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- PDB-8cbd: SARS-CoV-2 Delta-RBD complexed with BA.4/5-1 and EY6A Fabs -

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Basic information

Entry
Database: PDB / ID: 8cbd
TitleSARS-CoV-2 Delta-RBD complexed with BA.4/5-1 and EY6A Fabs
Components
  • BA.4/5-1 heavy chain
  • BA.4/5-1 light chain
  • EY6A heavy chain
  • EY6A light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 / BA.4 mAb / BA.5 mAb / RBD / BA.4/5-1 / BA.4/5-2 / BA.4/5-5 / EY6A / VIRAL PROTEIN/Immune system
Function / homology
Function and homology information


Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / entry receptor-mediated virion attachment to host cell ...Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / entry receptor-mediated virion attachment to host cell / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / receptor ligand activity / host cell surface receptor binding / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / membrane / identical protein binding / plasma membrane
Similarity search - Function
Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like ...Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like / Betacoronavirus-like spike glycoprotein S1, N-terminal / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2 / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal
Similarity search - Domain/homology
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.52 Å
AuthorsZhou, D. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, 2items
OrganizationGrant numberCountry
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 United Kingdom
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
CitationJournal: Nat Commun / Year: 2024
Title: Emerging variants develop total escape from potent monoclonal antibodies induced by BA.4/5 infection.
Authors: Liu, C. / Das, R. / Dijokaite-Guraliuc, A. / Zhou, D. / Mentzer, A.J. / Supasa, P. / Selvaraj, M. / Duyvesteyn, H.M.E. / Ritter, T.G. / Temperton, N. / Klenerman, P. / Dunachie, S.J. / ...Authors: Liu, C. / Das, R. / Dijokaite-Guraliuc, A. / Zhou, D. / Mentzer, A.J. / Supasa, P. / Selvaraj, M. / Duyvesteyn, H.M.E. / Ritter, T.G. / Temperton, N. / Klenerman, P. / Dunachie, S.J. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Stuart, D.I. / Screaton, G.R.
History
DepositionJan 25, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 7, 2024Provider: repository / Type: Initial release
Revision 1.1May 8, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
R: Spike protein S1
H: BA.4/5-1 heavy chain
L: BA.4/5-1 light chain
E: EY6A heavy chain
F: EY6A light chain
G: EY6A heavy chain
I: EY6A light chain
J: EY6A heavy chain
K: EY6A light chain
X: Spike protein S1
A: BA.4/5-1 heavy chain
B: BA.4/5-1 light chain
Y: Spike protein S1
C: BA.4/5-1 heavy chain
D: BA.4/5-1 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)352,23716
Polymers352,01615
Non-polymers2211
Water0
1
R: Spike protein S1
H: BA.4/5-1 heavy chain
L: BA.4/5-1 light chain
E: EY6A heavy chain
F: EY6A light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)117,5606
Polymers117,3395
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
G: EY6A heavy chain
I: EY6A light chain
Y: Spike protein S1
C: BA.4/5-1 heavy chain
D: BA.4/5-1 light chain


Theoretical massNumber of molelcules
Total (without water)117,3395
Polymers117,3395
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
J: EY6A heavy chain
K: EY6A light chain
X: Spike protein S1
A: BA.4/5-1 heavy chain
B: BA.4/5-1 light chain


Theoretical massNumber of molelcules
Total (without water)117,3395
Polymers117,3395
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)242.046, 139.369, 168.528
Angle α, β, γ (deg.)90.000, 115.580, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1chain "A"
d_2ens_1chain "C"
d_3ens_1chain "H"
d_1ens_2(chain "B" and (resid 2 or resid 5 through 17...
d_2ens_2(chain "D" and (resid 2 or resid 5 through 17...
d_3ens_2(chain "F" and (resid 2 or resid 5 through 17...
d_4ens_2(chain "I" and (resid 2 or resid 5 through 17...
d_5ens_2(chain "K" and (resid 2 or resid 5 through 17...
d_6ens_2(chain "L" and (resid 2 or resid 5 through 17...
d_1ens_3chain "E"
d_2ens_3chain "G"
d_3ens_3chain "J"
d_1ens_4(chain "R" and resid 334 through 527)
d_2ens_4chain "X"
d_3ens_4chain "Y"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1GLNGLNCYSCYSAK1 - 2201 - 220
d_21ens_1GLNGLNCYSCYSCN1 - 2201 - 220
d_31ens_1GLNGLNCYSCYSHB1 - 2201 - 220
d_11ens_2ILEILEILEILEBL22
d_12ens_2THRTHRASPASPBL5 - 175 - 17
d_13ens_2VALVALCYSCYSBL19 - 2319 - 23
d_14ens_2ALAALASERSERBL25 - 2625 - 26
d_15ens_2ILEILESERSERBL29 - 3029 - 30
d_16ens_2LEULEULEULEUBL3333
d_17ens_2TRPTRPGLNGLNBL35 - 3835 - 38
d_18ens_2PROPROLEULEUBL40 - 4740 - 47
d_19ens_2TYRTYRTYRTYRBL4949
d_110ens_2ALAALASERSERBL51 - 5251 - 52
d_111ens_2LEULEULEULEUBL5454
d_112ens_2SERSERGLNGLNBL56 - 9056 - 90
d_113ens_2TYRTYRTYRTYRBL9292
d_114ens_2THRTHRGLYGLYBL97 - 9997 - 99
d_115ens_2GLYGLYVALVALBL101 - 104101 - 104
d_116ens_2ILEILETHRTHRBL106 - 164106 - 164
d_117ens_2GLNGLNGLUGLUBL166 - 187166 - 187
d_118ens_2HISHISTHRTHRBL189 - 206189 - 206
d_21ens_2ILEILEILEILEDO22
d_22ens_2THRTHRASPASPDO5 - 175 - 17
d_23ens_2VALVALCYSCYSDO19 - 2319 - 23
d_24ens_2ALAALASERSERDO25 - 2625 - 26
d_25ens_2ILEILESERSERDO29 - 3029 - 30
d_26ens_2LEULEULEULEUDO3333
d_27ens_2TRPTRPGLNGLNDO35 - 3835 - 38
d_28ens_2PROPROLEULEUDO40 - 4740 - 47
d_29ens_2TYRTYRTYRTYRDO4949
d_210ens_2ALAALASERSERDO51 - 5251 - 52
d_211ens_2LEULEULEULEUDO5454
d_212ens_2SERSERGLNGLNDO56 - 9056 - 90
d_213ens_2TYRTYRTYRTYRDO9292
d_214ens_2THRTHRGLYGLYDO97 - 9997 - 99
d_215ens_2GLYGLYVALVALDO101 - 104101 - 104
d_216ens_2ILEILETHRTHRDO106 - 164106 - 164
d_217ens_2GLNGLNGLUGLUDO166 - 187166 - 187
d_218ens_2HISHISTHRTHRDO189 - 206189 - 206
d_31ens_2ILEILEILEILEFE22
d_32ens_2THRTHRASPASPFE5 - 175 - 17
d_33ens_2VALVALCYSCYSFE19 - 2319 - 23
d_34ens_2ALAALASERSERFE25 - 2625 - 26
d_35ens_2ILEILESERSERFE29 - 3029 - 30
d_36ens_2LEULEULEULEUFE3333
d_37ens_2TRPTRPGLNGLNFE35 - 3835 - 38
d_38ens_2PROPROLEULEUFE40 - 4740 - 47
d_39ens_2TYRTYRTYRTYRFE4949
d_310ens_2ALAALASERSERFE51 - 5251 - 52
d_311ens_2LEULEULEULEUFE5454
d_312ens_2SERSERGLNGLNFE56 - 9056 - 90
d_313ens_2TYRTYRTYRTYRFE9292
d_314ens_2THRTHRGLYGLYFE98 - 10098 - 100
d_315ens_2GLYGLYVALVALFE102 - 105102 - 105
d_316ens_2ILEILETHRTHRFE107 - 165107 - 165
d_317ens_2GLNGLNGLUGLUFE167 - 188167 - 188
d_318ens_2HISHISTHRTHRFE190 - 207190 - 207
d_41ens_2ILEILEILEILEIG22
d_42ens_2THRTHRASPASPIG5 - 175 - 17
d_43ens_2VALVALCYSCYSIG19 - 2319 - 23
d_44ens_2ALAALASERSERIG25 - 2625 - 26
d_45ens_2ILEILESERSERIG29 - 3029 - 30
d_46ens_2LEULEULEULEUIG3333
d_47ens_2TRPTRPGLNGLNIG35 - 3835 - 38
d_48ens_2PROPROLEULEUIG40 - 4740 - 47
d_49ens_2TYRTYRTYRTYRIG4949
d_410ens_2ALAALASERSERIG51 - 5251 - 52
d_411ens_2LEULEULEULEUIG5454
d_412ens_2SERSERGLNGLNIG56 - 9056 - 90
d_413ens_2TYRTYRTYRTYRIG9292
d_414ens_2THRTHRGLYGLYIG98 - 10098 - 100
d_415ens_2GLYGLYVALVALIG102 - 105102 - 105
d_416ens_2ILEILETHRTHRIG107 - 165107 - 165
d_417ens_2GLNGLNGLUGLUIG167 - 188167 - 188
d_418ens_2HISHISTHRTHRIG190 - 207190 - 207
d_51ens_2ILEILEILEILEKI22
d_52ens_2THRTHRASPASPKI5 - 175 - 17
d_53ens_2VALVALCYSCYSKI19 - 2319 - 23
d_54ens_2ALAALASERSERKI25 - 2625 - 26
d_55ens_2ILEILESERSERKI29 - 3029 - 30
d_56ens_2LEULEULEULEUKI3333
d_57ens_2TRPTRPGLNGLNKI35 - 3835 - 38
d_58ens_2PROPROLEULEUKI40 - 4740 - 47
d_59ens_2TYRTYRTYRTYRKI4949
d_510ens_2ALAALASERSERKI51 - 5251 - 52
d_511ens_2LEULEULEULEUKI5454
d_512ens_2SERSERGLNGLNKI56 - 9056 - 90
d_513ens_2TYRTYRTYRTYRKI9292
d_514ens_2THRTHRGLYGLYKI98 - 10098 - 100
d_515ens_2GLYGLYVALVALKI102 - 105102 - 105
d_516ens_2ILEILETHRTHRKI107 - 165107 - 165
d_517ens_2GLNGLNGLUGLUKI167 - 188167 - 188
d_518ens_2HISHISTHRTHRKI190 - 207190 - 207
d_61ens_2ILEILEILEILELC22
d_62ens_2THRTHRASPASPLC5 - 175 - 17
d_63ens_2VALVALCYSCYSLC19 - 2319 - 23
d_64ens_2ALAALASERSERLC25 - 2625 - 26
d_65ens_2ILEILESERSERLC29 - 3029 - 30
d_66ens_2LEULEULEULEULC3333
d_67ens_2TRPTRPGLNGLNLC35 - 3835 - 38
d_68ens_2PROPROLEULEULC40 - 4740 - 47
d_69ens_2TYRTYRTYRTYRLC4949
d_610ens_2ALAALASERSERLC51 - 5251 - 52
d_611ens_2LEULEULEULEULC5454
d_612ens_2SERSERGLNGLNLC56 - 9056 - 90
d_613ens_2TYRTYRTYRTYRLC9292
d_614ens_2THRTHRGLYGLYLC97 - 9997 - 99
d_615ens_2GLYGLYVALVALLC101 - 104101 - 104
d_616ens_2ILEILETHRTHRLC106 - 164106 - 164
d_617ens_2GLNGLNGLUGLULC166 - 187166 - 187
d_618ens_2HISHISTHRTHRLC189 - 206189 - 206
d_11ens_3GLUGLUPROPROED1 - 2211 - 221
d_21ens_3GLUGLUPROPROGF1 - 2211 - 221
d_31ens_3GLUGLUPROPROJH1 - 2211 - 221
d_11ens_4ASNASNLYSLYSRA334 - 5278 - 201
d_21ens_4ASNASNLYSLYSXJ334 - 5278 - 201
d_31ens_4ASNASNLYSLYSYM334 - 5278 - 201

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4

NCS oper:
IDCodeMatrixVector
1given(-0.497103845276, 0.867568023171, 0.0146113716842), (-0.867270252485, -0.497316692874, 0.0227687536649), (0.0270199216514, -0.00135357301075, 0.999633978851)1.86667654536, -143.018557869, 1.09884942706
2given(-0.499987477604, -0.866008205294, 0.00650466002155), (0.865995761548, -0.500021395457, -0.00547220850893), (0.00799144665076, 0.00289697227967, 0.999963871513)-122.960214347, -73.0601988789, 0.32422103929
3given(-0.499198058352, -0.866482152087, 0.00315890047033), (0.862299372884, -0.496423646578, 0.100016771803), (-0.0850945947861, 0.0526520961813, 0.994980736852)-122.912530229, -76.3416734011, 5.15720932529
4given(-0.493678038822, 0.868677558139, 0.0410035848532), (-0.869324522576, -0.494226823437, 0.003836853425), (0.0235980599557, -0.0337512515523, 0.999151632429)1.1003910873, -142.708076741, -1.79460918503
5given(-0.501967395093, 0.864152101255, 0.0356353779428), (-0.864715962373, -0.502260497371, -0.000834983335399), (0.0171766900458, -0.0312336145422, 0.999364509397)1.02910794638, -142.957011643, -1.69350010857
6given(-0.49561539402, -0.868541679988, -0.000855180697034), (0.868464217369, -0.495583896735, 0.0129036602337), (-0.0116311805196, 0.00565255881627, 0.999916378613)-123.054855076, -72.9233105757, 0.329995915446
7given(-0.49904275397, 0.866565280204, 0.00457655495064), (-0.866577249254, -0.499038458626, -0.00211846348087), (0.00044809002848, -0.00502314224987, 0.999987283548)1.94570410777, -142.917516297, -0.024786600585
8given(-0.506817132401, -0.862004952963, 0.00915725789342), (0.861987920111, -0.506618813109, 0.0177257944186), (-0.0106404834588, 0.0168771819822, 0.99980095061)-123.080256003, -73.7577871652, 1.17592826939
9given(-0.499760098223, -0.865942137873, 0.0195973998073), (0.86210074547, -0.495099483683, 0.107975950641), (-0.0837982630107, 0.0708570046812, 0.99396032919)-123.536829936, -76.9914496136, 5.92282595184
10given(-0.486194933936, 0.873498576038, 0.0247936256779), (-0.873850312539, -0.485988029852, -0.0141868289825), (-0.000342769618643, -0.0285634819276, 0.999591921741)2.04455673018, -141.245636768, -1.28615050355

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Components

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Antibody , 4 types, 12 molecules HACLBDEGJFIK

#2: Antibody BA.4/5-1 heavy chain


Mass: 23350.086 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody BA.4/5-1 light chain


Mass: 23390.787 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody EY6A heavy chain


Mass: 24346.273 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Antibody EY6A light chain


Mass: 23315.855 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Protein / Sugars , 2 types, 4 molecules RXY

#1: Protein Spike protein S1


Mass: 22935.734 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Production host: Homo sapiens (human) / References: UniProt: P0DTC2
#6: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Details

Has ligand of interestN

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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: 3.64 Å3/Da / Density % sol: 66.23 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1 M sodium citrate tribasic dihydrate pH 5.5 and 22% (w/v) PEG 1000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Nov 25, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 3.52→75 Å / Num. obs: 62592 / % possible obs: 99.7 % / Redundancy: 7.1 % / Biso Wilson estimate: 124.09 Å2 / CC1/2: 0.984 / Rmerge(I) obs: 0.325 / Rpim(I) all: 0.132 / Net I/σ(I): 4.9
Reflection shellResolution: 3.52→3.58 Å / Mean I/σ(I) obs: 0.4 / Num. unique obs: 3098 / CC1/2: 0.351 / % possible all: 98.4

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
GDA1.20.1_4487data collection
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7QNW

7qnw


Resolution: 3.52→74.69 Å / SU ML: 0.606 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 29.3554
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.266 3023 4.86 %
Rwork0.2178 59186 -
obs0.2201 62209 99.08 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 167.52 Å2
Refinement stepCycle: LAST / Resolution: 3.52→74.69 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms24078 0 14 0 24092
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002824677
X-RAY DIFFRACTIONf_angle_d0.577933592
X-RAY DIFFRACTIONf_chiral_restr0.04313761
X-RAY DIFFRACTIONf_plane_restr0.00474285
X-RAY DIFFRACTIONf_dihedral_angle_d10.84148745
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2CX-RAY DIFFRACTIONTorsion NCS0.18161673828
ens_1d_3HX-RAY DIFFRACTIONTorsion NCS0.189840607377
ens_2d_2DX-RAY DIFFRACTIONTorsion NCS0.212903671975
ens_2d_3FX-RAY DIFFRACTIONTorsion NCS1.26922991974
ens_2d_4IX-RAY DIFFRACTIONTorsion NCS1.37804265325
ens_2d_5KX-RAY DIFFRACTIONTorsion NCS1.29284004948
ens_2d_6LX-RAY DIFFRACTIONTorsion NCS0.198339181382
ens_3d_2GX-RAY DIFFRACTIONTorsion NCS0.66391799371
ens_3d_3JX-RAY DIFFRACTIONTorsion NCS0.555829445209
ens_4d_2XX-RAY DIFFRACTIONTorsion NCS0.101854685636
ens_4d_3YX-RAY DIFFRACTIONTorsion NCS0.101460298407
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.52-3.570.40121290.37782517X-RAY DIFFRACTION92.91
3.57-3.630.42591270.37652618X-RAY DIFFRACTION97.79
3.63-3.70.37781420.34872681X-RAY DIFFRACTION98.91
3.7-3.760.40121310.3342736X-RAY DIFFRACTION99.31
3.76-3.830.33421430.2942652X-RAY DIFFRACTION99.43
3.83-3.910.31781280.29472669X-RAY DIFFRACTION99.33
3.91-40.30871490.27362698X-RAY DIFFRACTION99.72
4-4.090.30741310.25652696X-RAY DIFFRACTION99.54
4.09-4.190.31691490.25742688X-RAY DIFFRACTION99.58
4.19-4.310.25151430.23742651X-RAY DIFFRACTION99.54
4.31-4.430.24761380.21422684X-RAY DIFFRACTION99.58
4.43-4.580.2511340.19712713X-RAY DIFFRACTION99.65
4.58-4.740.2321320.18362745X-RAY DIFFRACTION99.69
4.74-4.930.24521480.1842679X-RAY DIFFRACTION99.72
4.93-5.150.25771390.18422712X-RAY DIFFRACTION99.86
5.15-5.430.22441250.18752715X-RAY DIFFRACTION99.79
5.43-5.770.30531410.20162725X-RAY DIFFRACTION99.79
5.77-6.210.26661200.20652728X-RAY DIFFRACTION99.82
6.21-6.840.2931380.2072707X-RAY DIFFRACTION99.82
6.84-7.820.23281410.20172740X-RAY DIFFRACTION99.9
7.82-9.850.20841510.16242732X-RAY DIFFRACTION99.83
9.85-74.690.2241440.19462700X-RAY DIFFRACTION96.5
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)
15.795111485750.3783347646262.606516341088.08144549791-2.209024089865.702032447360.1140676992930.954209392599-0.373962372228-1.00140911532-0.4254825311840.5912537399380.620467588411.276460418360.4248849662970.9786942148640.1171385091140.01321899227211.23287486955-0.08428802283111.1410256041412.1595095343-81.744560394319.9759045508
21.14246351094-1.36550346550.07837509184622.14843166813-0.6355395913223.68868832922-0.3591902160590.921160308995-0.3666064406040.536471485093-0.0319951556988-1.171403674980.07006391005050.8470111985750.7040347063890.777897202789-0.0773869713535-0.1107305345341.587585668710.07414370346731.8013475358618.5647198883-80.128884924227.6399245979
36.227984091781.576754117852.822478026935.197360377281.077380060056.507804581660.1788732057060.02712999495380.1334491807361.35354471417-0.403128904544-0.3351908290840.3070609339880.8118673964180.1833521469640.708803930220.0326014591754-0.1275168697160.851232376522-0.008358027819950.6396774289347.66613934228-75.179863576631.2602921717
46.450568651791.80204684083.927029612971.821187786310.1975658190084.07769351535-0.02851236734690.156552068081-0.127011659816-0.449465914904-0.2010180050230.1788752697270.129232495837-0.1652357428470.08965244909790.759610995280.118870921667-0.05117399787740.926434120515-0.1032846794260.728460766938-4.89937688465-75.206531908919.6447821381
53.94649515835-0.8554614786892.620471386448.87987896233-3.445833390776.739915773070.616571852246-0.661315940249-1.117028817241.688411964270.129658401565-0.314443110570.3752569524670.39534569537-0.7317760187061.179127223440.0335252897236-0.5088387399081.337828191960.03891952147161.3119796775813.3783203607-83.309702114532.1482575636
66.51237985229-1.01056873629-1.311184046252.62285953298-0.7910331855015.674538153520.2100616168331.36567234772.11231791399-1.04437565482-0.374950073398-0.21993220847-0.21044785382-0.0277860124055-0.02496959178011.02949259944-0.0982841522719-0.06092496022361.348799708610.09849997012581.01307015368-19.0963580438-51.40203286293.18620779632
78.456409259416.81619323595-1.397123690765.7804067084-2.126891757185.49785040397-0.4141295453360.662700430145-0.979214576461-0.540492436503-0.00704342477526-2.122632710.2514185924850.09780198431650.017528374210.8825890085710.1021541182260.09305160373971.34832195115-0.09370429900570.376244348968-12.9052875073-63.55273723234.86125376493
80.803876924539-0.43946204530.760389455260.950153335368-0.4735907632321.618417804310.299307303780.2432186255880.130077695720.4917124987690.23727980058-0.0302682969676-0.914368408099-0.2425249988445.1189306887-0.08076382319150.31882977845-1.683068486681.438864510730.434611429271-2.12301642942-23.534284538-58.150116407812.3148674518
95.081433020060.2792897122510.05277121812228.12226764179-0.3440909899765.008984627330.246941573648-0.0289120037841-1.51743662757-1.999789345780.220014414182-0.8129791552320.964502856969-0.276800748823-0.02073556955271.33882615524-0.197993234055-0.1584204567761.53372637460.04212953313821.26031353977-25.3994498746-68.39839601686.51764600749
104.84812860492-1.61628724146-0.9257307110038.85062128734-0.1610961183554.02742492162-0.4814517974820.9350003963350.625884593964-0.8279001236310.191025322843-0.3239097698260.207221918176-0.5907467792880.02016301377630.7194483090820.0628054809461-0.1602860924231.13998355050.01409722325340.503640109714-21.1394133406-57.78240104586.53819996137
113.733167223930.9026515755450.8231781979445.249234559112.866532695986.17530641590.1882611295260.5092373903941.44767433016-1.30069026283-0.0266285768105-0.524256165158-2.006954400380.528361432032-0.06675591777811.279620217160.1465710659160.3574233851271.086326632740.3537134099261.86576278039-22.8391712776-25.576922867913.7892158111
123.29726345729-0.3487859317852.126225378765.229700637911.334934190676.30475508257-0.07295640980260.2012068998521.1880404653-1.115914237580.339965088063-0.0669539292052-0.5675960555720.590758822417-0.1493530492581.14324454224-0.1844516813130.09424349671331.403721227160.07722828021281.648253177-19.6295050387-21.936977905317.2021314607
133.189518164430.681974246403-3.036888589315.45495037-0.5764642241022.91635584937-0.884901161031-0.47450515349-0.01371922886860.64186509610.9256058006930.700699142589-0.3013531101550.1541856529460.4620908685690.8898175747750.113823238222-0.03708505972461.46102334842-0.01713618928440.748751033302-23.1361874088-54.581837039933.4390821729
147.06508324222.11835509559-0.5941389288944.473587788931.767572238364.28785560509-0.520074687292-0.180418282638-0.1165484879160.232683354776-0.03388546789441.374857859780.967706138412-0.7561810480750.4475010026990.891302587798-0.00068515035732-0.2079535624671.30909373380.09004121683940.625018315155-22.8841487572-62.996597269628.9735916105
157.93559181535-0.3582426366093.148885576123.917178639171.149679680481.836476991170.0369168455734-0.627733459119-1.610728877961.02720753158-0.117175942558-0.544112555503-1.12084492058-0.0297341692681-0.313582206381.026473789730.146073126763-0.3215401301911.30613619466-0.12449452160.41880315644-14.3991175813-61.923369528728.8334014066
162.07990283727-2.22188999071-0.5975257855525.189902264312.468404105413.05498709476-0.125583981217-0.692043257256-0.4639257615250.0550515040642-0.5875825771260.2010919144650.130551540556-0.5255259889440.2572361287980.7921988934250.03056109474360.02027065436381.263953957260.00831541758810.914693785749-20.2965712884-58.567931922225.9597497104
171.68501867478-2.09603659934-1.74432791345.716662477713.075432559912.04223627576-0.12534718921-0.557871755875-0.0408628158591.284881984381.15830239171-0.843394124591-0.2744086208860.702515749642-0.446915431121.110251956960.184582494384-0.2085820492261.34746881272-0.3242149365521.29340622411-18.9497603105-39.182872725737.4859643
183.90042785014-3.36326571176-0.1349749533574.722363027381.453614871884.260858521350.7273542398850.6123043159840.839413052832-1.06608471758-0.376632495607-0.1671269656670.2968034290550.136380009858-0.1148241074860.968531736981-0.04685543758630.2579031309611.140442962120.1617725880031.46606902082-28.8794666148-24.964000676624.2392089818
197.17983886409-1.949294036510.5880474914681.874202431551.575288263773.486585415480.36518838196-0.5681763777720.3615578774770.996859718587-0.608071602237-0.151425143098-0.546230381206-0.5777006675130.2136294763510.8196210079350.003163133805820.03462223855931.244796987980.09553337091111.43272946079-41.1418649868-27.986634501628.8952080192
208.2804991488-2.533875077522.783229011693.39455152910.8926567724354.83873983328-0.5546210009120.3583239323370.785331678959-0.5431552567360.629180198498-1.01283146147-0.1941356668930.651423778528-0.1343182102181.117146902290.04610106569370.3215083977931.30258778904-0.1303137313331.48393890113-22.6140761869-34.76995951127.3896661996
215.40426214975-1.927679235642.144091970373.53146706351-0.2290001136436.40862747049-0.017315793532-0.5095564098670.944650101130.361115432890.155431632017-0.0369133064899-0.354852695585-1.18414560430.2163529562471.047927437260.05046443234650.05478593342781.1069336929-0.05421032018951.75256252178-36.9724453596-23.242867594527.3841219748
225.351675002361.00379090067-0.2694281368232.04762522714-0.1621123453883.881610781470.564237358205-0.347243363610.4234684874020.359206954514-0.256264512631-0.59455604419-0.3346481893890.302930830546-0.3658047771810.826911113006-0.104212904951-0.06693290562641.152703768550.03323315546831.1677503255423.3032326178-58.357027384243.0206232123
231.513776171050.183414048109-3.542548848442.038515165740.1072554079859.646034293841.35739876831-1.138899942760.999160796474-0.492479723232-0.0867066808251-0.459657809326-5.048121292663.33590552396-0.3345858042812.17376783955-0.1485442406770.3970151434271.41227548942-0.3014599747892.2078433399115.9402413676-28.446842590354.4438299087
241.955138621230.494827001516-0.103933354212.476488342162.159940090652.035018663060.631431890626-0.9084227828171.29751751697-0.8684727025240.06827259305210.247662525907-2.545034929390.481958410536-0.6638853229162.43578694329-0.3477806716130.2025485190191.85652734577-0.6126696878612.0643679617913.4375525801-29.609026134462.7077032837
253.248907747561.489648729833.246511367466.43723273673-2.557262906346.05294440484-1.28112489254-0.3563455063552.480103018181.84761042471-1.77298808414-0.299801710747-1.62208419275-0.2448554163872.671606850712.76778121285-0.452692520916-0.1663851042961.91795221567-0.3872905111862.4562007675422.3437782313-25.347526441159.005688891
262.311719916230.1608142508631.668542990042.787276543061.155644319093.53463548250.614013524984-1.605875455930.311245495540.5535366008930.1312198100910.3346445597470.462534034084-0.485352557366-0.5069430553651.63629909911-0.29052708610.1346536240621.96394793762-0.145108522220.9967240548511.5090786333-59.705009442858.2071717285
271.824650910450.4890589814650.183994206562.453574619891.204722615260.5380333723571.05924396596-1.534901602890.69875014431.27798051757-0.9991667131930.6454835313160.1004288762250.0107377571066-0.02021601006481.38534782012-0.5826656298450.0226613901911.85235383071-0.03088000504580.60878306161610.2486817054-65.953268498956.3956559837
281.60820414422-0.11036817921-0.455422848252.39699770207-0.8893879970134.598836116460.7951254593-1.197191260.3487740495521.10749668461-0.5315297347740.1781104609491.08804114966-1.287569723010.1067718477731.4093592681-0.515378738649-0.2349516447421.75315268535-0.158638351010.8646334854987.43354072406-64.360040614856.0320978316
291.91420865672-1.53639862924-2.022623621161.251792868711.571642002213.773462542911.06230841627-0.5604703929050.56856352602-0.141802693114-1.033614085480.1897886922120.477938086648-1.39228377153-0.06684468588051.55130870238-0.3024567933030.1461146308482.22638562461-0.6139735963662.003059587680.40279965408-46.60834624868.381549981
300.317546451880.370325627722-0.1881897692013.05590563235-2.290761252561.711205821751.44045414009-0.305189467231-0.0585773135442-1.96693333407-0.7169838304091.70309944654-3.227279053750.684316523048-0.9353358836223.91574617978-0.01214496630270.3604334417632.40371463303-0.957678863212.547105061126.95688564866-19.620335001856.4063551905
311.786708310940.38418484091-0.3151832074273.059260192883.036037890273.27089105741-0.2332521147930.2809801459831.567535203080.195666348021-0.06185506849090.269704432101-1.36282867523-2.36055277232-0.3338984148261.502126104420.554592971537-0.2770959115352.30912273489-0.6497669464422.20234087661-2.8334461247-31.053552402956.1060036096
323.847830423971.165646798830.8526421170596.517807269060.3144203107245.39159072049-0.838572693259-0.7197114157150.61724672951-0.560948821715-1.34174943791-0.359685538536-2.62184971043-0.1601762977610.963096518951.93290970950.4533495982910.2206111985052.69084971364-0.6817007827141.81619022534.86890277761-36.215710942159.4232797929
332.063610356190.5040231140830.146193939662.69563212028-0.127963271952.157409638870.0385412477358-0.9406952799981.07007814367-1.757084463141.112814661310.727522404048-0.683219240981.72969184507-0.9804536044841.981661584010.3860546569360.2714810964622.19366421118-0.1947370367272.44136708278-4.19075503222-21.286285335652.3292039635
340.0945349297120.511643629936-0.3546358046016.0657048057-1.876393813740.8784795600851.411328084710.2180398662991.70371567439-0.612637528111-0.7875335972661.00107235057-0.9569450355250.116838323131-0.9640079369161.950335168750.3263505570110.2077046068412.40655440531-0.1001464061982.65325867453-6.78922568521-25.581156146162.8727828859
354.26161820868-1.71332269033-1.705370758683.484937361970.001900848074862.85784915257-0.422165831012-1.46553150049-0.4625277855640.3365052559720.7696811555980.5793286527610.416541808918-0.0434044588161-0.3791098760750.9427114553460.251913059841-0.1155807025951.487678583120.2506763515161.21660569583-83.6966804374-22.604271947242.9765281442
360.278491435588-0.1831103573940.0613377604530.749278673513-1.264834983571.99604680968-0.462481746863-0.8388664817150.003369707662080.3129540949431.68768428266-0.2108155361642.27819105204-7.98887632519-1.284987871012.00810870135-0.721487577083-0.2515484006463.230375876370.728833365592.18108790267-105.559721587-42.523905154356.3774212211
378.575052896043.40653092347-2.147564317364.489721945850.7354609379691.213254101290.767659972172-0.8581000993260.6164286433460.530653813425-0.4532616537470.820207561035-0.932805160075-2.909706601450.4888266930691.90009120944-0.108872056301-0.05844311477923.425128544360.5598572485222.10406892534-106.413682893-41.001912676863.0515203335
382.24056154533-1.773546972630.4263645101541.31089100546-0.1980665300681.81835648141-0.161554306682-0.77808590466-0.7041364436520.7745491187240.5955220920190.1707863012071.013397759910.148580310701-0.5308420038351.443365656620.5260942782720.1257269981092.107174777370.3403114163561.18692223704-71.6105017034-33.713393941358.1407822237
391.56480458533-0.5058827211330.148936872320.5779534703760.5315365658290.1973496312590.4491193272781.17800976034-1.038482418070.722823752010.7896535290120.1723281611181.36743428121-1.22493156074-0.3926626079882.4856624633-0.239309030469-0.2283383052143.246997596490.9049677504932.68303016858-97.6629450238-56.171592361861.2356453412
401.64239787081-0.270750138929-0.2603638280173.51338103176-1.962913297464.350363831350.358282875528-0.0491417381497-0.2117511774712.958132950290.1744792596851.64566932078-0.320292992813-0.010537380381-0.4451158752922.17987155713-0.1952117519150.7198733579621.166401875490.01895936662171.65883494208-60.4646181229-133.41058297742.858351077
412.567038569952.237107117074.428735302642.199407490964.027380179267.135511428190.272153748551-0.285032803148-1.227775721171.768808762131.00538148350.310777062316-0.05954796359751.00567043453-1.386709823332.61635239248-0.3071054215570.1486410460251.539748384950.2830060397691.13649431067-40.4639257575-138.41162457151.1342379202
422.29558747451-0.975957399229-1.103243764330.3789779884810.4428286433730.4755045705591.17977107228-1.33765897961-0.9547384086361.00443517719-0.978263587759-1.137859625920.5752959947610.7913354408080.404809412583.228228256390.103844040233-0.62408376192.932314196120.01337890184271.55076939697-29.276396219-142.63620547259.663123239
431.91434174496-0.39708093293-0.3556999086890.04591960372420.1358650406320.3361491683150.609646928211-1.60957543001-0.8714568328432.38616527447-1.00418730454-0.5430149434040.350008402047-0.717474175469-0.2172062046723.88795405796-0.636531630672-0.008055499840351.979112119830.2957572419861.1868020351-49.5826576757-114.16672545458.5425632786
441.62384813812-1.00439584618-1.302860861051.78892343753-0.1551568675381.685664838640.758453030829-1.328734087320.6757922780452.69776497419-0.1173673351350.691709461043-1.382718609191.05145222141-0.5654186859054.5973907369-0.4856079598480.8181402924591.66750712624-0.2396263531.56611940323-59.4421912275-118.39665037256.9821879027
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604.44883540914-2.90624745677-0.6701055442654.33372244519-0.4984298936631.304230358780.1125692104740.433461074741-0.756813569437-0.7473131501860.0503825942653-0.9342374225551.405896884240.4864228388910.09498907602261.075972435890.000642256087429-0.05395374508681.21339504155-0.2200788804841.4795632458-8.99237144911-109.99875097813.8511204596
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625.56126398338-1.49007606822.04059433862.769265300431.584339480432.661022855380.203677272289-0.0787565036569-0.1350778854151.13758948615-0.828522431579-0.207046316959-0.1870806496460.676505405571-0.2512249454861.22852779614-0.1593799186860.009278795692371.16286823909-0.1830452301280.441015239158-33.8452794623-95.25167539733.6161700539
632.65985540785-0.02689959688792.031605749793.84700314839-0.9767557623711.7719901887-0.0563924239334-0.1278709045580.6585621730691.24958875249-0.9821889435860.11635699875-0.2647328699540.346198049526-0.6224176696431.1670298681-0.09904371088880.03062133345271.064621025980.04623998606530.881070440827-41.3177389078-91.21083692529.2499938811
644.445379103081.935383500320.1629688069447.80275371971-1.73794672271.70216189001-0.0533143209125-0.52921726342-0.05317171594810.5492361667320.1573098613341.243988801220.395032177580.54251692813-0.1625445590111.05473057518-0.2368292884530.1138475189551.277347999720.03337591863560.676699723378-44.6236474965-99.154952017629.1156419032
654.02699954811-1.240827085071.499046135084.92699481857-2.375867170073.61363310918-0.232130291489-0.3817249885650.198943833380.7590126071890.1799920783220.871569738325-0.5143992132350.0763373820435-0.1692490201111.01203825123-0.1595076048640.1469639724431.12379478505-0.1882387682840.966228723381-38.8755770392-95.737597248926.2363901857
662.8213935619-0.2180950393472.393359211093.27984933455-1.019510689822.11723595717-0.447405050430.201211523744-0.6406829256550.1154879812750.796153445613-0.5488802441770.837395484052-0.1128784327380.9125157915330.955567587098-0.0904174851833-0.03038444354481.02619196161-0.1867692239851.42602787047-8.70956697872-106.35617583226.8450860812
675.600947807891.61375153978-2.462293658521.27167906553-0.2964752506512.696128023170.1934727284110.4294231135020.07217973701290.5106785932330.1157588789960.130196684644-0.455420225466-0.4557199046340.009804711858571.140167650440.125981310755-0.1949391216741.083561308860.04261767777231.45255352423-7.43760490725-99.314116601229.0153383874
685.477429834952.45523266363-1.722590484584.09198284548-2.556752978651.910433011680.1086731479480.0269997575316-1.047429272870.0306437230585-0.0187447380456-0.05515270024770.903967897572-0.0722286207544-0.03007285976681.506248758340.00414785335245-0.3057953051631.27878387893-0.05012216343961.21052189449-16.9990771689-105.65217075427.5172990389
695.385881343041.524300398030.5092365351513.77840256251-1.425814167393.39806840902-0.4022928489040.0243382997778-0.5389759155890.2363300514230.376082095457-0.789770909630.648166630020.6149818661590.2387509902651.061732325350.165054472369-0.2088134987041.07874805679-0.0516769715321.504973869330.0991198785741-98.898221328127.4603086761
708.598532253230.008917739330150.7604384729395.55346008230.5484234434954.04109809466-0.0569165711770.685404729881-0.0668797310989-1.290826282630.833735920423-1.17721227978-0.5904960470760.00500763882308-0.7531151715131.120373354110.02030774567930.1036353709371.395577095210.2029223319531.0643915767-57.8940123173-21.141579327219.7330608114
710.4184046985590.5799296110690.1693391177391.05771886680.5631886946850.4531927905770.6870459433520.1504977290051.35295072499-0.430430092009-0.9810699866920.650525105528-0.409181060613-0.791595703042-0.2716083212031.19123611660.312552088582-0.184901691981.63166960837-0.01095271717722.01590866007-62.4199455264-16.286780650927.3008846688
724.76605870091-2.760885553690.9417595516411.63155760651-1.09305116643.22903436404-0.77292602607-1.387121735190.08841406228020.7889101089550.7288008203890.109358035729-0.4468843164-0.2542901961670.3783171288940.9499527834960.1125459054160.0302687618861.282217954640.008701309806830.749463925649-61.3081859493-28.154660949631.0776859514
733.26014189197-0.460480620099-0.8932567969281.762776574231.645164839132.67550514781-0.2599150196820.342624581707-0.310818264994-0.137338491720.05983132026070.06261794651060.177722166507-0.0544069967486-0.288987269390.8181604631110.103339706352-0.07124827086621.090352909760.06844044833740.969561015779-55.0536128775-39.21376227819.5994613851
748.875544844650.9433628579451.439443774276.37394581298-2.218463314681.2050579436-0.434854889395-1.618507309730.892916340680.3534889432290.13888935776-0.420276372336-0.888278200530.04728324249881.478911494750.8819121450370.1856972204840.09014510405681.40228685849-0.1558840028330.967231950583-57.098992503-19.160633733431.878272237
758.060876129411.704403791183.00431007195.2504986357-0.6843826201823.094920554530.09906979165850.676543719998-0.614259528111-1.40498546263-0.7533063398932.752922524141.425355579810.565411736298-0.4269560655811.213901251680.372773845663-0.251154069831.62090950486-0.06822438570950.973520409059-68.6415488509-63.65460086183.65196348168
768.374625510673.028930051363.499548096983.214350629572.001403236762.32065815835-0.07641706749671.067634966141.93070134561-1.10925091675-0.4823611608310.40122053331-0.5543138162470.189353348416-0.1794490740081.31303568950.135289702703-0.300227203221.272692455080.1593927364131.11602430517-61.2596847561-52.18458187985.13289436658
773.787295162070.282917841732-1.389553234994.24136251141-0.9685510663681.777846955220.348148110264-0.215639356153-0.336383282533-1.491414752220.0698253929461.269780061161.28687555705-0.45105953152-0.04490780438931.124757170340.15624293915-0.02341356510920.985921317213-0.04235151479021.06840416436-60.598214817-63.924050847112.775923263
784.73615772504-1.28387300595-1.600993497410.893145969160.866855984340.897498891691-0.5812430650440.7886670518260.180714841916-0.4443735975441.98633711667-0.176471941424-0.4573349484141.19171156433-0.6977991391061.928834915340.290636467342-0.1954080655691.541260890550.04544273424391.99646240767-50.8115664461-60.51663017116.88705041592
792.945276992520.6407330815070.3360881089686.027681872470.9374638485080.6603757821340.3665964659620.7816155680560.3506692337-1.1059147743-0.316019537780.8390303454250.4456859435940.0549393720892-0.4998329695911.185272115550.168255118291-0.1309080014761.1756062526-0.179985624051.28290951395-62.1103640238-62.14445123196.96067452912
804.864594426220.94941818385-2.335198935051.48870291477-0.8304747583063.73917826190.2378528142260.0448919295589-0.892962569641-0.672250459923-0.3783225483651.399828758050.309466520733-0.786116822567-0.1399285273141.14034331885-0.0906254619794-0.3044491904361.3693484461-0.1867492091742.84988696895-89.1195245257-79.691549294614.8715011044
813.83114658814-0.3188698405910.4097233502832.812724653551.002269318352.780224218380.03609745558260.1430044663330.1466766120570.0584742558050.6846163895620.711474272168-0.432570645271-0.091684448044-0.1510841858140.9809827647790.007683919559260.004675826413591.61786556011-0.1505955425122.515510815-93.8926997577-78.717647910418.3493490174
823.722250240622.290059479810.7326246093812.7462521443-0.9739309139881.57476227049-0.367951469147-0.769535536249-0.3413205546721.191941931920.263094816947-0.265198560219-0.0536152417010.06828400050020.6988340740651.384782745970.230605623365-0.05583581804251.195847831170.005653063934771.13204311659-63.8696743262-65.077750164133.879585766
836.97749018601-1.64615156984-2.349405401365.052776094841.014133020822.04837436254-0.862486118574-0.2484106468190.6714074245870.3535124888290.27960217169-0.6356566630660.9478884700310.6552890307620.1004855675751.228483702620.1626779817850.01810936447251.11537511869-0.02407194904710.986677382471-56.7128167036-60.685373761129.3451086215
845.07424378635-1.87858331718-2.397447488946.90288529308-1.214255302433.037098127740.255588758925-0.7072759430110.3409192941060.796711311710.06235651370560.416626477606-0.189385609531-0.810678336850.6949078961661.024199697770.1268651424460.1093276280611.112965934120.02873548416290.981685867577-61.9257974986-53.937231231129.0777036885
853.620842615820.4702431488210.07270505661083.376478641971.518871819882.18652113698-1.03196023877-0.465386832767-0.9359362289870.5270748357210.6172533606650.05054680426630.8894980802880.05111702324860.157554354290.9326479831930.214604313313-0.02348420702311.131924583140.1511227349181.59957866344-61.8625094987-60.724415407326.3227411318
860.76677429691-0.202422524540.4630015667172.89921461533-1.6788055881.099546874030.192870955855-0.0527562228522-0.4340838648150.304839554636-0.04267138493741.25411539280.7974900467550.01386768356480.2728436134990.991481239002-0.005611150497430.3260140433681.34721537438-0.1512212537732.11043621005-85.9037525413-81.510225068227.7813396796
871.677299268321.32769414481.511215018044.763363927180.9359031121242.33382486203-0.1605017592710.147270245655-1.14782579333-0.7018696823490.4731544948470.7842151867090.1471958594430.8245165625130.1072619003520.991509983482-0.1079450211710.03783524857471.381396415830.0347402807862.35440227349-80.3503837246-86.030981964929.9540105685
882.73323824105-0.3990219003570.928034298137.349229470632.930967418661.766072627690.1030242103620.09896560795670.0271154684258-1.00381469744-0.4513500684830.087575569954-0.9171776952480.04846151557960.4329749309771.47596667933-0.0948113356510.5877543820761.43174002931-0.0149314440132.18667181768-81.1694489088-74.627501099128.3195005335
892.08714031939-1.34722114670.9751017409363.561004107991.518445535244.41730125220.007172515426890.0968884639394-0.01518682168160.863252966434-0.2243971927441.741049981941.53513016227-0.2875526255520.1831305076831.13474202747-0.2365565923060.3764477878051.4118192353-0.05198125165782.47175861444-83.7208532708-92.834237307428.5311496538
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'R' and (resid 334 through 353 )RA334 - 3531 - 20
22chain 'R' and (resid 354 through 375 )RA354 - 37521 - 42
33chain 'R' and (resid 376 through 421 )RA376 - 42143 - 88
44chain 'R' and (resid 422 through 506 )RA422 - 50689 - 173
55chain 'R' and (resid 507 through 527 )RA507 - 527174 - 194
66chain 'H' and (resid 1 through 17 )HB1 - 171 - 17
77chain 'H' and (resid 18 through 34 )HB18 - 3418 - 34
88chain 'H' and (resid 35 through 53 )HB35 - 5335 - 53
99chain 'H' and (resid 54 through 65 )HB54 - 6554 - 65
1010chain 'H' and (resid 66 through 113 )HB66 - 11366 - 113
1111chain 'H' and (resid 114 through 161 )HB114 - 161114 - 157
1212chain 'H' and (resid 162 through 220 )HB162 - 220158 - 216
1313chain 'L' and (resid 1 through 18 )LC1 - 181 - 18
1414chain 'L' and (resid 19 through 38 )LC19 - 3819 - 38
1515chain 'L' and (resid 39 through 75 )LC39 - 7539 - 75
1616chain 'L' and (resid 76 through 102 )LC76 - 10276 - 102
1717chain 'L' and (resid 103 through 113 )LC103 - 113103 - 113
1818chain 'L' and (resid 114 through 144 )LC114 - 144114 - 144
1919chain 'L' and (resid 145 through 155 )LC145 - 155145 - 155
2020chain 'L' and (resid 156 through 174 )LC156 - 174156 - 174
2121chain 'L' and (resid 175 through 213 )LC175 - 213175 - 213
2222chain 'E' and (resid 1 through 119 )ED1 - 1191 - 119
2323chain 'E' and (resid 120 through 162 )ED120 - 162120 - 155
2424chain 'E' and (resid 163 through 201 )ED163 - 201156 - 194
2525chain 'E' and (resid 202 through 221 )ED202 - 221195 - 214
2626chain 'F' and (resid 1 through 18 )FE1 - 181 - 18
2727chain 'F' and (resid 19 through 61 )FE19 - 6119 - 61
2828chain 'F' and (resid 62 through 103 )FE62 - 10362 - 103
2929chain 'F' and (resid 104 through 114 )FE104 - 114104 - 114
3030chain 'F' and (resid 115 through 129 )FE115 - 129115 - 129
3131chain 'F' and (resid 130 through 159 )FE130 - 159130 - 159
3232chain 'F' and (resid 160 through 183 )FE160 - 183160 - 183
3333chain 'F' and (resid 184 through 199 )FE184 - 199184 - 199
3434chain 'F' and (resid 200 through 212 )FE200 - 212200 - 212
3535chain 'G' and (resid 1 through 119 )GF1 - 1191 - 119
3636chain 'G' and (resid 120 through 162 )GF120 - 162120 - 155
3737chain 'G' and (resid 163 through 221 )GF163 - 221156 - 214
3838chain 'I' and (resid 1 through 114 )IG1 - 1141 - 114
3939chain 'I' and (resid 115 through 212 )IG115 - 212115 - 212
4040chain 'J' and (resid 1 through 107 )JH1 - 1071 - 107
4141chain 'J' and (resid 108 through 143 )JH108 - 143108 - 136
4242chain 'J' and (resid 144 through 221 )JH144 - 221137 - 214
4343chain 'K' and (resid 1 through 18 )KI1 - 181 - 18
4444chain 'K' and (resid 19 through 61 )KI19 - 6119 - 61
4545chain 'K' and (resid 62 through 114 )KI62 - 11462 - 114
4646chain 'K' and (resid 115 through 140 )KI115 - 140115 - 140
4747chain 'K' and (resid 141 through 199 )KI141 - 199141 - 199
4848chain 'K' and (resid 200 through 212 )KI200 - 212200 - 212
4949chain 'X' and (resid 334 through 353 )XJ334 - 3531 - 20
5050chain 'X' and (resid 354 through 375 )XJ354 - 37521 - 42
5151chain 'X' and (resid 376 through 421 )XJ376 - 42143 - 88
5252chain 'X' and (resid 422 through 494 )XJ422 - 49489 - 161
5353chain 'X' and (resid 495 through 516 )XJ495 - 516162 - 183
5454chain 'X' and (resid 517 through 527 )XJ517 - 527184 - 194
5555chain 'A' and (resid 1 through 17 )AK1 - 171 - 17
5656chain 'A' and (resid 18 through 34 )AK18 - 3418 - 34
5757chain 'A' and (resid 35 through 53 )AK35 - 5335 - 53
5858chain 'A' and (resid 54 through 65 )AK54 - 6554 - 65
5959chain 'A' and (resid 66 through 113 )AK66 - 11366 - 113
6060chain 'A' and (resid 114 through 161 )AK114 - 161114 - 157
6161chain 'A' and (resid 162 through 220 )AK162 - 220158 - 216
6262chain 'B' and (resid 1 through 18 )BL1 - 181 - 18
6363chain 'B' and (resid 19 through 38 )BL19 - 3819 - 38
6464chain 'B' and (resid 39 through 75 )BL39 - 7539 - 75
6565chain 'B' and (resid 76 through 102 )BL76 - 10276 - 102
6666chain 'B' and (resid 103 through 128 )BL103 - 128103 - 128
6767chain 'B' and (resid 129 through 155 )BL129 - 155129 - 155
6868chain 'B' and (resid 156 through 174 )BL156 - 174156 - 174
6969chain 'B' and (resid 175 through 213 )BL175 - 213175 - 213
7070chain 'Y' and (resid 334 through 353 )YM334 - 3531 - 20
7171chain 'Y' and (resid 354 through 375 )YM354 - 37521 - 42
7272chain 'Y' and (resid 376 through 421 )YM376 - 42143 - 88
7373chain 'Y' and (resid 422 through 506 )YM422 - 50689 - 173
7474chain 'Y' and (resid 507 through 527 )YM507 - 527174 - 194
7575chain 'C' and (resid 1 through 17 )CN1 - 171 - 17
7676chain 'C' and (resid 18 through 34 )CN18 - 3418 - 34
7777chain 'C' and (resid 35 through 53 )CN35 - 5335 - 53
7878chain 'C' and (resid 54 through 65 )CN54 - 6554 - 65
7979chain 'C' and (resid 66 through 113 )CN66 - 11366 - 113
8080chain 'C' and (resid 114 through 161 )CN114 - 161114 - 157
8181chain 'C' and (resid 162 through 220 )CN162 - 220158 - 216
8282chain 'D' and (resid 1 through 18 )DO1 - 181 - 18
8383chain 'D' and (resid 19 through 38 )DO19 - 3819 - 38
8484chain 'D' and (resid 39 through 75 )DO39 - 7539 - 75
8585chain 'D' and (resid 76 through 102 )DO76 - 10276 - 102
8686chain 'D' and (resid 103 through 128 )DO103 - 128103 - 128
8787chain 'D' and (resid 129 through 155 )DO129 - 155129 - 155
8888chain 'D' and (resid 156 through 174 )DO156 - 174156 - 174
8989chain 'D' and (resid 175 through 213 )DO175 - 213175 - 213

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