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- PDB-7zfd: SARS-CoV-2 Omicron RBD in complex with Omi-25 Fab -

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Basic information

Entry
Database: PDB / ID: 7zfd
TitleSARS-CoV-2 Omicron RBD in complex with Omi-25 Fab
Components
  • Omi-25 heavy chain
  • Omi-25 light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Omicron / BA.1 / BA.2 / RBD / antibody / Fab / Omi-25 / VIRALPROTEIN/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 / membrane fusion / Attachment and Entry / 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 / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / identical protein binding / membrane / 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 speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.39 Å
AuthorsZhou, D. / Huo, J. / 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: Cell / Year: 2022
Title: Potent cross-reactive antibodies following Omicron breakthrough in vaccinees.
Authors: Rungtiwa Nutalai / Daming Zhou / Aekkachai Tuekprakhon / Helen M Ginn / Piyada Supasa / Chang Liu / Jiandong Huo / Alexander J Mentzer / Helen M E Duyvesteyn / Aiste Dijokaite-Guraliuc / ...Authors: Rungtiwa Nutalai / Daming Zhou / Aekkachai Tuekprakhon / Helen M Ginn / Piyada Supasa / Chang Liu / Jiandong Huo / Alexander J Mentzer / Helen M E Duyvesteyn / Aiste Dijokaite-Guraliuc / Donal Skelly / Thomas G Ritter / Ali Amini / Sagida Bibi / Sandra Adele / Sile Ann Johnson / Bede Constantinides / Hermione Webster / Nigel Temperton / Paul Klenerman / Eleanor Barnes / Susanna J Dunachie / Derrick Crook / Andrew J Pollard / Teresa Lambe / Philip Goulder / / Neil G Paterson / Mark A Williams / David R Hall / Juthathip Mongkolsapaya / Elizabeth E Fry / Wanwisa Dejnirattisai / Jingshan Ren / David I Stuart / Gavin R Screaton /
Abstract: Highly transmissible Omicron variants of SARS-CoV-2 currently dominate globally. Here, we compare neutralization of Omicron BA.1, BA.1.1, and BA.2. BA.2 RBD has slightly higher ACE2 affinity than BA. ...Highly transmissible Omicron variants of SARS-CoV-2 currently dominate globally. Here, we compare neutralization of Omicron BA.1, BA.1.1, and BA.2. BA.2 RBD has slightly higher ACE2 affinity than BA.1 and slightly reduced neutralization by vaccine serum, possibly associated with its increased transmissibility. Neutralization differences between sub-lineages for mAbs (including therapeutics) mostly arise from variation in residues bordering the ACE2 binding site; however, more distant mutations S371F (BA.2) and R346K (BA.1.1) markedly reduce neutralization by therapeutic antibody Vir-S309. In-depth structure-and-function analyses of 27 potent RBD-binding mAbs isolated from vaccinated volunteers following breakthrough Omicron-BA.1 infection reveals that they are focused in two main clusters within the RBD, with potent right-shoulder antibodies showing increased prevalence. Selection and somatic maturation have optimized antibody potency in less-mutated epitopes and recovered potency in highly mutated epitopes. All 27 mAbs potently neutralize early pandemic strains, and many show broad reactivity with variants of concern.
History
DepositionApr 1, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 1, 2022Provider: repository / Type: Initial release
Revision 1.1Jun 15, 2022Group: 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
Revision 1.2Jun 22, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
H: Omi-25 heavy chain
E: Spike protein S1
L: Omi-25 light chain
A: Omi-25 heavy chain
F: Spike protein S1
B: Omi-25 light chain


Theoretical massNumber of molelcules
Total (without water)143,5716
Polymers143,5716
Non-polymers00
Water00
1
H: Omi-25 heavy chain
E: Spike protein S1
L: Omi-25 light chain


Theoretical massNumber of molelcules
Total (without water)71,7853
Polymers71,7853
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Omi-25 heavy chain
F: Spike protein S1
B: Omi-25 light chain


Theoretical massNumber of molelcules
Total (without water)71,7853
Polymers71,7853
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)123.047, 123.047, 223.658
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number96
Space group name H-MP43212
Space group name HallP4nw2abw
Symmetry operation#1: x,y,z
#2: -y+1/2,x+1/2,z+3/4
#3: y+1/2,-x+1/2,z+1/4
#4: x+1/2,-y+1/2,-z+1/4
#5: -x+1/2,y+1/2,-z+3/4
#6: -x,-y,z+1/2
#7: y,x,-z
#8: -y,-x,-z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "E" and (resid 335 through 366 or resid 374 through 516 or resid 522 through 525))
d_2ens_1(chain "F" and resid 335 through 525)
d_1ens_2(chain "H" and (resid 1 through 186 or resid 188...
d_2ens_2(chain "A" and (resid 1 through 186 or resid 188...
d_1ens_3chain "L"
d_2ens_3chain "B"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1LEUSERB1 - 32
d_12ens_1PHEGLUB38 - 180
d_13ens_1ALACYSB182 - 185
d_21ens_1LEUCYSE3 - 181
d_11ens_2GLNTYRA1 - 186
d_12ens_2LEUALAA188 - 224
d_21ens_2GLNTYRD1 - 186
d_22ens_2LEUALAD188 - 224
d_11ens_3ALAGLUC1 - 213
d_21ens_3ALAGLUF1 - 213

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.517857927264, 0.422581494671, -0.743806458382), (0.384581232483, -0.891660826588, -0.238826811624), (-0.764146872526, -0.162375646851, -0.624270539524)-20.7411887641, -50.5380212738, -69.8320516368
2given(0.635808489132, 0.117118894237, -0.762909385025), (0.0391855522879, -0.992044028461, -0.11963752792), (-0.77085151465, 0.0461715302726, -0.635339383443)-24.3738025908, -49.3412739514, -66.7022101247
3given(0.811705477464, 0.170641930288, -0.558583520597), (0.109453341254, -0.983867314499, -0.141509976854), (-0.573719603939, 0.0537255906297, -0.817287817704)-18.6337039652, -48.3829744572, -73.5253939614

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Components

#1: Antibody Omi-25 heavy chain


Mass: 24453.498 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Protein Spike protein S1 / SARS-CoV-2 Omicron Spike protein


Mass: 23880.939 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
#3: Antibody Omi-25 light chain


Mass: 23450.975 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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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.95 Å3/Da / Density % sol: 58.28 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: Proplex 1-31: 3.0 M Sodium formate, 0.1 M Tris pH 7.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9762 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Feb 23, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 3.39→69 Å / Num. obs: 24618 / % possible obs: 100 % / Redundancy: 26.8 % / Biso Wilson estimate: 85.78 Å2 / CC1/2: 0.967 / Rpim(I) all: 0.233 / Net I/σ(I): 2.4
Reflection shellResolution: 3.39→3.45 Å / Mean I/σ(I) obs: 0.4 / Num. unique obs: 1194 / CC1/2: 0.314

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Processing

Software
NameVersionClassification
GDA1.19_4092data collection
PHENIX1.19_4092refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7QNW

7qnw


Resolution: 3.39→68.67 Å / SU ML: 0.7316 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 37.5637
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.3377 1216 4.97 %
Rwork0.2856 23272 -
obs0.2882 24488 99.71 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 97.91 Å2
Refinement stepCycle: LAST / Resolution: 3.39→68.67 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9591 0 0 0 9591
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00219837
X-RAY DIFFRACTIONf_angle_d0.539913379
X-RAY DIFFRACTIONf_chiral_restr0.04241474
X-RAY DIFFRACTIONf_plane_restr0.00381721
X-RAY DIFFRACTIONf_dihedral_angle_d11.78723488
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2FX-RAY DIFFRACTIONTorsion NCS0.345606799463
ens_2d_2AX-RAY DIFFRACTIONTorsion NCS5.34038756937
ens_3d_2BX-RAY DIFFRACTIONTorsion NCS4.51754419324
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.39-3.530.41191320.38812503X-RAY DIFFRACTION98.91
3.53-3.690.40751340.35662531X-RAY DIFFRACTION99.85
3.69-3.880.40741300.34242552X-RAY DIFFRACTION99.7
3.88-4.130.40011460.33132536X-RAY DIFFRACTION99.89
4.13-4.440.3131150.27442566X-RAY DIFFRACTION99.74
4.44-4.890.30041400.24672559X-RAY DIFFRACTION99.48
4.89-5.60.33111450.25842594X-RAY DIFFRACTION99.85
5.6-7.050.32161300.28262636X-RAY DIFFRACTION100
7.05-68.670.28751440.24432795X-RAY DIFFRACTION99.97
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)
14.239563416881.66993281738-0.07199774368962.255114654250.634762019441.425932854550.655242905010.394579396050.2514229457910.2707095805830.056962576212-0.5944745052130.086065629636-0.2552511251621.264844992-0.0538912748272-0.2128354336190.2074845573440.337368839567-0.2252382018580.7285180944856.37081709966-8.81524565233-39.6700426952
25.83180532229-0.0851416334033-3.755716169045.14172705063.496591365028.09749747365-0.0516694437431.633862930250.624602870906-1.16563470329-0.464906004666-0.148086712782-0.172332997416-0.3836315301590.3601089574850.658877095878-0.106363753369-0.2210743979390.742834069947-0.009740825494490.623497607818-2.73247475721-7.8145417816-31.8255530971
31.731914780620.6141448208841.118238100933.47445151002-0.1228920191891.74360797312-0.06821099326660.497767779050.118029474323-0.6795745248420.385081399231-0.241595703749-0.3875719099060.92192889761-0.2117002565590.5969769839290.141351385539-0.01016708233790.5306064045440.000943871462520.6250649669812.23444980833-13.1619815048-34.2718436393
41.30724776396-0.7641056049290.462553404520.833472889216-0.6867406530181.1358535888-0.2458534941140.1389337076280.3862066424110.1073924750010.293454562957-0.7763339931530.2578469038220.456731341825-0.3008840247930.404579261231-0.1010773230790.1461355940890.767503771982-0.09479726289620.755225767681-4.072080830618.9161401946-48.1128469078
52.58000983759-0.000250755852665-1.162522573960.720859887019-0.6009311978351.004873421340.5957614447240.749877205334-0.2270352879630.0203441490584-0.00404262193996-0.446917808868-0.162228040813-0.732293478723-0.1934078426210.769025587608-0.3008962350760.09407135562410.4131187810830.1102239969890.614549731094-1.3068571227515.5957544492-43.2156245847
66.271900762381.296094392311.078856128581.16111021171.952506016265.662595269640.2058598052120.6312311244280.6728268315761.05357840792-0.5097856182350.279939151962-0.6265352337521.735335921680.3148123419950.99624708495-0.1539400578260.008067390083030.4339108713310.08037631451790.6142692619414.9013180531419.7765749209-46.9916267777
74.109450049751.16130748594-2.014059641.979455137830.7144825270532.059480657560.749748324387-1.55160241825-0.07393798682981.0924293024-0.100632356128-1.490420519631.271663576040.915146516256-0.6252247913951.805943758930.91794050755-0.4108243107071.58043994076-0.5882500167570.94632979632817.3185497396-21.774405159214.9117636234
82.950346108330.987051933276-0.1815273696053.990864485341.219274291461.980461747280.215807869932-0.0894535641859-0.0233288914170.3529938112520.1866491432090.2534433887460.3595085977480.2036022962-0.5457148918580.6292086754280.272498866567-0.06886802104350.798040903553-0.02638810375880.59852942732910.5626761761-20.1247702602-2.40886144043
92.330027994460.0553519530011-0.5923314320753.55496004985-0.1196829899662.06482763275-0.04806195329030.640558267028-0.3613131138021.02978364143-0.4812820533680.47201414126-0.140057964792-0.0868279954579-0.3020198201751.11764685973-0.0561002961323-0.3226378720561.52746005594-0.2404071445770.389722475853-6.418964555643.8506605269-14.9250335112
103.6156485182-1.20253102928-1.023481875525.4968662764-2.25451889285.685760718120.04197799670060.452993373866-0.7059854924660.940317657735-0.436292882448-0.616748688494-0.8049880091290.33651000635-0.1267571644950.7862596446480.02877274171-0.09631016926310.661066678194-0.07488462126740.507188490683-0.660595539493-3.1466039025-18.021063872
112.92062594343-0.828703958509-0.3926261540864.92455865302-0.7634993283023.3055927156-0.788785920239-1.44889130055-0.3584877683330.4957744509010.790881217731-1.37004178964-0.7546375995160.154551910229-0.2387817146570.9712820848760.0397568762291-0.04388106803881.04373316723-0.3000081347210.7472018764655.87284864256-2.98066592857-12.3852417337
123.575719321532.10846214942-1.279496232327.60302215745-2.439241336974.357669095710.948581149012-0.9717813762240.3881556782220.729122355881-0.107638979908-0.420639515175-0.8585757708740.3970379739580.2733057466320.704721769319-0.2219715422780.6137442020421.12030464041-0.6660016164110.677511704492.460428311887.98736166478-14.8390988184
131.85279055251-0.2544416054720.6721412224369.51099944793-0.287173598652.29439602764-0.4561340875440.04077908200130.1285458092950.7941146789130.619758437423-1.33714785317-0.0249505765469-0.2045727722880.3562481564920.824932300001-0.09927793511060.001526039301171.35227471629-0.08289103956790.653177675941-3.81286852072.95107332804-20.9146131752
142.16424971408-0.9586350908430.1171549909311.66752744563-0.08471898946530.396286084377-0.488110353544-0.990192789445-0.1293094762570.3080334000460.617225672821-0.3160087087220.08863110934670.1680385521810.300119120919-0.2657239200771.20430029319-0.1605575036110.434029665617-0.1832205613710.595011416793-5.7872643760327.2318516945-50.1685755111
154.24674600647-1.67315597062.57085932963.10201472953-0.9134861447513.678770374220.333625050846-1.74037441832-0.4456421196240.7768909598660.9658267283070.24600664855-0.161927129553-0.604896911455-0.221607973010.348950688320.254067782812-0.04852918602170.909004155427-0.3809873979190.585208444922-10.514221010226.8219039465-35.7271840848
163.30738079588-0.6379876803441.708662037534.26040842355-0.7665000768224.14411184410.365884081394-0.931719655049-0.381509203192-0.6096023613020.900583974660.433099974299-0.656859057869-0.861768333834-0.798110465210.558075233420.0007313185538010.03641540977590.494933041952-0.1834220952820.705559879692-11.961754725226.4051849542-40.7315109688
171.51285767488-0.3116915449480.2060045204023.369779222571.233596106220.51058810824-0.242192886576-0.2357304892020.07779956838290.4592446758260.143886937840.3907844567020.348255647134-0.1056301235750.4609304197121.04483800422-0.238972636729-0.255399572445-0.272853889916-0.2853872059890.505201243194-9.8505763448635.8430590331-37.1803290721
182.57749195841-0.8283287766340.4781492828414.299850364141.190094383371.19746779355-0.046519243935-0.01723989329330.204340746404-0.1443578685580.0451475844156-0.0753892096440.1259361998170.1748459139710.03186016102220.590857649989-0.0467593869473-0.1070654782560.5484104652750.05608470658770.6856991925222.59551066935-31.7394478209-45.8158277719
191.180990649430.283889645776-0.6326826045191.821411928770.1296619274191.538781223720.172628920659-0.335090515811-0.197540292259-0.005175999914520.2932207485440.5754618144830.166866258330.8269295107710.8433210697181.232620183490.175183442002-0.465883467882-0.0676330028554-0.07473576889690.5233760074014.57222344173-47.6130234667-44.2718751996
203.670149732031.71238903264-1.47369334190.87411572358-0.6130651321050.89822095753-0.500993514835-0.413145702637-0.4406571714050.8937835303950.52512012102-0.336276489658-1.013699273980.584907558735-0.09816154424110.7988410306160.204856696525-0.3199991047020.526578839874-0.1238748858180.93118186668914.9902640086-64.4149291383-37.1610837103
216.569056635411.81802585889-3.116032800583.8483117045-0.9592080451362.99438902776-0.3452480150081.618880362541.34287673642-2.464422805360.9020121670731.944090604220.425142844074-1.218438628190.7348391110451.924998455520.0437912879255-1.158274006850.4061503978070.1489639818621.92249454574-29.8872435951-22.6615832174-88.339130081
224.913817835681.25321388916-0.3767955761632.797022426020.4099585188823.04866506853-0.1411702316930.49696781935-1.57419403103-1.380000690990.1752555937961.095472348470.39420521809-0.876987039347-0.4614932880871.227874257960.160706242395-0.5075340051010.543104529770.02473819255851.20176814547-30.6597323718-33.5943195896-80.9829761089
233.898747297660.3675952759360.226325807782.7727247140.153469016611.261143201020.02356254007020.84518439118-0.986630578371-0.532795088120.5679526590460.251222692087-0.5977938997250.673001614677-0.3589744550010.994476889184-0.100449301594-0.1848459769230.753296865603-0.02700038737010.495910611224-22.1785453523-26.6380597619-71.5313697284
245.982493779180.3047745984420.538688471154.721872990291.155853124433.44252068232-0.3256333913110.629440496252-1.16883261608-0.6949575023660.5759531267310.146157376835-0.575849690486-0.127304809083-0.605112245420.76519185075-0.4026565014260.09373767542840.7676107985980.02866661082710.573872199886-18.8442049983-27.130301911-74.0605700942
252.16992994354-0.817827145436-1.06388568523.743186263361.885796130783.51459674680.301329792373-0.162307065762-1.02866189930.430896491910.350133706062-0.3116908494130.03204255557460.07110275193990.2597200202421.64626936683-0.439801924055-0.1618897435130.2211004854460.1896010125410.915886317423-12.2809641037-53.1095785653-56.5416977408
262.99522522084-0.0134494082035-0.8670934112025.1174139125-0.7178047646693.230723642770.0666856306594-0.5600068608380.3575244336860.2546465790170.206480256649-0.09381762443211.01691010170.822507191742-0.1342837418950.993291886237-0.411254669544-0.1237881947160.812795244749-0.1785184719250.46409469221-9.5097212116-43.964358605-57.7687623794
275.06111546692-0.368975515752-1.81678177027.77085568588-0.3341289305745.482165976820.152174621435-0.988308343072-0.357467531326-1.76819064736-0.7903611750350.2816006197910.7562470797290.4451460490690.1879849669491.114105073355.98106174192E-5-0.08980936802981.13246221201-0.02906114586490.609159240004-8.49058028222-47.0696412258-65.5365652564
280.7101490641830.7757809379011.215705680484.079605448091.727426088582.330399568440.236832340856-0.117798981432-0.248248388182-0.892778992492-0.365039517530.444050167534-0.0891144623663-0.924743329243-0.3129543572221.09976015322-0.1195719703130.1617111018170.4188547473240.1275909271630.573565580857-10.3723436424-40.5697460182-52.8941002649
293.24463995814-1.2809973274-0.02991487091316.857164779230.7597391336640.0819990089168-0.30328878333-0.2792491512140.777388073607-1.228746750580.191347929815-0.1071994802730.4911968169680.531688716638-0.2030646615671.469840988660.0229496618665-0.1814129434620.8574512901690.0716009954780.602862840756-4.64365788742-66.0811595308-54.55612321
302.317728281580.9472798148631.723950615712.765107650571.041890728161.30532533432-0.02491952119560.8897171779481.050122428420.7166777585950.245087476361-0.667036144005-0.1501614233510.3460749894150.06328828919650.7959622689360.168681008088-0.3266154516740.872460122831-0.1326403244390.7491970147388.75245337802-70.9076294273-27.3897093365
311.775646435211.237040097290.9876660564442.800114589293.3326091544.185971044240.4092621204550.06505641023420.4345171156110.2082912310830.5433576990180.779060337264-1.472967217430.4768996839420.5878542848541.13785453526-0.090856748299-0.1587835091680.3576798539260.01719348557720.562329006636-2.27390823171-69.1644467521-37.7695794089
321.05035533557-0.0223959791968-0.2909657509020.09577557993840.1476512508680.3108189594860.09599499858410.0634318253165-0.6574356893651.06710788814-0.7518309277160.1089179132360.525777418057-0.500857172451-0.06274217149221.12666780445-0.450544756692-0.03187068247560.627387356891-0.1538283577671.14215568556-5.18868384272-66.5517820363-29.3645287369
332.95167409815-1.898669967-1.085048855972.53728276411-1.05378192282.72070973234-0.02470812137770.0901444380714-0.0167477479773-0.255358076572-0.0958591932704-1.81200910452-0.3408351378260.4753462813580.1503642680460.721519822168-0.831967134176-0.1704062907550.892446214193-0.07114414479021.135729903533.25513069476-65.2832696232-51.6238575086
341.280408161730.787148998193-0.3516716947011.78992859451-0.07033309079770.1258806543880.404512289904-0.7434261913960.4248074588760.712628079973-0.45493725937-0.50117193010.161858495166-0.233268247157-0.09564900464750.993259993914-0.691377843187-0.1351472951960.5359690462460.08356676308950.852197421199-0.439465606799-70.5574661052-25.3709921921
350.466826403945-0.886705408259-0.2927789015883.227306967330.3830608254630.210599208702-0.207300703888-0.860659779817-0.326660240125-0.864312700121-0.003280975193471.063381457690.5047607735010.293257228133-0.1135943498040.970075978935-0.675069416666-0.2076210976051.423033054840.2875010266620.629880572287-3.60199489295-77.8573185526-34.9683119902
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'H' and (resid 1 through 33 )HA1 - 331 - 33
22chain 'H' and (resid 34 through 51 )HA34 - 5134 - 51
33chain 'H' and (resid 52 through 119 )HA52 - 11952 - 119
44chain 'H' and (resid 120 through 144 )HA120 - 144120 - 144
55chain 'H' and (resid 145 through 185 )HA145 - 185145 - 185
66chain 'H' and (resid 186 through 224 )HA186 - 224186 - 224
77chain 'E' and (resid 335 through 393 )EB335 - 3931 - 57
88chain 'E' and (resid 394 through 525 )EB394 - 52558 - 185
99chain 'L' and (resid 1 through 18 )LC1 - 181 - 18
1010chain 'L' and (resid 19 through 48 )LC19 - 4819 - 48
1111chain 'L' and (resid 49 through 70 )LC49 - 7049 - 70
1212chain 'L' and (resid 71 through 84 )LC71 - 8471 - 84
1313chain 'L' and (resid 85 through 113 )LC85 - 11385 - 113
1414chain 'L' and (resid 114 through 128 )LC114 - 128114 - 128
1515chain 'L' and (resid 129 through 150 )LC129 - 150129 - 150
1616chain 'L' and (resid 151 through 197 )LC151 - 197151 - 197
1717chain 'L' and (resid 198 through 213 )LC198 - 213198 - 213
1818chain 'A' and (resid 1 through 99 )AD1 - 991 - 99
1919chain 'A' and (resid 100 through 144 )AD100 - 144100 - 144
2020chain 'A' and (resid 145 through 224 )AD145 - 224145 - 224
2121chain 'F' and (resid 333 through 374 )FE333 - 3741 - 35
2222chain 'F' and (resid 375 through 421 )FE375 - 42136 - 82
2323chain 'F' and (resid 422 through 479 )FE422 - 47983 - 140
2424chain 'F' and (resid 480 through 526 )FE480 - 526141 - 182
2525chain 'B' and (resid 1 through 18 )BF1 - 181 - 18
2626chain 'B' and (resid 19 through 48 )BF19 - 4819 - 48
2727chain 'B' and (resid 49 through 83 )BF49 - 8349 - 83
2828chain 'B' and (resid 84 through 101 )BF84 - 10184 - 101
2929chain 'B' and (resid 102 through 113 )BF102 - 113102 - 113
3030chain 'B' and (resid 114 through 128 )BF114 - 128114 - 128
3131chain 'B' and (resid 129 through 150 )BF129 - 150129 - 150
3232chain 'B' and (resid 151 through 163 )BF151 - 163151 - 163
3333chain 'B' and (resid 164 through 174 )BF164 - 174164 - 174
3434chain 'B' and (resid 175 through 197 )BF175 - 197175 - 197
3535chain 'B' and (resid 198 through 213 )BF198 - 213198 - 213

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