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- PDB-7ben: Crystal structure of the receptor binding domain of SARS-CoV-2 Sp... -

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Basic information

Entry
Database: PDB / ID: 7ben
TitleCrystal structure of the receptor binding domain of SARS-CoV-2 Spike glycoprotein in a ternary complex with COVOX-253 and COVOX-75 Fabs
Components
  • COVOX-253 heavy chain
  • COVOX-253 light chain
  • COVOX-75 heavy chain
  • COVOX-75 light chain
  • Spike glycoproteinSpike protein
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / SARS-CoV-2 / antibody / germline / V-gene / receptor-binding-domain / spike / neutralisation / protection / glycosylation / valency / VIRAL PROTEIN / IMMUNE SYSTEM / VIRAL PROTEIN-IMMUNE SYSTEM complex
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 / host cell endoplasmic reticulum-Golgi intermediate compartment membrane ...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 / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / entry receptor-mediated virion attachment to host cell / 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
BROMIDE ION / IMIDAZOLE / IODIDE ION / DI(HYDROXYETHYL)ETHER / Chem-PG6 / Spike glycoprotein
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å
AuthorsZhou, D. / Zhao, Y. / Ren, J. / Stuart, D.
Funding support United Kingdom, China, 2items
OrganizationGrant numberCountry
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 China
CitationJournal: Cell / Year: 2021
Title: The antigenic anatomy of SARS-CoV-2 receptor binding domain.
Authors: Wanwisa Dejnirattisai / Daming Zhou / Helen M Ginn / Helen M E Duyvesteyn / Piyada Supasa / James Brett Case / Yuguang Zhao / Thomas S Walter / Alexander J Mentzer / Chang Liu / Beibei Wang ...Authors: Wanwisa Dejnirattisai / Daming Zhou / Helen M Ginn / Helen M E Duyvesteyn / Piyada Supasa / James Brett Case / Yuguang Zhao / Thomas S Walter / Alexander J Mentzer / Chang Liu / Beibei Wang / Guido C Paesen / Jose Slon-Campos / César López-Camacho / Natasha M Kafai / Adam L Bailey / Rita E Chen / Baoling Ying / Craig Thompson / Jai Bolton / Alex Fyfe / Sunetra Gupta / Tiong Kit Tan / Javier Gilbert-Jaramillo / William James / Michael Knight / Miles W Carroll / Donal Skelly / Christina Dold / Yanchun Peng / Robert Levin / Tao Dong / Andrew J Pollard / Julian C Knight / Paul Klenerman / Nigel Temperton / David R Hall / Mark A Williams / Neil G Paterson / Felicity K R Bertram / C Alistair Siebert / Daniel K Clare / Andrew Howe / Julika Radecke / Yun Song / Alain R Townsend / Kuan-Ying A Huang / Elizabeth E Fry / Juthathip Mongkolsapaya / Michael S Diamond / Jingshan Ren / David I Stuart / Gavin R Screaton /
Abstract: Antibodies are crucial to immune protection against SARS-CoV-2, with some in emergency use as therapeutics. Here, we identify 377 human monoclonal antibodies (mAbs) recognizing the virus spike and ...Antibodies are crucial to immune protection against SARS-CoV-2, with some in emergency use as therapeutics. Here, we identify 377 human monoclonal antibodies (mAbs) recognizing the virus spike and focus mainly on 80 that bind the receptor binding domain (RBD). We devise a competition data-driven method to map RBD binding sites. We find that although antibody binding sites are widely dispersed, neutralizing antibody binding is focused, with nearly all highly inhibitory mAbs (IC < 0.1 μg/mL) blocking receptor interaction, except for one that binds a unique epitope in the N-terminal domain. Many of these neutralizing mAbs use public V-genes and are close to germline. We dissect the structural basis of recognition for this large panel of antibodies through X-ray crystallography and cryoelectron microscopy of 19 Fab-antigen structures. We find novel binding modes for some potently inhibitory antibodies and demonstrate that strongly neutralizing mAbs protect, prophylactically or therapeutically, in animal models.
History
DepositionDec 24, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 3, 2021Provider: repository / Type: Initial release
Revision 1.1Apr 7, 2021Group: 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_PubMed / _citation.title / _citation_author.name
Revision 1.2Apr 28, 2021Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first
Revision 1.3Nov 29, 2023Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_related
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_related.db_name
Revision 1.4Jan 31, 2024Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
E: Spike glycoprotein
H: COVOX-253 heavy chain
L: COVOX-253 light chain
A: COVOX-75 heavy chain
B: COVOX-75 light chain
C: Spike glycoprotein
D: COVOX-253 heavy chain
F: COVOX-253 light chain
G: COVOX-75 heavy chain
I: COVOX-75 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)241,56040
Polymers237,69110
Non-polymers3,86830
Water4,197233
1
E: Spike glycoprotein
H: COVOX-253 heavy chain
L: COVOX-253 light chain
A: COVOX-75 heavy chain
B: COVOX-75 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,66819
Polymers118,8465
Non-polymers1,82314
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Spike glycoprotein
D: COVOX-253 heavy chain
F: COVOX-253 light chain
G: COVOX-75 heavy chain
I: COVOX-75 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,89121
Polymers118,8465
Non-polymers2,04616
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)93.188, 149.794, 229.099
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 142 or resid 149 through 192 or resid 194 through 228))
d_2ens_1(chain "G" and (resid 1 through 142 or resid 149 through 192 or resid 194 through 228))
d_1ens_2(chain "B" and (resid 1 through 2 or resid 5...
d_2ens_2(chain "F" and (resid 1 through 2 or resid 5...
d_3ens_2(chain "I" and (resid 1 through 2 or resid 5...
d_1ens_3(chain "C" and (resid 337 through 355 or resid 357 through 384 or resid 390 through 516))
d_2ens_3(chain "E" and (resid 337 through 355 or resid 357 through 384 or resid 390 through 516))
d_1ens_4(chain "D" and (resid 1 through 188 or resid 190...
d_2ens_4(chain "H" and (resid 1 through 188 or resid 190...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLNSERK1 - 142
d_12ens_1THRLEUK145 - 188
d_13ens_1SERLYSK192 - 226
d_21ens_1GLNSERY1 - 142
d_22ens_1THRLEUY145 - 188
d_23ens_1SERLYSY190 - 224
d_11ens_2ASPILEL1 - 2
d_12ens_2THRPROL5 - 8
d_13ens_2SERSERL12
d_14ens_2SERSERL14
d_15ens_2GLYGLYL16
d_16ens_2THRTHRL20
d_17ens_2CYSGLNL23 - 27
d_18ens_2SERSERL31
d_19ens_2LEUGLYL33 - 41
d_110ens_2ALAPROL43 - 44
d_111ens_2LEUTYRL46 - 49
d_112ens_2SERSERL52 - 53
d_113ens_2GLYGLYL57
d_114ens_2PROPROL59
d_115ens_2ARGSERL61 - 76
d_116ens_2LEULEUL78
d_117ens_2PROALAL80 - 84
d_118ens_2TYRGLNL86 - 90
d_119ens_2SERSERL93
d_120ens_2PROPROL95
d_121ens_2THRGLYL97 - 99
d_122ens_2GLYLEUL101 - 125
d_123ens_2SERSERL127 - 162
d_124ens_2THRALAL166 - 195
d_125ens_2GLUGLUL197 - 215
d_21ens_2ASPILEU1 - 2
d_22ens_2THRPROU5 - 8
d_23ens_2SERSERU12
d_24ens_2SERSERU14
d_25ens_2GLYGLYU16
d_26ens_2THRTHRU20
d_27ens_2CYSGLNU23 - 27
d_28ens_2SERSERU31
d_29ens_2LEUGLYU34 - 42
d_210ens_2ALAPROU44 - 45
d_211ens_2LEUTYRU47 - 50
d_212ens_2SERSERU53 - 54
d_213ens_2GLYGLYU58
d_214ens_2PROPROU60
d_215ens_2ARGSERU62 - 77
d_216ens_2LEULEUU79
d_217ens_2PROALAU81 - 85
d_218ens_2TYRGLNU87 - 91
d_219ens_2SERSERU94
d_220ens_2PROPROU96
d_221ens_2THRGLYU98 - 100
d_222ens_2GLYLEUU102 - 126
d_223ens_2SERSERU128 - 163
d_224ens_2THRALAU167 - 196
d_225ens_2GLUGLUU200 - 218
d_31ens_2ASPILEI1 - 2
d_32ens_2THRPROI5 - 8
d_33ens_2SERSERI12
d_34ens_2SERSERI14
d_35ens_2GLYGLYI16
d_36ens_2THRTHRI20
d_37ens_2CYSGLNI23 - 27
d_38ens_2SERSERI31
d_39ens_2LEUGLYI33 - 41
d_310ens_2ALAPROI43 - 44
d_311ens_2LEUTYRI46 - 49
d_312ens_2SERSERI52 - 53
d_313ens_2GLYGLYI57
d_314ens_2PROPROI59
d_315ens_2ARGSERI61 - 76
d_316ens_2LEULEUI78
d_317ens_2PROALAI80 - 84
d_318ens_2TYRGLNI86 - 90
d_319ens_2SERSERI93
d_320ens_2PROPROI95
d_321ens_2THRGLYI97 - 99
d_322ens_2GLYLEUI101 - 125
d_323ens_2SERSERI127 - 162
d_324ens_2THRALAI166 - 195
d_325ens_2GLUGLUI197 - 215
d_11ens_3PROARGP2 - 20
d_12ens_3ARGPROP22 - 49
d_13ens_3LEUGLUP52 - 178
d_21ens_3PROARGA1 - 19
d_22ens_3ARGPROA21 - 48
d_23ens_3LEUGLUA51 - 177
d_11ens_4GLNLEUQ1 - 183
d_12ens_4SERHISQ187 - 207
d_13ens_4PROLYSQ209 - 221
d_14ens_4FUCFUCR
d_15ens_4NAGNAGS
d_16ens_4NAGNAGT
d_21ens_4GLNLEUE1 - 183
d_22ens_4SERHISE185 - 205
d_23ens_4PROLYSE207 - 219
d_24ens_4FUCFUCF
d_25ens_4NAGNAGG
d_26ens_4NAGNAGH

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4

NCS oper:
IDCodeMatrixVector
1given(0.999974832216, -0.00285034136601, 0.0064969600227), (-0.00287526189799, -0.999988533395, 0.00382961441311), (0.00648596981625, -0.0038481984918, -0.999971561378)51.4043468154, 75.339371489, -114.37831931
2given(-0.029310701686, 0.523552801294, 0.851488900118), (0.741632719915, 0.582519806778, -0.332643327699), (-0.670165495619, 0.621742019626, -0.405357952325)111.836641397, 17.2511559482, -102.478933336
3given(0.999992306292, 0.000746568050574, 0.00385097311061), (0.000721043858558, -0.99997779369, 0.00662512052478), (0.00385583369802, -0.00662229283252, -0.999970638461)51.0440336939, 75.6129709016, -114.425418794
4given(0.999996960242, -0.000226842298047, 0.0024552085303), (-0.000240230205844, -0.999985098308, 0.0054539391357), (0.00245393475945, -0.00545451237229, -0.99998211309)-50.7011421035, 75.0688944166, -114.323598823
5given(0.999991866953, 0.00275935977638, 0.00294142168108), (0.0027494669982, -0.999990568586, 0.0033620188224), (0.00295067095882, -0.0033539041371, -0.999990022384)-50.8219093681, 74.7964905876, -114.411556615

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Components

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Antibody , 4 types, 8 molecules HDLFAGBI

#2: Antibody COVOX-253 heavy chain


Mass: 24371.400 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody COVOX-253 light chain


Mass: 23256.641 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody COVOX-75 heavy chain


Mass: 24821.846 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Antibody COVOX-75 light chain


Mass: 23244.861 Da / Num. of mol.: 2
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 EC

#1: Protein Spike glycoprotein / Spike protein / S glycoprotein / E2 / Peplomer protein


Mass: 23150.891 Da / Num. of mol.: 2
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: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE

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Non-polymers , 7 types, 261 molecules

#7: Chemical
ChemComp-IMD / IMIDAZOLE / Imidazole


Mass: 69.085 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H5N2
#8: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3
#9: Chemical
ChemComp-BR / BROMIDE ION / Bromide


Mass: 79.904 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Br
#10: Chemical ChemComp-PG6 / 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE / Polyethylene glycol


Mass: 266.331 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H26O6
#11: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H10O3
#12: Chemical ChemComp-IOD / IODIDE ION / Iodide


Mass: 126.904 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: I
#13: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 233 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 3.36 Å3/Da / Density % sol: 63.43 % / Description: presence of translational NCS
Crystal growTemperature: 294 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: 0.1 M BIS-TRIS pH 6.5, 16% (w/v) PEG 10000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97625 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Nov 20, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97625 Å / Relative weight: 1
ReflectionResolution: 2.5→59.1 Å / Num. obs: 111578 / % possible obs: 100 % / Redundancy: 26.6 % / Biso Wilson estimate: 62.86 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.283 / Rpim(I) all: 0.056 / Net I/σ(I): 7.3
Reflection shellResolution: 2.5→2.54 Å / Mean I/σ(I) obs: 0.3 / Num. unique obs: 5490 / CC1/2: 0.623

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Processing

Software
NameVersionClassification
GDA1.18.1_3865data collection
PHENIX1.18.1_3865refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7BEL

7bel


Resolution: 2.5→58.38 Å / SU ML: 0.5113 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 37.0862
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2822 5570 5.03 %
Rwork0.2404 105179 -
obs0.2425 110749 99.31 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 72.1 Å2
Refinement stepCycle: LAST / Resolution: 2.5→58.38 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16008 0 191 233 16432
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002516593
X-RAY DIFFRACTIONf_angle_d0.584322558
X-RAY DIFFRACTIONf_chiral_restr0.04452530
X-RAY DIFFRACTIONf_plane_restr0.00432891
X-RAY DIFFRACTIONf_dihedral_angle_d18.90795944
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2GX-RAY DIFFRACTIONTorsion NCS0.413123418084
ens_2d_2FX-RAY DIFFRACTIONTorsion NCS1.46263126394
ens_2d_3IX-RAY DIFFRACTIONTorsion NCS0.450582424414
ens_3d_2EX-RAY DIFFRACTIONTorsion NCS0.498731907466
ens_4d_2HX-RAY DIFFRACTIONTorsion NCS0.500308342907
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.5-2.530.49581720.47153167X-RAY DIFFRACTION90.22
2.53-2.560.49921620.44393399X-RAY DIFFRACTION97.43
2.56-2.590.43231690.42743506X-RAY DIFFRACTION99.54
2.59-2.620.42331840.39853443X-RAY DIFFRACTION99.81
2.62-2.660.45421930.38773514X-RAY DIFFRACTION99.81
2.66-2.690.40581870.3453435X-RAY DIFFRACTION99.61
2.69-2.730.36221800.3383532X-RAY DIFFRACTION99.7
2.73-2.770.39751700.33723460X-RAY DIFFRACTION99.62
2.77-2.820.37151900.31953497X-RAY DIFFRACTION99.7
2.82-2.860.3511780.31783468X-RAY DIFFRACTION99.81
2.86-2.910.40062030.32083498X-RAY DIFFRACTION99.81
2.91-2.960.38991760.31563467X-RAY DIFFRACTION99.73
2.96-3.020.32531940.30393516X-RAY DIFFRACTION99.92
3.02-3.080.38152030.30283468X-RAY DIFFRACTION99.73
3.08-3.150.36852020.30023490X-RAY DIFFRACTION99.86
3.15-3.220.3491780.27453529X-RAY DIFFRACTION99.87
3.22-3.30.29761690.25553496X-RAY DIFFRACTION99.86
3.3-3.390.26211970.24643516X-RAY DIFFRACTION99.87
3.39-3.490.28481970.23973497X-RAY DIFFRACTION99.89
3.49-3.610.28812030.24053529X-RAY DIFFRACTION99.92
3.61-3.730.27711740.23173537X-RAY DIFFRACTION99.87
3.73-3.880.26571760.22513535X-RAY DIFFRACTION99.84
3.88-4.060.23331960.20643504X-RAY DIFFRACTION99.84
4.06-4.270.21161810.18933553X-RAY DIFFRACTION100
4.27-4.540.21221880.17323552X-RAY DIFFRACTION99.95
4.54-4.890.20751810.1753590X-RAY DIFFRACTION99.95
4.89-5.380.21131950.18153547X-RAY DIFFRACTION99.84
5.38-6.160.27762000.20493602X-RAY DIFFRACTION99.95
6.16-7.760.25091930.22883636X-RAY DIFFRACTION99.9
7.76-58.380.26951790.21843696X-RAY DIFFRACTION96.85
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)
15.138876857574.49903499991.01182954125.042119844350.2346965787350.636972913535-0.2932036875561.55049958690.269661568734-1.27214531551-0.449467337761-1.661840826970.7323179760890.736184497820.7010538695580.798736968050.01147492084460.07694249103340.8130810660910.1775720239661.1519520958814.747962288633.6651104425-89.5820372209
20.8065248358710.1656094423290.7355900247437.01032859402-2.582252891543.551177816630.316139463477-0.07897549221770.4509898237650.304975791321-1.06921669175-1.35725396581-0.5123865517741.285404503620.6069987982250.875840594034-0.145935335517-0.1344598087590.7697584260480.07448189952331.1284038099719.014355211347.8299910647-88.2305982614
32.152608850082.63807727748-1.660741123959.28235544329-0.9936699493138.683885650080.0353171748323-0.5439834145870.3109656013490.82290922294-0.5699253933960.86463823948-0.682753204024-0.2737618117060.4936587042930.633992492209-0.0651065626561-0.1545979830550.608373267968-0.2095442696560.6068089075967.2617845684739.4010830429-79.8586950707
44.303971587644.996189243870.6166210531848.46675560118-0.4400270171142.612363294370.115104438953-0.4130101814050.1214426853320.280222803306-0.759746304146-0.0439615860597-0.3562956583330.3146340952330.6423544003710.40381524346-0.0164432026787-0.06065743025550.461680948711-0.08164784883990.6412085660037.5792284215533.9975411157-81.1636203926
51.862254949861.15547691942-3.024681268390.966271101983-2.078418903865.01114720830.102496887816-0.0131531915502-0.384670777929-0.3193120352610.3966638281120.4315947628640.1262699505610.0897627614724-0.5940441726350.705195763572-0.216629433245-0.03453494168980.545973802526-0.0570336526730.731554626913-1.2020269425119.2403698241-69.6009257161
66.764004314714.160794311286.224514960767.109759542924.065078298468.12544782078-1.014949184650.5939525402472.81239653445-0.151980423996-0.4959022188821.48759243789-0.573214195561-0.1390067456381.053003420520.6520835563350.0447247893899-0.1515763666510.520755148662-0.1342070059680.8014720659964.4026901926137.1958470394-88.6144625815
75.60532487934-1.22390113666-0.6389626820753.80681002316-0.9413095310385.36441850094-0.02078090385640.03138669211240.301901949997-0.08391720964960.133154474648-0.0819081998661-0.115878976358-0.169136192989-0.04061090373210.620473897967-0.189615106351-0.03314283882930.4919264709170.008519423499020.451207059601-22.618220737123.0575699086-74.229146449
86.205089297170.790338609002-0.77896390660.773755337833-0.3350880372170.95180458632-0.1894182351730.8690598867830.784795167693-0.1481389539490.04950325306820.0833257621133-0.151967106076-0.0285702800740.2064783402120.752432998667-0.158095433893-0.05016313922470.499983779610.0315763284210.615239475997-29.148114745223.8303384509-73.5639572512
94.54055950130.740315784619-1.629569222672.186178883260.3444955811887.20791358944-0.0312408324071-0.07580053441090.91375231348-0.139267505657-0.05209492702850.571965192259-0.4821851096150.21017055287-0.008372506491820.5769173218920.0114914190926-0.06017249886460.5853614331710.01496375371940.660635078991-55.097748840825.996150666-64.4592328735
103.46481555373-1.39152915888-3.874853198684.459596745450.8382720426624.28319894869-0.52656091385-0.6621237350940.03024433524670.1750868391250.82465151013-0.001621688663181.081443086140.219160814217-0.05606266445620.635904899261-0.0486155405109-0.1047799847870.8025014169050.04917252867390.512951492406-28.04963261945.8140084429-55.8551489885
112.501057047992.236844267610.05860365157322.91237760508-1.622745114412.670685087530.175690325988-0.284387108576-0.2466397341770.15048552876-0.140432704370.1631816685630.111773901412-0.0730607864427-0.04236627138240.482559388498-0.135765041262-0.03167198062450.55540292644-0.05958911986270.356888473856-21.246055448712.3863693738-58.9654570869
124.99692403809-0.993930365142-0.05421143360133.41528072154-0.8356794309524.449636779960.024208115987-1.115453767650.6705439958870.993087677060.139688716099-1.084947533490.1324858213950.1273235607670.04294403913960.820242551625-0.143814296784-0.0398008111920.7088287709520.02968626028620.43327373578-17.868719810112.8703418693-51.5762276902
136.829713134261.020178185850.598066332380.4742413307450.02586758270870.268867648627-0.104639920482-0.3669151531120.1888706123310.013918077325-0.003611077378650.0463820381466-0.0976448247882-0.3017637416290.1568819117310.556606611677-0.03273468947190.0187863047010.585125359408-0.03749447121150.423953141323-44.191882895711.8725048989-60.248453162
146.117608788215.200000736232.453719873214.406788130562.461597938616.12289779358-0.3780305690420.992054120222-1.287707359140.07781484888451.02407300467-0.87641020661-0.0489684585132-0.301451042774-0.7306691086910.5644459945860.00811034977521-0.01429877054720.780142727672-0.01462000653360.73370987466-57.33205874635.5227373593-70.2408466735
157.345610063460.2067038305112.098445649122.69856096625-0.9284226545713.166892472590.0351074724822-0.198515100290.01700523124430.1177299449120.1155507647220.437584387084-0.109355135806-0.112408986106-0.04915492339660.505886220617-0.05258139913150.01805999615080.658714572296-0.05750005362250.53166582501-59.76317376389.15530492395-63.1829329647
162.860956248311.50691627633-1.275195786991.028799549430.5469884542336.24669981245-0.0240707326511-0.0770156693113-0.01879270850180.0307377181971-0.3144073060490.2277946382510.350235239572-0.359746070399-0.01138534992650.4942128589120.0240585137114-0.008105197530180.599800593649-0.1471078258130.750103455306-19.65193987767.90881708538-112.072146519
174.94428953274-0.1680662968491.440245213573.8320147941-0.5527436192586.39955337874-0.151532848343-0.2563471623050.4659189050920.142897364977-0.03363594911390.420105223388-0.32436515438-0.4184601229030.09402425823730.3889218111470.02665953254020.01162412744650.429862459097-0.1334688629030.456352013151-13.565381144515.6445435228-104.559111867
182.76771674410.5578006077962.241902242741.610254902612.019362435494.95123813009-0.0222027276925-0.1278515639210.303830826960.00297597963457-0.187244660.120685021036-0.178564091004-0.2287553297090.1050117975220.4131837753360.0310553332854-0.01282770394030.414568868527-0.05136981788150.484223266125-13.682502899314.8242612394-104.344938626
190.893626303103-0.756192030272-2.112226157395.545753874523.323431544916.03688691351-0.2028101580910.4739183309940.00886041084017-0.4691878426270.28425928926-0.7484258178550.167601721150.01447851984120.09163262880940.49761631255-0.03589551863330.06398231677490.622798492193-0.1682030563390.429528069379-9.80745731624-5.5159504102-135.618261604
205.30117571922-0.879497935975-0.310418102944.370020431981.572097509822.18271683536-0.0543318188508-0.0859284795496-0.2353710329870.1152538639170.135665889079-0.5166630856920.1223034348470.340376253496-0.08930081755470.4121386484990.0372235820666-0.01446015663480.573883222512-0.05434817597870.432106100406-8.50816186862-6.56423795374-129.529214971
216.63837476891-2.405836982560.2324811054255.73431225364-1.976345711753.245753147810.3997324997260.286771699043-0.798163881752-0.480478170348-0.46711678241-0.6686512760180.8014905980620.233211499013-0.05728094881280.6070016505860.0743226992129-0.04187395114040.504680805832-0.05120220907880.478352479286-7.40818173541-14.1086131864-131.604220254
221.48597860178-1.717671241491.394739474615.78769564898-1.699568708861.265567764530.4898088945360.0808206870342-0.0257101575087-0.940857626411-0.117700202437-0.17378409209-0.542653735880.132311081456-0.3959986721370.496205976909-0.09030512413820.006861741265570.437489925413-0.1980186974860.531785901901-13.9522712766-15.3236064305-135.439105604
232.4376532529-1.14858116936-3.108063683738.139210452152.028106954573.723383868920.3109033871320.08101548742710.284781486567-0.309588545601-0.255657586378-0.6533240843430.007547294416270.943016371953-0.1505348001910.373597567564-0.0778765755579-0.03296431369710.92372406074-0.02281558128370.5337818548511.57935976819.92895835337-110.939131174
245.31934920489-1.245705084730.1243946136664.967563610052.474810328144.57082763814-0.0395768752554-0.431799672680.3608251957270.04837568449760.436692491191-0.805637877095-0.01278580910921.16831780593-0.4838401236530.3959462006650.0105134878442-0.0435653545210.708048998297-0.1022221977280.4961604468266.6691720916911.4145581663-102.129776379
256.35165334349-2.89066265370.02380184594046.854801729571.36692615664.8327955308-0.02984433159490.293149991907-0.566121766241.16851323363-0.1493897774860.279982392160.6136627861340.806735554655-0.4876615240790.5598417949280.14569730724-0.1638494149070.732575764479-0.1999515867010.55823499997.316583595353.89516623192-106.486998001
264.43881890178-1.31846450970.1892248369334.040300097852.045646346643.261013497080.2457168474370.3084128716981.06404587136-0.5877085253520.475007230197-0.129235523831-0.4219638230060.19183999068-0.2607347741240.520153313622-0.168184552609-0.02465805911060.4271106149480.1897043045150.438858230857-0.31840711549719.3953120885-107.383052725
271.64891015308-1.90522709335-3.292159270525.151829115065.446288079147.507457493280.3081060731671.284787523840.3202171989130.4488514350520.352939426181-0.9953067519010.471739384571-0.178942871145-0.6848718835720.5175318332740.273754857018-0.1192545321730.795532135525-0.1278438289590.77144550863714.1204617553-3.98700231094-120.26572565
289.05102392528-1.935687855522.068316341475.359547405560.7998150038323.13374535852-0.140024920057-0.429729483954-0.205921178965-0.2532881271550.264791232105-0.255891172021-0.207266847122-0.215371648232-0.04774419290950.387475469049-0.02571365823460.07515732977420.668556478381-0.07940709229790.4433907107181.89248828618-3.93971171064-138.348843549
293.323868055850.6593354896444.677011838335.30210604587-0.9460865294037.11499075351-0.394804035337-0.06813588170590.284857459201-0.7561712042110.0571455153839-0.132429088187-0.7052461605860.3800800372570.2159686738470.593938753551-0.060828210480.1072368817380.642851107531-0.0393424050780.7351994170622.996679929954.6785049778-140.400318207
305.8709995716-1.012896116851.334594729211.53373948177-0.251761566164.19815383237-0.07783353206370.8602415827420.0102869842026-0.1183720768260.0880036611181-0.113700742379-0.07308429589580.939019547139-0.06665371152860.4604932194960.01148356445550.02561311549050.763242649768-0.1775286079920.5331207753164.99131995385-3.30698954624-139.319288798
316.74956556906-6.10067750943.519605595416.85317918061-5.148417746296.578829966940.223409169939-0.8367737901010.1676500617290.233244835021-0.357947918287-1.882168359570.558480937150.6320421843480.2223172713510.7948524064080.055573076022-0.2359639959470.8431349438430.146672579291.3062713126869.964818372837.7808991911-25.5360122268
323.38295038397-2.91172842708-2.475166587045.54894889841.427792101958.432647481430.0671223187130.04029959901790.3708505651330.08911915927330.2542463689280.214751751403-0.271185409766-0.368672445123-0.4225345155640.7641327032040.07089342463480.05465256100940.467159057046-0.01036128752641.0245738330262.293194732325.0419997878-23.0460711029
332.22346031942-2.2625608077-0.3774456482337.508789482561.882535005574.244743791580.1725091259020.552435417982-0.558421361916-0.337774880005-0.796419680505-0.1114943530260.485940950319-0.1011012856570.5730620563670.4984869585210.07964915472360.07536070184220.571313481262-0.01449724707970.71168212911859.781618141937.2339862068-33.3732371622
343.07657106955-1.488110015720.02091540494411.51983001678-0.656364483723.10437909658-0.116549273683-0.06318243006210.113630145559-0.023261642149-0.3507966363570.0756302902496-0.0815790328108-0.3931275309620.5489647545050.5687206989920.00497341192984-0.04069520429240.531757806881-0.1827103922750.78511887155752.268571121547.0051809638-35.7126157873
354.34594562517-3.21655239913-5.793271305093.673081485584.141762262967.88380478289-0.643220857408-1.24889173453-0.7201983324720.4426576563180.685868516722-0.3365665432611.620073585970.968790645120.0236008901880.9407501185670.175068709056-0.1058164484880.6294506605010.08889175776660.76568614624520.852196514646.1188985673-38.3817903562
363.956568586220.7150229988030.8831785918432.23608507665-1.525891160992.59684574977-0.1350003062250.206305500366-0.519684620490.231411252724-0.151177011748-0.4183219268840.108981834956-0.1378718763380.2131021126940.6431100291260.122395863598-0.09677706842950.588182202965-0.003148968951950.56572407654329.229672354352.3031615475-42.6327695629
374.22849849297-3.82696649055-1.833618989023.993585937470.6248881368467.45108734794-1.39986585714-0.2186212337171.481267570392.547429681681.13274479906-0.834947609005-0.6539621044310.1551835123690.2819270671650.9184084212820.0736801502534-0.09281971123060.5573787725630.016732385370.76073530634535.201217965357.7876309458-35.52788341
388.91011453038-5.91146132981-3.883475983453.812647290232.287627514958.77138204250.409674354606-1.60078075271-1.05958053212-0.845218661955-0.0760309554474-0.136235282903-0.1287224087090.089733600329-0.2783078239570.7405834325050.137215071646-0.1131113418830.7925519630230.07566195541840.67081056207531.428379691249.0937581263-34.0099593847
397.97043786987-1.76257357577-5.209402698032.99623057120.4964625964839.365613723120.497539520475-1.314296857220.4558208625630.1133427484940.506093862964-0.279535054023-0.7481540062890.398212693154-0.8594089748940.5569940753450.0876700320066-0.09448382654710.7548873339990.1021434941350.60383730421320.54281556455.6288903849-36.7058925159
404.07039587661-1.25974292224-0.779913410091.58230964620.00347266807692-0.0492705057550.235104474184-0.0712380473518-0.48758344030.0906995312127-0.1118342770490.2699234407830.006526657072010.0102127815106-0.1841747757760.7211006813250.118906815838-0.004323062490810.685244814966-0.0575196339410.55922863254716.945407725149.9754721987-46.1978350216
419.29478413009-1.61480847492.311390452314.463573758830.7230226295917.288080269180.0886912981946-0.912349098569-0.94336250698-0.271783130688-0.1558113990930.2850086555971.14041256231-0.4532661378840.3745015260740.663104810317-0.0807239984717-0.0200090502880.4942702676580.0871448995330.94920819088-2.543547985948.8777119851-48.4354849934
424.413053038890.479257255324-0.1848141416984.380717453191.812286101854.00554699532-0.1187398931350.336617434744-1.11963345442-0.06509127443330.04211038979970.4411448539820.495089450305-0.2967437083480.03578602250470.6397392795350.028984345092-0.07072874749070.566906120545-0.1129398599190.859485359966-5.1734910755248.5590591651-50.82593027
434.591026241692.804899180694.551665391244.8632982130.8104683124095.423269727980.03068888316170.1002366228930.638451081394-0.529795644086-0.224737453959-0.174786070837-0.341151408116-0.3198205343140.3581721838290.6106949629050.121569535670.03689840503430.698857935892-0.1196493595150.54688666013526.716877366769.7773195902-57.3064053922
443.085742745570.703570315219-0.05514046402943.65134466663-0.7496134556464.047190462740.1494627355610.793312990721-0.381084415268-0.6846151158360.00640877797492-0.360635225240.4721545808490.252169512021-0.08242444433640.6144755230120.211596500237-0.06056093170660.697621312666-0.1233286885610.49538707492530.688892289259.8530779397-59.6715148756
455.324548002210.47344204769-0.01147551031151.39862617344-1.51271232561.35963753468-0.08437808443620.651857480465-0.442742326249-0.2832637767540.06296727847640.09037964883570.218336617916-0.1710294633460.07974302448610.6699205612180.133311798319-0.1521032863730.663007886512-0.1877864037320.48402636729321.150327500463.0559790009-58.5842418447
468.7432441349-0.928176992543-1.213977648374.29614361158-1.179047233593.66340082427-0.0675343944662-0.32347962079-0.289755024741-0.009873121616290.1685232693850.4774545011850.115469130791-0.496534406813-0.1040430660870.5960864862620.0136242106175-0.1151623033480.7365845860730.07103872311820.579400727789-7.7978235325464.1466379456-48.6068360218
476.17871746770.429005252885-2.137196843411.06810721754-0.3764758645932.142765779510.1585426960930.237646948672-0.0964694332725-0.1859524806420.1268015871970.3695436255460.0297246364685-0.0974207191211-0.3729072919720.5694187013250.0787108410977-0.1528886701050.774074087299-0.01628591585930.651041237542-9.0846337916965.4241019544-51.4138232545
483.83059913106-0.90423780406-1.57489062772.240235875261.936013574982.5282826561-0.1329294937990.447441788262-0.287020997803-0.233078253931-0.3793117909530.377920207462-0.462456629933-0.5608191381060.4970363723510.481983068354-0.0222496476431-0.07971049213190.471166886109-0.01200110362580.55211678175531.957284188665.6713786228-9.37267919593
492.690335258660.276649512317-2.34769710930.9152448348791.314287875565.44282219369-0.1999987697310.0485630595352-0.1715731644040.045143209628-0.05109670430910.1997697137740.573403640299-0.05345811398130.1934910682720.469550166906-0.0207394570183-0.01084783484810.380471588217-0.0423413175630.59154339267237.770662869859.0049976031-9.10564166815
502.06776663880.698269432156-0.4838962296445.515567247040.681511458322.51864604073-0.0299122501404-0.3657365688210.2654918069710.2409023805680.095595408244-0.0433604470381-0.112310312260.254340104699-0.1211700101040.3420789894460.001327709813360.02405486053620.477681593331-0.01552963894370.41730850587741.629459832581.063359888417.1485662844
517.965654206155.234591993160.7321062192557.36304849851-0.5896722662974.599069123920.17150432743-0.6094750358080.2255572795480.856023739913-0.393493401746-0.73296109652-0.9702093917870.2130606346510.1922490728010.641231622286-0.0503438627148-0.08131904502220.397362227554-0.03660311956050.62279743091443.101157530789.16506007917.2331325991
524.42184999393.08790624643-1.737080588727.72127414588-2.369179582793.911363968281.33615485502-1.14098002965-0.1558486886180.983544840901-0.676611475061-0.6046675670060.81230880415-0.0799625671814-0.2105582924420.5523506457020.121196368978-0.02884969510180.397513476552-0.09005633854030.44693667527936.67264509690.190855516221.1700447176
533.498931711872.776763531711.755349551643.141584917343.325628703124.684533728060.260946595264-0.295209762133-0.3453016011890.2856872692550.226547134371-0.6205043380820.2888865206911.33169912241-0.4825230159330.607664102890.04973079210230.01997817184980.881502825945-0.2684917062130.83376414894662.086461270564.7982822051-3.3077238695
545.006582872561.27508301464-0.04435246295438.259843303713.436078997027.325628134730.008451518824660.39481145298-0.228897230546-0.490561358710.595667854639-0.888016182879-0.009353658280141.30801616101-0.6067518756010.463399086205-0.03397196615440.0452967196950.714741155795-0.1562104701580.50132329147457.346235584463.5186379965-12.295723637
555.014329430045.01724032205-0.2606993412475.13977533061-1.080951867336.787224372890.406807916441-0.5896747224560.0701873958651-0.525106026696-0.3672027614550.0275760370994-0.70112070651.50240551638-0.06750927011550.563919248522-0.06453288583780.08359681386030.770564811246-0.1260442023050.67011208996358.01062010371.0333087273-7.94902848426
562.85792682573-1.18144646233-0.6127198778321.801462923611.804712024014.56784474878-0.0653990039090.0098911237274-0.074489830649-0.08359846058160.1392302176010.1464179095510.02609147103160.672841421861-0.1998510689980.4249438971720.0657018663694-0.02108739897480.4760354767690.004613417340170.48606578187857.311300452766.9385750677-0.77401923121
572.043447557583.67413162735-2.49139562354.80963913491-2.904821629624.336066657640.202762089894-0.5504283181022.343234981690.3555988123580.792733647280.252716444575-0.108208839490.0791152439104-0.6075018445530.520285876235-0.035211717121-0.05203845844720.989132583693-0.1028600059970.45157386466345.645400469382.376829824529.0349423799
587.871674965421.72502288945-5.741236135684.903877133210.1157477898979.9722566206-0.0472657554862-0.366111980073-0.673996623981-0.1431658736390.186263184857-0.2931541787770.294034341180.979721886149-0.3250650627970.433979154506-0.0260904794646-0.1200772416510.653687235839-0.1550194024190.56240875840256.717492080676.226812466320.5292423382
595.95604113984-2.105615475861.894390948265.89734945882-4.482217180293.387226785540.020031403375-0.937983430139-0.3254222041040.6843398598030.898647567930.188525169075-0.304102618403-0.152816446205-0.5848403228410.5550484728590.07024545667760.009598390101790.660971841257-0.02890594910310.76726962000553.49096686970.023612013525.9039617575
606.048281555620.672254264941-3.364659345161.0034105725-0.5878004838126.48982952153-0.215517663433-0.505425468011-0.202175298870.314673960852-0.0277832881822-0.273461091931-0.0362730057834-0.0903997378620.1135183190560.515664392512-0.00681278744302-0.128619531520.681810862447-0.06675058924430.69288314561153.373028318477.047952331723.1653690117
619.510464670970.763277609555-4.778124422311.68954426798-1.645882447816.28593020275-0.170156509866-1.95794268088-0.6184655171150.533635030030.2249156984550.0571229909146-0.4382104956561.72003206641-0.04072105046320.6151236629120.0345909010996-0.1830285205611.23851768017-0.03939622961150.53935751807260.848752573880.222841476329.2797937401
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'E' and (resid 337 through 353 )EA337 - 3531 - 17
22chain 'E' and (resid 354 through 393 )EA354 - 39318 - 54
33chain 'E' and (resid 394 through 421 )EA394 - 42155 - 82
44chain 'E' and (resid 422 through 469 )EA422 - 46983 - 130
55chain 'E' and (resid 470 through 494 )EA470 - 494131 - 155
66chain 'E' and (resid 495 through 516 )EA495 - 516156 - 177
77chain 'H' and (resid 1 through 64 )HE1 - 641 - 64
88chain 'H' and (resid 65 through 144 )HE65 - 14465 - 139
99chain 'H' and (resid 145 through 224 )HE145 - 224140 - 219
1010chain 'L' and (resid 1 through 18 )LI1 - 181 - 18
1111chain 'L' and (resid 19 through 49 )LI19 - 4919 - 49
1212chain 'L' and (resid 50 through 76 )LI50 - 7650 - 76
1313chain 'L' and (resid 77 through 151 )LI77 - 15177 - 151
1414chain 'L' and (resid 152 through 164 )LI152 - 164152 - 166
1515chain 'L' and (resid 165 through 214 )LI165 - 214167 - 218
1616chain 'A' and (resid 1 through 17 )AK1 - 171 - 17
1717chain 'A' and (resid 18 through 64 )AK18 - 6418 - 64
1818chain 'A' and (resid 65 through 123 )AK65 - 12365 - 123
1919chain 'A' and (resid 124 through 149 )AK124 - 149124 - 145
2020chain 'A' and (resid 150 through 189 )AK150 - 189146 - 185
2121chain 'A' and (resid 190 through 217 )AK190 - 217186 - 215
2222chain 'A' and (resid 218 through 228 )AK218 - 228216 - 226
2323chain 'B' and (resid 1 through 18 )BL1 - 181 - 18
2424chain 'B' and (resid 19 through 75 )BL19 - 7519 - 75
2525chain 'B' and (resid 76 through 90 )BL76 - 9076 - 90
2626chain 'B' and (resid 91 through 102 )BL91 - 10291 - 102
2727chain 'B' and (resid 103 through 113 )BL103 - 113103 - 113
2828chain 'B' and (resid 114 through 150 )BL114 - 150114 - 150
2929chain 'B' and (resid 151 through 163 )BL151 - 163151 - 165
3030chain 'B' and (resid 164 through 213 )BL164 - 213166 - 215
3131chain 'C' and (resid 336 through 365 )CP336 - 3651 - 30
3232chain 'C' and (resid 366 through 380 )CP366 - 38031 - 45
3333chain 'C' and (resid 381 through 469 )CP381 - 46946 - 131
3434chain 'C' and (resid 470 through 516 )CP470 - 516132 - 178
3535chain 'D' and (resid 1 through 17 )DQ1 - 171 - 17
3636chain 'D' and (resid 18 through 52 )DQ18 - 5218 - 52
3737chain 'D' and (resid 53 through 64 )DQ53 - 6453 - 64
3838chain 'D' and (resid 65 through 83 )DQ65 - 8365 - 83
3939chain 'D' and (resid 84 through 98 )DQ84 - 9884 - 98
4040chain 'D' and (resid 99 through 144 )DQ99 - 14499 - 139
4141chain 'D' and (resid 145 through 167 )DQ145 - 167140 - 162
4242chain 'D' and (resid 168 through 224 )DQ168 - 224163 - 221
4343chain 'F' and (resid 1 through 30 )FU1 - 301 - 30
4444chain 'F' and (resid 31 through 76 )FU31 - 7631 - 76
4545chain 'F' and (resid 77 through 114 )FU77 - 11477 - 114
4646chain 'F' and (resid 115 through 164 )FU115 - 164115 - 166
4747chain 'F' and (resid 165 through 214 )FU165 - 214167 - 218
4848chain 'G' and (resid 1 through 33 )GY1 - 331 - 33
4949chain 'G' and (resid 34 through 123 )GY34 - 12334 - 123
5050chain 'G' and (resid 124 through 189 )GY124 - 189124 - 185
5151chain 'G' and (resid 190 through 217 )GY190 - 217186 - 213
5252chain 'G' and (resid 218 through 228 )GY218 - 228214 - 224
5353chain 'I' and (resid 1 through 18 )II1 - 181 - 18
5454chain 'I' and (resid 19 through 75 )II19 - 7519 - 75
5555chain 'I' and (resid 76 through 90 )II76 - 9076 - 90
5656chain 'I' and (resid 91 through 113 )II91 - 11391 - 113
5757chain 'I' and (resid 114 through 128 )II114 - 128114 - 128
5858chain 'I' and (resid 129 through 150 )II129 - 150129 - 150
5959chain 'I' and (resid 151 through 163 )II151 - 163151 - 165
6060chain 'I' and (resid 164 through 198 )II164 - 198166 - 200
6161chain 'I' and (resid 199 through 213 )II199 - 213201 - 215

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