85}
5X-RAY DIFFRACTION5{A|94 - 103}
6X-RAY DIFFRACTION6{A|110 - 118}
7X-RAY DIFFRACTION7{A|141 - 150}
8X-RAY DIFFRACTION8{A|152 - 173}
9X-RAY DIFFRACTION9{A|186 - 193}
10X-RAY DIFFRACTION10{A|199 - 208}
11X-RAY DIFFRACTION11{A|214 - 218}
12X-RAY DIFFRACTION12{A|241 - 248}
13X-RAY DIFFRACTION13{A|258 - 262}
14X-RAY DIFFRACTION14{B|6 - 11}
15X-RAY DIFFRACTION15{B|21 - 28}
16X-RAY DIFFRACTION16{B|60 - 70}
17X-RAY DIFFRACTION17{D|5 - 26}
18X-RAY DIFFRACTION18{D|39 - 55}
19X-RAY DIFFRACTION19{D|66 - 105}
20X-RAY DIFFRACTION20{D|133 - 202}
21X-RAY DIFFRACTION21{E|5 - 26}
22X-RAY DIFFRACTION22{E|39 - 55}
23X-RAY DIFFRACTION23{E|66 - 105}
24X-RAY DIFFRACTION24{E|133 - 202}
25X-RAY DIFFRACTION25{F|3 - 12}
26X-RAY DIFFRACTION26{F|21 - 28}
27X-RAY DIFFRACTION27{F|31 - 37}
28X-RAY DIFFRACTION28{F|59 - 85}
29X-RAY DIFFRACTION29{F|94 - 103}
30X-RAY DIFFRACTION30{F|110 - 118}
31X-RAY DIFFRACTION31{F|141 - 150}
32X-RAY DIFFRACTION32{F|152 - 173}
33X-RAY DIFFRACTION33{F|186 - 193}
34X-RAY DIFFRACTION34{F|199 - 208}
35X-RAY DIFFRACTION35{F|214 - 218}
36X-RAY DIFFRACTION36{F|241 - 248}
37X-RAY DIFFRACTION37{F|258 - 262}
38X-RAY DIFFRACTION38{G|6 - 11}
39X-RAY DIFFRACTION39{G|21 - 28}
40X-RAY DIFFRACTION40{G|60 - 70}
41X-RAY DIFFRACTION41{I|5 - 26}
42X-RAY DIFFRACTION42{I|39 - 55}
43X-RAY DIFFRACTION43{I|66 - 105}
44X-RAY DIFFRACTION44{I|133 - 202}
45X-RAY DIFFRACTION45{J|5 - 26}
46X-RAY DIFFRACTION46{J|39 - 55}
47X-RAY DIFFRACTION47{J|66 - 105}
48X-RAY DIFFRACTION48{J|133 - 202}
49X-RAY DIFFRACTION49{K|3 - 12}
50X-RAY DIFFRACTION50{K|21 - 28}
51X-RAY DIFFRACTION51{K|31 - 37}
52X-RAY DIFFRACTION52{K|59 - 85}
53X-RAY DIFFRACTION53{K|94 - 103}
54X-RAY DIFFRACTION54{K|110 - 118}
55X-RAY DIFFRACTION55{K|141 - 150}
56X-RAY DIFFRACTION56{K|152 - 173}
57X-RAY DIFFRACTION57{K|186 - 193}
58X-RAY DIFFRACTION58{K|199 - 208}
59X-RAY DIFFRACTION59{K|214 - 218}
60X-RAY DIFFRACTION60{K|241 - 248}
61X-RAY DIFFRACTION61{K|258 - 262}
62X-RAY DIFFRACTION62{L|6 - 11}
63X-RAY DIFFRACTION63{L|21 - 28}
64X-RAY DIFFRACTION64{L|60 - 70}
65X-RAY DIFFRACTION65{N|5 - 26}
66X-RAY DIFFRACTION66{N|39 - 55}
67X-RAY DIFFRACTION67{N|66 - 105}
68X-RAY DIFFRACTION68{N|133 - 202}
69X-RAY DIFFRACTION69{O|5 - 26}
70X-RAY DIFFRACTION70{O|39 - 55}
71X-RAY DIFFRACTION71{O|66 - 105}
72X-RAY DIFFRACTION72{O|133 - 202}
73X-RAY DIFFRACTION73{P|3 - 12}
74X-RAY DIFFRACTION74{P|21 - 28}
75X-RAY DIFFRACTION75{P|31 - 37}
76X-RAY DIFFRACTION76{P|59 - 85}
77X-RAY DIFFRACTION77{P|94 - 103}
78X-RAY DIFFRACTION78{P|110 - 118}
79X-RAY DIFFRACTION79{P|141 - 150}
80X-RAY DIFFRACTION80{P|152 - 173}
81X-RAY DIFFRACTION81{P|186 - 193}
82X-RAY DIFFRACTION82{P|199 - 208}
83X-RAY DIFFRACTION83{P|214 - 218}
84X-RAY DIFFRACTION84{P|241 - 248}
85X-RAY DIFFRACTION85{P|258 - 262}
86X-RAY DIFFRACTION86{Q|6 - 11}
87X-RAY DIFFRACTION87{Q|21 - 28}
88X-RAY DIFFRACTION88{Q|60 - 70}
89X-RAY DIFFRACTION89{T|5 - 26}
90X-RAY DIFFRACTION90{T|37 - 52}
91X-RAY DIFFRACTION91{T|58 - 97}
92X-RAY DIFFRACTION92{T|133 - 202}
93X-RAY DIFFRACTION93{S|5 - 26}
94X-RAY DIFFRACTION94{S|39 - 55}
95X-RAY DIFFRACTION95{S|66 - 105}
96X-RAY DIFFRACTION96{S|133 - 202}

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