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- PDB-5w1w: Structure of the HLA-E-VMAPRTLVL/GF4 TCR complex -

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Basic information

Entry
Database: PDB / ID: 5w1w
TitleStructure of the HLA-E-VMAPRTLVL/GF4 TCR complex
Components
  • Beta-2-microglobulinBeta-2 microglobulin
  • GF4 T cell receptor alpha chain
  • GF4 T cell receptor beta chain
  • HLA class I histocompatibility antigen, alpha chain E
  • leader peptide of HLA class I histocompatibility antigen, A alpha chain
KeywordsIMMUNE SYSTEM / T-cell receptor / TCR / HLA-E / CMV / pMHC-TCR complex
Function / homology
Function and homology information


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 tolerance induction / natural killer cell lectin-like receptor binding / negative regulation of 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 tolerance induction / natural killer cell lectin-like receptor binding / negative regulation of natural killer cell activation / positive regulation of natural killer cell activation / negative regulation of natural killer cell mediated cytotoxicity / positive regulation of interleukin-13 production / positive regulation of natural killer cell mediated cytotoxicity / positive regulation of natural killer cell proliferation / T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-dependent / positive regulation of memory T cell activation / positive regulation of immunoglobulin production / TAP complex binding / antigen processing and presentation of exogenous peptide antigen via MHC class I / 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 / endoplasmic reticulum exit site / beta-2-microglobulin binding / TAP binding / protection from natural killer cell mediated cytotoxicity / negative regulation of T cell proliferation / 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 / detection of bacterium / T cell receptor binding / 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 / 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 / peptide antigen assembly with MHC class I protein complex / 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 / MHC class II protein complex / positive regulation of receptor-mediated endocytosis / cellular response to nicotine / recycling endosome membrane / phagocytic vesicle membrane / specific granule lumen / 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 / positive regulation of type II interferon production / sensory perception of smell / negative regulation of neuron projection development / positive regulation of tumor necrosis factor production / E3 ubiquitin ligases ubiquitinate target proteins / 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 / T cell receptor signaling pathway / protein refolding / early endosome membrane / protein homotetramerization
Similarity search - Function
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 ...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
HLA class I histocompatibility antigen, A alpha chain / HLA class I histocompatibility antigen, alpha chain E / Beta-2-microglobulin
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.1 Å
AuthorsGras, S. / Walpole, N. / Farenc, C. / Rossjohn, J.
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 5, 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: HLA class I histocompatibility antigen, alpha chain E
B: Beta-2-microglobulin
C: leader peptide of HLA class I histocompatibility antigen, A alpha chain
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: leader peptide of HLA class I histocompatibility antigen, A alpha chain
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: leader peptide of HLA class I histocompatibility antigen, A alpha chain
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: leader peptide of HLA class I histocompatibility antigen, A alpha chain
S: GF4 T cell receptor alpha chain
T: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)381,03820
Polymers381,03820
Non-polymers00
Water0
1
A: HLA class I histocompatibility antigen, alpha chain E
B: Beta-2-microglobulin
C: leader peptide of HLA class I histocompatibility antigen, A alpha chain
D: GF4 T cell receptor alpha chain
E: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)95,2605
Polymers95,2605
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: leader peptide of HLA class I histocompatibility antigen, A alpha chain
I: GF4 T cell receptor alpha chain
J: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)95,2605
Polymers95,2605
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: leader peptide of HLA class I histocompatibility antigen, A alpha chain
N: GF4 T cell receptor alpha chain
O: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)95,2605
Polymers95,2605
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: leader peptide of HLA class I histocompatibility antigen, A alpha chain
S: GF4 T cell receptor alpha chain
T: GF4 T cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)95,2605
Polymers95,2605
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)73.371, 225.926, 276.267
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 / 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
leader peptide of HLA class I histocompatibility antigen, A alpha chain


Mass: 1000.278 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-A / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-Gold(DE3)pLysS AG / References: UniProt: P04439*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

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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: 3 Å3/Da / Density % sol: 59.06 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: 0.2 m Na.K 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: Sep 28, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.1→50.29 Å / Num. obs: 84282 / % possible obs: 100 % / Redundancy: 2 % / Biso Wilson estimate: 80.66 Å2 / CC1/2: 0.994 / Rmerge(I) obs: 0.06136 / Net I/σ(I): 10.74
Reflection shellResolution: 3.1→3.211 Å / Redundancy: 2 % / Rmerge(I) obs: 0.3366 / Mean I/σ(I) obs: 2.06 / Num. unique obs: 8335 / CC1/2: 0.78 / % possible all: 100

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Processing

Software
NameVersionClassification
BUSTER2.10.2refinement
XDSdata reduction
SCALAdata scaling
RefinementResolution: 3.1→50.29 Å / Cor.coef. Fo:Fc: 0.886 / Cor.coef. Fo:Fc free: 0.845 / Rfactor Rfree error: 0 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.443
RfactorNum. reflection% reflectionSelection details
Rfree0.263 4202 4.99 %RANDOM
Rwork0.215 ---
obs0.217 84282 99.8 %-
Displacement parametersBiso mean: 80.66 Å2
Baniso -1Baniso -2Baniso -3
1--24.0701 Å20 Å20 Å2
2--8.6458 Å20 Å2
3---15.4243 Å2
Refine analyzeLuzzati coordinate error obs: 0.44 Å
Refinement stepCycle: 1 / Resolution: 3.1→50.29 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms26428 0 0 0 26428
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.00727213HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.0737002HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d9230SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes775HARMONIC2
X-RAY DIFFRACTIONt_gen_planes3917HARMONIC5
X-RAY DIFFRACTIONt_it27213HARMONIC20
X-RAY DIFFRACTIONt_nbd
X-RAY DIFFRACTIONt_omega_torsion2.54
X-RAY DIFFRACTIONt_other_torsion20.5
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_contact28413SEMIHARMONIC4
LS refinement shellResolution: 3.1→3.18 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.308 325 5.27 %
Rwork0.254 5847 -
all0.257 6172 -
obs--100 %
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)
10-0.0087-0.01270.01120.03240.0131-0.000200.00020.000400.00060.00020.00010.00020.00090.00080.0014-0.0018-0.0033-0.000475.9151296.61157.0978
20-0.0072-0.01010.00250.00450.00330.00010.00040.00060.0002-0.0003-0.00010.0005-0.00030.000100.0010.0005-0.0013-0.00210.001279.6034301.43157.4214
30-0.0006-0.004200.00460.0034-0.0001-0.00020.00040.0001-0.00010.0002-0.0002-0.00020.00020.00080.00010.0005-0.0005-0.0008-0.000783.0447300.17461.2526
40-0.00650.03980.05470.07010-0.0006-0.00110.0015-0.0018-0.00010.002400.00210.0006-0.0012-0.0003-0.0066-0.00250.00070.002882.8674300.27945.3106
50-0.0129-0.01760-0.01890-0.00040.00010.0010.0004-0.00050.00060.0004-0.00040.0008-0.00180.00140.0006-0.0022-0.00170.002773.0589294.98353.369
60.0047-0.0379-0.04120.00480.0170.0053-0.0004-0.00080.0002-0.0002-0.00020.0009-0.0003-0.00020.0005-0.00080.00130.0019-0.0012-0.00240.001769.3898293.49150.8922
70.00480.01870.01540.00690.01620.00600-0.00050.00030.0001-0.00040.00030.0001-0.0002-0.00050.0001-0.0053-0.0009-0.0030.002370.2489292.11134.7541
80-0.0211-0.00080-0.01210-0.0003-0.0004-0.00020.00210.0003-0.00070.0003000.00050.00080.004-0.00390.00430.002379.2014284.18455.5132
90.00210.007-0.01110.0043-0.00890-0.0001-0.00010.0003-0.0001-0.00020.0002-0.0001-0.00030.0003-0.0005-0.00080.0018-0.0003-0.00060.000559.168308.18386.5057
1000.0114-0.02590.0106-0.00370-0.00010.00010.0002-0.00020.00010.00040.0001-0.000100.0003-0.00130.0033-0.0021-0.0020.000160.3721306.03681.5671
1100.001-0.0020.00350.0020.000300000.000100.0001-0.0001-0.00010.0004-0.00030.0008-0.0006-0.00110.000852.7766299.56279.0769
1200.0111-0.00630.01320.007200-0.00010.0002-0.00050.00010.00060-0.00010-0.0007-0.00130.0013-0.0011-0.00110.001559.8719306.01677.0538
130.00130.0038-0.00190.0024-0.00020.0007000000.000100-0.00010.0003-0.00050.0005-0.0001-0.00050.000954.6253296.26581.6402
140-0.01450.00170.00340.0113000-0.00010.0005-0.000100.0001-0.000200.00010.00220.0012-0.0003-0.0049-0.000167.0504312.80171.394
150-0.03140.00880.00730.015300-0.0001-0.00010.00020-0.00030.00010.0001000.00320-0.0024-0.0016-0.000272.9209312.22972.4229
160.03-0.10590.02560.02160.043300.0002-0.0003-0.00080.0006-0.00020.0006-0.00010.00040-0.00130.0024-0.0016-0.0019-0.00540.002974.4393310.24466.05
170.0108-0.0431-0.00840.0248-0.01320.0007-0.00030.0006-0.0012-0.00110.0006-0.00050.0011-0.0004-0.0003-0.00110.00310.0054-0.0002-0.0005093.3941268.77924.0601
180.0027-0.00060.01490.01830.00420-0.00030.00010.0003-0.00020.0004-0.0002-0.00020.0013-0.0001-0.0009-0.00050.0031-0.00020.00210.00290.622282.47423.5021
190.12190.05270.03590.01850.02860.0214-0.0004-0.00060.001-0.0020.0006-0.0010.0003-0.0011-0.0002-0.0026-0.0025-0.0010.0044-0.00110.000986.22274.09824.4076
200.0608-0.038-0.05540.12520.09680.12380.00010.0008-0.00110.00030.0003-0.0017-0.00150.0019-0.0004-0.00740.00630.00710.0042-0.00320.0023112.597271.3790.2697
210.01010.0182-0.02510.0214-0.0501000.00040-0.00080.00050.0001-0.00070.0017-0.00060.0005-0.00440.0013-0.00110.00180.0008105.803299.47424.1224
220.03270.0516-0.016200.00810.00920.0002-0.0004-0.0006-0.0013-0.0008-0.00050.00090.00080.0006-0.0028-0.00210.00460.0014-0.00010.002100.797289.0231.4094
230.08350.1386-0.03710.0364-0.04940-0.0002-0.00010.0013-0.0010.0018-0.0001-0.0010.0032-0.0015-0.002-0.00790.0005-0.00020.00010.003103.753297.39933.0456
240.30750.3073-0.368800.04430-0.00040.00460.00020.0050.0014-0.00320.0037-0.0014-0.001-0.0167-0.00560.0180.01060.0010.0032111.912282.7323.1354
2500.0331-0.04160.00930.11820.0316000.0004-0.0005-0.00010.00020-0.00010.00010.0025-0.00580.0042-0.0012-0.0059-0.002577.5848242.5674.6778
2600.0298-0.015200.03290.007400.000300.0002-0.0001-0.00020.00010.000300.0007-0.00370.00110-0.0031-0.001377.3343236.4915.7435
2700.0179-0.00920.0040.02160.00630.00010.0004-0.000400.00020.00020.00010.0002-0.00020.0007-0.0030.002-0.0004-0.0042-0.001182.5007234.7865.2998
2800.01450.036300.31210-0.00010.0001-0.0006-0.0012-0.00060.000200.00030.00070.0005-0.00660.0076-0.0001-0.013-0.002372.4432238.33717.2118
2900.0328-0.003700.0530.049400.00050.0003-0.0002-0.00060.00020.0003-0.00020.00060.0022-0.00480.0027-0.0004-0.0029-0.001574.5891246.1886.122
3000.0638-0.021100.05810.040700.0010-0.0003-0.00060.00010.000100.00070.0015-0.00460.00040-0.0029-0.001871.6911249.9186.1118
3100.005-0.00310.00570.00230.0035000.00030.000100.0001-0.0001000.0019-0.0018-0.001-0.0014-0.0024-0.00163.1008254.11719.2739
320.00130.1154-0.01170.01710.108300.00020.0009-0.00060.0006-0.0001-0.0013-0.00030.0004-0.00010.0005-0.01310.0056-0.0004-0.004-0.001285.3071251.13910.6324
330.00080.003-0.003500.00600-0.00010-0.0001-0.00010.000100.00020.0001-0.0001-0.00070.00110.0002-0.0011-0.000779.067235.774-30.0471
340.0010.0064-0.00170-0.0011000-0.000100.00010.0002-0.00010-0.00010.0004-0.00110.00110.0001-0.0011-0.00178.0409237.916-25.1982
3500.0025-0.00030.0004-0.00050.0006000.0001-0.000100.0001-0.00010.000100.0005-0.00040.000500.0001-0.000775.7338247.987-26.6238
3600.0019-0.00480-0.00730.0020-0.00010.0003-0.000100.0004-0.00010.000100.0006-0.00120.0015-0.0004-0.0005-0.000975.0067239.295-22.0358
3700.00140.00050.0016-0.00020.000400.00010-0.00010.00010.00010000.0009-0.00040.0002-0.0001-0.0005-0.000180.3283248.696-26.7979
380.00270.0050.00440.00310.01220.005700.00010.00010.00020.00020.00010.00010-0.00020.0007-0.00110.00080.0002-0.0037-0.000472.3598230.997-14.9836
3900.0096-0.00930.00010.007300.00010.0002-0.00010.00030.0002-0.0001-0.00010-0.00020.0001-0.00230.00220.0002-0.0023-0.001276.5968228.124-11.8878
400.00370.0268-0.00320.00690.01120.000200.0004-0.0004-0.0001-0.0003-0.0006-0.00020.00090.00030.0014-0.00290.0022-0.0012-0.0035-0.001174.7053230.268-5.6644
410.0130.0707-0.01560.03970.00450.00020.0004-0.00040.00090.0014-0.0012-0.00010.00020.00120.00080.0008-0.00390.001-0.0005-0.00560.000683.4027262.51746.1984
4200.0554-0.01920.03090.04830.00250.0001-0.0003-0.00120.00010.0004-0.00010.0001-0.0003-0.00050.0015-0.00360.00460.0002-0.004-0.00273.7271253.0842.3565
4300.0981-0.05960.08590.056600.00020-0.00080.0008-0.000200.0004-0.0018-0.00010.0005-0.00580.0071-0.0032-0.00290.004276.3004262.19140.7383
440.04860.13020.18240.12470.18910.0524-0.0002-0.0034-0.00160.00110.0005-0.00070.00170.0027-0.00030.0023-0.008-0.0110.0002-0.0006-0.004279.4254.44975.6751
450.01030.0491-0.01540-0.12390-0.0002-0.0001-0.00070.00140.00010.00070.00140.00040.00010.001-0.00460.0045-0.00180.00450.001374.0661230.51647.2961
4600.00920.00730.0224-0.03650.0216-0.0002-0.001200.0007-0.0003-0.00120.00010.00080.00050.0017-0.00360.0017-0.00330.00010.000680.9989240.63440.8032
470-0.0152-0.00950.0371-0.10930.0001-0.0001-0.0002-0.0015-0.000300.00060.00220.0020.00010.0022-0.0040.008-0.0060.00060.003179.1183231.96339.464
480-0.0736-0.0890.0508-0.44120.13380.0002-0.002-0.00250.00060.0027-0.0037-0.00180.0045-0.0030.00480.002-0.0009-0.0020.0153-0.007774.5116244.98870.6803
4900.02060.03430.01050.01430.005600.00060.00040.0002-0.00010.00030-0.00040.00020.0006-0.0009-0.0036-0.00010.0016-0.0014117.57220.75358.019
500.00810.01490.00510-0.00620-0.0001-0.00010.0002-0.00010.000100.00010.00040-0.0006-0.0008-0.0013-0.00010.0010.0003122.397217.03457.4434
510-0.0035-0.00160-0.0067000.00020.0001-0.00020-0.000200.00010-0.00090.00030.00030.00040.00220125.842220.01154.6643
520.03050.03880.15130-0.04090.081-0.00050.0005-0.00030.0009-0.00070.00090.00020.00020.00120.001-0.003-0.0041-0.00120.0061-0.0001123.36215.74369.8865
530.00580.01960.03520.00410.00380.0015-0.00010.00090.0004-0.00030.00010.00030.0002-0.00050-0.0005-0.0018-0.0025-0.0002-0.00070.0005113.873220.78261.3288
540.00410.0140.02230.00440.00580-0.00010.0002-0.0003-0.0002-0.00020.0001-0.0002-0.00050.0003-0.00010.0006-0.00160-0.0004-0.0005109.557220.763.2602
550-0.0002-0.00030-0.000700-0.00010.00020-0.00010.00020-0.00020.0001-0.00050.00010.00020.00070.0003-0.0002107.125218.10278.8021
560-0.0354-0.01760.01680.00640-0.00060.00020.00080.00020.00070.0002-0.0007-0.0001-0.00020.00170.0033-0.0061-0.00350.00240.0015117.264232.84362.8837
570.0015-0.00040.00070.0008-0.00320.00450000000-0.00010.00010.00050.0001-0.00060.0004-0.00050.0001109.228213.05423.8997
580-0.00260.00360.0047-0.004100-0.0001-0.0004-0.0001-0.00010.00030.00010.00010.00010.0004-0.0003-0.00130-0.0006-0.0005109.086214.07529.4961
590.0008-0.00190.000800.00250.0004000-0.000100.00010000.00020.0003-0.00080.0005-0.0004-0.000199.5734217.88531.4328
6000.00120.003700.0024000.0001-0.0002-0.00020.00010.00030.0003-0.0002-0.0001-0.00020.0004-0.00150.0001-0.0002-0.0002107.781213.00433.9341
610.0021-0.0025-0.0010.00090.00070.00010-0.0001000000000.0002-0.00030.0003-0.00040.0002101.229221.95529.9962
6200-0.00310.00240.00510.000100.00010.0002-0.0003-0.00010-0.0001000.000600.0005-0.0003-0.0015-0.0005115.699207.03339.108
6300.0006-0.003200.00130.001400.0001-0.0001-0.00020.0001-0.000200.0001-0.00010.00020-0.0006-0.0003-0.0002-0.0006121.357209.1339.6503
640.00880.04090.0070.01430.03500.00010.00040.0002-0.0007-0.0004-0.00020.00050.00060.00030.0008-0.0005-0.0008-0.0006-0.0006-0.0004121.299209.93146.4651
650-0.04580.0240.0181-0.03420.00590.0001-0.00040.00120.0004-0.0001-0.0002-0.00030.000100.0015-0.00040.0010.00090.0051-0.0028127.659244.02997.2362
6600.0014-0.01860.0390.0130.014-0.0001-0.00020.00010.00030.0007-0.00020.00060.0004-0.00060.00220.0002-0.003-0.00040.0038-0.0017125.571230.28595.6937
670.02350.011-0.00220.0342-0.02240.01880.0005-0.0016-0.00010.0007-0.0008-0.00030.0006-0.00080.00040.00220.0009-0.00420.00110.0078-0.0015120.813238.59895.4416
680.0060.03490.01970.04890.10190.05980-0.0008-0.00020.0008-0.0002-0.00150.00110.00080.00020.0007-0.0075-0.0059-0.0009-0.0018-0.0019144.792238.969122.534
690-0.00480.02010.0129-0.05590-0.0001-0.0006-0.0003-0.00030.001-0.00080.00060.001-0.00090.0005-0.0013-0.0009-0.00180.00580.0013143.346215.55993.5439
700.0066-0.04130.0260.0103-0.00770.00350.0003-0.0001-0.00020.0002-0.00030.0003-0.00090.00080.00010.00060.0004-0.0033-0.00090.00310.0007137.377226.63587.5851
710-0.02280.10580.0262-0.1114000.0012-0.0004-0.00120.00050.0003-0.00080.0034-0.00060.00070.0006-0.0027-0.00350.00860.0028141.541219.20885.0964
720.00280.10690.02530.04890.03560.0534-0.00020.0007-0.00020.00190.0022-0.0024-0.00150.0004-0.00190.0004-0.01-0.01030.00140.0071-0.0029144.999228.077117.359
730-0.0213-0.005100.03510.027400-0.00080.00020.0001-0.0002-0.0001-0.000200.00090.00090.00050.0014-0.0017-0.0026108.955267.819117.802
740-0.0267-0.003500.01150.010300-0.00030.0002-0.0001-0.0004-0.0002-0.000300.00010.00230.0010.0006-0.0019-0.001108.296273.87117.398
7500.0010.00410.00450.00790.0016000-0.00010000.0001-0.00010.00030.0006-0.00030.0004-0.002-0.0011113.256275.641118.534
760-0.03920.013200.11670.0405-0.00010.00010.00050.00050.00060.0012-0.0007-0.0006-0.0005-0.00140.0036-0.00070.0014-0.0042-0.0004104.59272.932105.453
770-0.01760.003700.01310.01980.0001-0.0004-0.00030.0005-0.00030-0.0001-0.00040.0002-0.00010.0005-0.00050.0011-0.0009-0.0011106.254264.049115.824
780-0.0319-0.004300.00940.01620.0001-0.000100.0003-0.00010.0002-0.0001-0.000400.00040.00040.00120.0007-0.0006-0.0016103.729260.148115.217
790.00330.00270.00720.00470.00640.00700.000100.00010-0.000100.00020-0.000200.00010.0009-0.0006096.4924256.861100.981
800.01230.0041-0.029200.02540.01050-0.00070.0004-0.00020.0001-0.00050.00040.0005-0.0001-0.00020.0020.00030.0017-0.0006-0.0017117.614260.124111.888
810.00110.00010.0040-0.00150.00380-0.000100.0001000-0.000100.0002-0.00010.00030.00050.0002-0.0003107.541271.028153.38
820.0059-0.00370.00960.0026-0.00460.00520-0.000100.000100.0003-0.0001-0.000200.00020.00020.00080.00060.0002-0.0003107.059269.25148.166
8300.0002-0.00140.0025-0.00040.00030-0.0001-0.0001000-0.0001000.000600.00050.00010.0002-0.0003105.068258.946147.975
840.0020.00140.00530-0.00090.00330-0.0002-0.00020.00020.00010.00040-0.0001-0.00010.00040.00020.00050.00040.0005-0.0002104.247268.07144.651
850-0.00110.00010.0014-0.00040.00030000000000.00030.00020.00030-0.00010109.684258.314148.798
860-0.0005-0.000800.00560.000400000-0.0001-0.0001000.00010.00040.00050.0001-0.0011-0.0008101.498276.824137.992
870.00120.0021-0.010900.00770.0046000.0001000-0.00010000.00010.00030.0002-0.0011-0.0006105.881280.292135.689
880.0113-0.0018-0.022700.01180.0027-0.000100.00020.00020-0.00020-0.00030.000100.00060.00070.0008-0.0011-0.0005104.785278.691129.194
890-0.01030.00660.0098-0.028300-0.00030.0001-0.0009-0.00020.0004-0.00120.00020.0002-0.00010.0012-0.0014-0.0009-0.00020.0007107.632283.8276.401
900.0173-0.01720.04630.0451-0.04070.03600.00050.00070.0001-0.00070.000100.00050.00060.00020.00330.00040.00050.00060113.926273.25182.2336
9100.0532-0.00160.00550.05290.00010-0.00010.00060.00070.00020.0004-0.00180.0004-0.0001-0.00010.0012-0.003-0.001-0.00420.0015111.729283.32987.0913
920.0948-0.35080.26310.0336-0.12240.07710.0009-0.00130.0031-0.00080-0.0036-0.00050.0069-0.0009-0.00570.0104-0.00570.0010.01070.0016111.55271.78551.9141
930-0.09190.05640.026-0.001900.0002-0.00070.0002-0.000900.00010.00010.0008-0.00010.00160.0064-0.0023-0.00170.0013-0.0005119.271252.75175.1883
940.0164-0.0157-0.01240.00840.01950.00430.0001-0.0009-0.0002-0.0009-0.0004-0.0001-0.0008-0.00050.0003-0.00080.0007-0.00190.0014-0.0021-0.0003108.703261.13679.0174
950.0176-0.0717-0.04490.0321-0.01760.00450.0005-0.00180.0005-0.0015-0.00010.00130.0007-0.0014-0.00030.00080.0058-0.0073-0.00040.0017-0.0002111.768252.06979.9109
960.0785-0.1496-0.1410.08960.207700.00010.00210.00030.0005-0.0003-0.0021-0.00140.0030.0003-0.00340.01540.00690.00070.00330.0011117.86263.51746.712
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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