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- PDB-4fqr: Crystal structure of broadly neutralizing antibody C05 bound to H... -

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Basic information

Entry
Database: PDB / ID: 4fqr
TitleCrystal structure of broadly neutralizing antibody C05 bound to H3 influenza hemagglutinin
Components
  • (Broadly neutralizing antibody C05, ...) x 2
  • (Hemagglutinin ...) x 2
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / viral fusion protein / immunoglobulin / virus attachment and entry / immune recognition / VIRAL PROTEIN-IMMUNE SYSTEM complex
Function / homology
Function and homology information


viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / 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 / host cell plasma membrane / virion membrane / membrane
Similarity search - Function
Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein
Similarity search - Domain/homology
Biological speciesInfluenza A virus
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 4.1 Å
AuthorsEkiert, D.C. / Wilson, I.A.
CitationJournal: Nature / Year: 2012
Title: Cross-neutralization of influenza A viruses mediated by a single antibody loop.
Authors: Damian C Ekiert / Arun K Kashyap / John Steel / Adam Rubrum / Gira Bhabha / Reza Khayat / Jeong Hyun Lee / Michael A Dillon / Ryann E O'Neil / Aleksandr M Faynboym / Michael Horowitz / ...Authors: Damian C Ekiert / Arun K Kashyap / John Steel / Adam Rubrum / Gira Bhabha / Reza Khayat / Jeong Hyun Lee / Michael A Dillon / Ryann E O'Neil / Aleksandr M Faynboym / Michael Horowitz / Lawrence Horowitz / Andrew B Ward / Peter Palese / Richard Webby / Richard A Lerner / Ramesh R Bhatt / Ian A Wilson /
Abstract: Immune recognition of protein antigens relies on the combined interaction of multiple antibody loops, which provide a fairly large footprint and constrain the size and shape of protein surfaces that ...Immune recognition of protein antigens relies on the combined interaction of multiple antibody loops, which provide a fairly large footprint and constrain the size and shape of protein surfaces that can be targeted. Single protein loops can mediate extremely high-affinity binding, but it is unclear whether such a mechanism is available to antibodies. Here we report the isolation and characterization of an antibody called C05, which neutralizes strains from multiple subtypes of influenza A virus, including H1, H2 and H3. X-ray and electron microscopy structures show that C05 recognizes conserved elements of the receptor-binding site on the haemagglutinin surface glycoprotein. Recognition of the haemagglutinin receptor-binding site is dominated by a single heavy-chain complementarity-determining region 3 loop, with minor contacts from heavy-chain complementarity-determining region 1, and is sufficient to achieve nanomolar binding with a minimal footprint. Thus, binding predominantly with a single loop can allow antibodies to target small, conserved functional sites on otherwise hypervariable antigens.
History
DepositionJun 25, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 19, 2012Provider: repository / Type: Initial release
Revision 1.1Oct 3, 2012Group: Database references
Revision 1.2Oct 10, 2012Group: Database references
Revision 2.0Dec 25, 2019Group: Database references / Derived calculations / Polymer sequence
Category: entity_poly / pdbx_struct_mod_residue ...entity_poly / pdbx_struct_mod_residue / struct_conn / struct_ref_seq_dif
Item: _entity_poly.pdbx_seq_one_letter_code_can / _pdbx_struct_mod_residue.parent_comp_id ..._entity_poly.pdbx_seq_one_letter_code_can / _pdbx_struct_mod_residue.parent_comp_id / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details
Revision 3.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Other / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_database_status / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _atom_site_anisotrop.U[1][1] / _atom_site_anisotrop.U[1][2] / _atom_site_anisotrop.U[1][3] / _atom_site_anisotrop.U[2][2] / _atom_site_anisotrop.U[2][3] / _atom_site_anisotrop.U[3][3] / _atom_site_anisotrop.pdbx_auth_asym_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_auth_comp_id / _atom_site_anisotrop.pdbx_auth_seq_id / _atom_site_anisotrop.pdbx_label_asym_id / _atom_site_anisotrop.pdbx_label_atom_id / _atom_site_anisotrop.pdbx_label_comp_id / _atom_site_anisotrop.type_symbol / _chem_comp.name / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.type / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 3.1May 19, 2021Group: Derived calculations / Source and taxonomy / Structure summary
Category: chem_comp / entity_src_gen / struct_conn
Item: _chem_comp.pdbx_synonyms / _entity_src_gen.pdbx_host_org_cell_line ..._chem_comp.pdbx_synonyms / _entity_src_gen.pdbx_host_org_cell_line / _entity_src_gen.pdbx_host_org_strain / _struct_conn.pdbx_leaving_atom_flag
Revision 3.2Sep 13, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
I: Hemagglutinin HA1 chain
J: Hemagglutinin HA2 chain
K: Hemagglutinin HA1 chain
L: Hemagglutinin HA2 chain
M: Hemagglutinin HA1 chain
N: Hemagglutinin HA2 chain
O: Hemagglutinin HA1 chain
P: Hemagglutinin HA2 chain
Q: Hemagglutinin HA1 chain
R: Hemagglutinin HA2 chain
S: Hemagglutinin HA1 chain
T: Hemagglutinin HA2 chain
U: Hemagglutinin HA1 chain
V: Hemagglutinin HA2 chain
W: Hemagglutinin HA1 chain
X: Hemagglutinin HA2 chain
a: Broadly neutralizing antibody C05, heavy chain
b: Broadly neutralizing antibody C05, light chain
c: Broadly neutralizing antibody C05, heavy chain
d: Broadly neutralizing antibody C05, light chain
e: Broadly neutralizing antibody C05, heavy chain
f: Broadly neutralizing antibody C05, light chain
g: Broadly neutralizing antibody C05, heavy chain
h: Broadly neutralizing antibody C05, light chain
i: Broadly neutralizing antibody C05, heavy chain
j: Broadly neutralizing antibody C05, light chain
k: Broadly neutralizing antibody C05, heavy chain
l: Broadly neutralizing antibody C05, light chain
m: Broadly neutralizing antibody C05, heavy chain
n: Broadly neutralizing antibody C05, light chain
o: Broadly neutralizing antibody C05, heavy chain
p: Broadly neutralizing antibody C05, light chain
q: Broadly neutralizing antibody C05, heavy chain
r: Broadly neutralizing antibody C05, light chain
s: Broadly neutralizing antibody C05, heavy chain
t: Broadly neutralizing antibody C05, light chain
u: Broadly neutralizing antibody C05, heavy chain
v: Broadly neutralizing antibody C05, light chain
w: Broadly neutralizing antibody C05, heavy chain
x: Broadly neutralizing antibody C05, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)1,273,387102
Polymers1,252,67448
Non-polymers20,71354
Water00
1
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
a: Broadly neutralizing antibody C05, heavy chain
b: Broadly neutralizing antibody C05, light chain
c: Broadly neutralizing antibody C05, heavy chain
d: Broadly neutralizing antibody C05, light chain
e: Broadly neutralizing antibody C05, heavy chain
f: Broadly neutralizing antibody C05, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)318,01524
Polymers313,16812
Non-polymers4,84612
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
I: Hemagglutinin HA1 chain
J: Hemagglutinin HA2 chain
K: Hemagglutinin HA1 chain
L: Hemagglutinin HA2 chain
g: Broadly neutralizing antibody C05, heavy chain
h: Broadly neutralizing antibody C05, light chain
i: Broadly neutralizing antibody C05, heavy chain
j: Broadly neutralizing antibody C05, light chain
k: Broadly neutralizing antibody C05, heavy chain
l: Broadly neutralizing antibody C05, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)318,23625
Polymers313,16812
Non-polymers5,06813
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
M: Hemagglutinin HA1 chain
N: Hemagglutinin HA2 chain
O: Hemagglutinin HA1 chain
P: Hemagglutinin HA2 chain
Q: Hemagglutinin HA1 chain
R: Hemagglutinin HA2 chain
m: Broadly neutralizing antibody C05, heavy chain
n: Broadly neutralizing antibody C05, light chain
o: Broadly neutralizing antibody C05, heavy chain
p: Broadly neutralizing antibody C05, light chain
q: Broadly neutralizing antibody C05, heavy chain
r: Broadly neutralizing antibody C05, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)318,67927
Polymers313,16812
Non-polymers5,51015
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
S: Hemagglutinin HA1 chain
T: Hemagglutinin HA2 chain
U: Hemagglutinin HA1 chain
V: Hemagglutinin HA2 chain
W: Hemagglutinin HA1 chain
X: Hemagglutinin HA2 chain
s: Broadly neutralizing antibody C05, heavy chain
t: Broadly neutralizing antibody C05, light chain
u: Broadly neutralizing antibody C05, heavy chain
v: Broadly neutralizing antibody C05, light chain
w: Broadly neutralizing antibody C05, heavy chain
x: Broadly neutralizing antibody C05, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)318,45726
Polymers313,16812
Non-polymers5,28914
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)142.020, 158.620, 178.500
Angle α, β, γ (deg.)89.95, 85.44, 84.37
Int Tables number1
Space group name H-MP1

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Components

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Hemagglutinin ... , 2 types, 24 molecules ACEGIKMOQSUWBDFHJLNPRTVX

#1: Protein
Hemagglutinin HA1 chain / Hemagglutinin receptor binding subunit HA1


Mass: 35506.949 Da / Num. of mol.: 12 / Fragment: UNP residues 27-345
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Hong Kong/1/1968 H3N2 / Gene: HA / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q91MA7
#2: Protein
Hemagglutinin HA2 chain / Hemagglutinin fusion subunit HA2


Mass: 20041.131 Da / Num. of mol.: 12 / Fragment: UNP residues 346-519
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Hong Kong/1/1968 H3N2 / Gene: HA / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q91MA7

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Antibody , 2 types, 24 molecules acegikmoqsuwbdfhjlnprtvx

#3: Antibody
Broadly neutralizing antibody C05, heavy chain


Mass: 25474.379 Da / Num. of mol.: 12 / Fragment: Fab
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): HEK 293 Freestyle / Production host: Homo sapiens (human)
#4: Antibody
Broadly neutralizing antibody C05, light chain


Mass: 23367.018 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): HEK 293 Freestyle / Production host: Homo sapiens (human)

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Sugars , 3 types, 54 molecules

#5: Polysaccharide
alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c6-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#6: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#7: 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


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 30
Source method: isolated from a genetically manipulated source
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

Sequence detailsHEMAGGLUTININ HA2 RESIDUE GLY 468 IS CORRECT (ALSO PRESENT IN PDB ENTRIES 3SDY AND 4FNK).

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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: 3.18 Å3/Da / Density % sol: 61.37 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 28% w/v PEG400, 200 mM calcium chloride, 100 mM HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 25, 2005
RadiationMonochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 4.1→50 Å / Num. all: 121199 / Num. obs: 89665 / % possible obs: 78.7 % / Observed criterion σ(I): -3 / Redundancy: 1.5 % / Biso Wilson estimate: 74.2 Å2 / Rsym value: 0.16 / Net I/σ(I): 5.3
Reflection shellResolution: 4.1→4.2 Å / Redundancy: 0.9 % / Mean I/σ(I) obs: 1.9 / Rsym value: 0.34 / % possible all: 53.4

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Processing

Software
NameVersionClassification
Blu-IceEpicsdata collection
PHASERphasing
PHENIX(phenix.refine: 1.8_1069)refinement
HKL-2000data reduction
XPREPdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 4FNK AND 4FNL

4fnk

4fnl


Resolution: 4.1→49.07 Å / SU ML: 0.71 / σ(F): 1.96 / Phase error: 37.28 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.3336 4524 5.05 %RANDOM
Rwork0.3093 ---
obs0.3105 89571 73.91 %-
Solvent computationShrinkage radii: 0.8 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 4.1→49.07 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms87060 0 1356 0 88416
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00893150
X-RAY DIFFRACTIONf_angle_d1.335126762
X-RAY DIFFRACTIONf_dihedral_angle_d16.90434476
X-RAY DIFFRACTIONf_chiral_restr0.07514220
X-RAY DIFFRACTIONf_plane_restr0.00616458
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
4.1-4.14660.4081020.3621828X-RAY DIFFRACTION47
4.1466-4.19530.34351130.35511871X-RAY DIFFRACTION49
4.1953-4.24650.40031010.34481979X-RAY DIFFRACTION52
4.2465-4.30020.36351140.33292126X-RAY DIFFRACTION55
4.3002-4.35670.40131110.34962132X-RAY DIFFRACTION57
4.3567-4.41640.36911190.3272348X-RAY DIFFRACTION60
4.4164-4.47940.32011350.33132332X-RAY DIFFRACTION62
4.4794-4.54620.37911230.32112460X-RAY DIFFRACTION64
4.5462-4.61720.30991320.32792504X-RAY DIFFRACTION66
4.6172-4.69290.36151290.32572527X-RAY DIFFRACTION66
4.6929-4.77370.32921550.32112593X-RAY DIFFRACTION68
4.7737-4.86050.33821520.32342609X-RAY DIFFRACTION68
4.8605-4.95390.3841500.3192685X-RAY DIFFRACTION69
4.9539-5.05490.34171240.3212712X-RAY DIFFRACTION71
5.0549-5.16470.33971460.32252669X-RAY DIFFRACTION71
5.1647-5.28470.33451750.31242772X-RAY DIFFRACTION72
5.2847-5.41670.36591370.31792744X-RAY DIFFRACTION71
5.4167-5.56290.34261360.32162848X-RAY DIFFRACTION74
5.5629-5.72640.34671550.32372864X-RAY DIFFRACTION75
5.7264-5.91090.36821620.32312979X-RAY DIFFRACTION77
5.9109-6.12180.36641690.32143055X-RAY DIFFRACTION80
6.1218-6.36640.331760.33013146X-RAY DIFFRACTION83
6.3664-6.65550.35891900.31263364X-RAY DIFFRACTION88
6.6555-7.00550.3711880.32973578X-RAY DIFFRACTION93
7.0055-7.4430.32671750.31613732X-RAY DIFFRACTION96
7.443-8.01540.32171950.30443719X-RAY DIFFRACTION98
8.0154-8.81780.31991920.28463768X-RAY DIFFRACTION98
8.8178-10.08410.26172120.26013725X-RAY DIFFRACTION98
10.0841-12.66860.26552030.25673721X-RAY DIFFRACTION97
12.6686-49.0740.32361530.29413657X-RAY DIFFRACTION94
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.78460.2146-0.24060.9699-0.02240.552-0.2489-0.16120.0519-0.48760.21320.0445-0.0558-0.0275-0.0908-0.04350.14420.28480.53090.07350.6141-21.3303-38.451552.3829
21.21270.0026-0.12660.10210.12270.25140.11210.17350.7791-0.2190.01640.1426-0.26470.0405-0.13480.42090.21170.38040.43760.22131.1498-15.32377.434631.1762
30.45-0.0512-0.06870.1184-0.1017-0.06480.06770.43710.2428-0.2747-0.0283-0.5297-0.16380.19920.13190.17020.44160.77460.2443-0.01470.54438.4459-43.868842.0633
40.54360.0676-0.21820.20290.16250.3139-0.00230.13110.1206-0.42520.1532-0.2979-0.24420.1108-0.21130.50380.020.62580.65190.38140.88182.17071.519820.4792
50.45990.17080.09710.3139-0.33460.49830.07910.10720.36380.14460.0024-0.2952-0.1822-0.0519-0.00020.419-0.0220.0220.4494-0.2630.68473.7253-28.862769.7509
60.8916-0.34630.15130.4864-0.26510.6449-0.1834-0.12780.62030.3072-0.0833-0.0907-0.43-0.1461-0.67470.67740.29360.5060.5549-0.08390.88653.939711.76539.0085
70.7679-0.16620.08260.4534-0.13440.421-0.0169-0.1935-0.22820.01770.28080.42520.3402-0.20030.1825-0.23640.0009-0.01610.59960.10390.5158-73.942639.285855.8606
80.829-0.09480.1580.5415-0.14390.73140.2188-0.7633-0.83340.22070.29690.40240.4571-0.3203-0.00040.4373-0.1686-0.20430.84650.41071.0964-67.0152-5.8477.9599
90.59480.45310.30160.9588-0.11290.614-0.1659-0.23130.0060.6337-0.0131-0.3404-0.5437-0.19060.03640.57070.0708-0.16880.2972-0.18460.4394-44.827246.063367.0351
100.60340.06350.45281.5214-0.28250.63220.3957-0.323-0.28010.73940.1257-0.0828-0.0073-0.3863-0.19640.67580.1364-0.07840.51610.25230.8537-50.19970.842189.1516
110.8802-0.1687-0.14030.5626-0.11030.67970.35920.1947-0.266-0.4162-0.044-0.30890.0553-0.150.29470.5134-0.01190.13030.2706-0.32770.4897-47.827130.490239.4582
120.6930.06880.26120.8975-0.01480.86490.1068-0.0972-0.5413-0.02860.1822-0.06710.6588-0.2938-0.1720.6175-0.0207-0.2840.4011-0.0190.7392-47.3047-9.594270.8712
130.3389-0.0435-0.40510.5008-0.24040.9420.0848-0.07640.09080.10850.2340.33-0.3044-0.2651-0.15630.46840.09060.14120.92080.52681.0795-75.100240.2323151.6338
140.5174-0.11550.11660.5667-0.12910.90030.04570.01780.70560.03150.08170.2024-0.6827-0.2048-0.05180.76020.36670.41050.78010.4961.4169-68.624583.3308125.7069
150.06860.04670.02881.09-0.18610.4532-0.03210.41030.0948-0.7040.05280.11090.336-0.3508-0.05080.6374-0.2351-0.15510.96870.16630.5753-59.634226.4111127.1369
160.6107-0.37810.12560.6291-0.14970.63970.13840.27490.4412-0.38130.11950.1735-0.5013-0.2147-0.10071.1803-0.1028-0.1330.59470.43480.9525-63.035673.1803107.8281
170.7028-0.19620.09950.9718-0.29330.6370.0402-0.07450.02170.2091-0.0028-0.236-0.24670.0692-0.07490.331-0.03740.03180.61070.18160.6638-43.057940.0267150.6441
180.58560.4217-0.3710.4058-0.12571.17030.22450.15330.47980.32-0.01160.2258-0.73630.214-0.04450.5194-0.1202-0.11110.57980.17340.9809-48.063880.7603120.8407
190.38930.0402-0.18470.39950.12270.6914-0.0659-0.1756-0.1410.40010.13730.0547-0.59-0.369-0.10320.82030.40170.22370.76290.17090.444212.2191-26.5101159.3269
200.89950.2470.03761.02580.36451.1820.3639-0.3085-0.57040.6816-0.0712-0.09620.4306-0.27680.46010.75930.18590.33830.75810.49180.753410.8171-73.8261177.5368
210.48360.0008-0.24570.7631-0.40840.87250.18820.0788-0.4019-0.0748-0.0613-0.00730.12350.27880.00940.30080.05750.01310.67240.23190.487331.3394-38.8048136.6127
220.86390.25110.00690.35970.45870.89470.1706-0.1974-0.57060.22710.1849-0.1070.61510.2640.76470.22560.12860.13470.52220.43641.061227.1659-80.2741165.4628
230.76720.49840.13550.9057-0.01640.7442-0.1702-0.1616-0.2796-0.130.14860.00180.1536-0.06350.09340.2216-0.05520.10.49930.15520.5906-0.3376-40.5872133.5118
240.705-0.2584-0.05210.35550.18181.6916-0.1436-0.1849-0.75190.0443-0.14730.19530.8077-0.4515-0.22770.5603-0.04070.09170.93820.47580.96757.2122-83.9469159.1791
250.1525-0.0366-0.05310.3713-0.19280.26580.1397-0.25350.02140.1542-0.2954-0.2722-0.24410.09460.0980.25980.08290.03220.52020.14640.3571-41.3347-73.968481.2319
260.0920.0670.00550.16160.01030.0984-0.03690.1872-0.0844-0.1869-0.04890.01520.03810.0006-0.05750.26280.0031-0.08510.2948-0.15030.3135-34.2998-92.522570.7018
270.51630.12080.30740.2691-0.12060.30880.01-0.09090.0801-0.05180.04620.23730.0903-0.2443-0.08280.2305-0.1657-0.06330.59210.09370.340713.698-93.851345.9154
280.9210.14070.23690.29310.07370.47460.3439-0.5719-0.00780.16380.1567-0.0714-0.19990.09050.67340.0759-0.27270.03160.5254-0.21940.410526.2532-96.208164.3127
290.88640.17030.12690.1671-0.23510.7380.0278-0.02530.02640.24510.1343-0.4659-0.13520.32160.01170.5791-0.051-0.25030.5238-0.21150.862919.2796-61.6138104.118
300.22540.05760.07030.63340.00630.02610.1777-0.30620.24040.1286-0.15110.19330.09590.0208-0.15450.71160.0194-0.12380.4779-0.25210.5411-0.1156-69.187112.5189
310.27630.3138-0.36710.9751-0.34480.7481-0.0749-0.1456-0.2463-0.2178-0.4419-0.30060.22130.1868-0.38350.1814-0.06030.28230.46750.07730.3009-94.488775.553127.2305
320.15450.05850.03360.09080.07860.11480.1319-0.32510.09370.1036-0.0466-0.1492-0.04560.20630.04360.1029-0.1210.01760.5793-0.11940.3191-89.144494.362938.2068
330.19210.056-0.18580.0906-0.07270.2644-0.04810.1514-0.0567-0.0262-0.01710.10780.0847-0.13980.29180.27420.17010.0870.453-0.08470.2864-43.590395.28662.4155
340.0761-0.0312-0.00290.0445-0.03850.06510.10870.2258-0.1389-0.0772-0.0756-0.08140.09530.13050.1286-0.16280.1235-0.11910.4291-0.10620.6272-29.948998.384844.8457
350.5220.00180.04030.2987-0.36410.52120.13290.1918-0.3335-0.0750.423-0.3108-0.01680.3168-0.20430.808-0.08360.38040.5781-0.13490.8731-30.769963.3115.2956
360.50840.0252-0.17060.6336-0.37480.7802-0.21530.2915-0.1923-0.4640.23550.05710.43240.07890.0970.95790.01070.44040.73590.16430.7063-49.783670.8193-3.9835
370.92920.03830.01690.43570.17650.6542-0.122-0.06220.39620.1035-0.0698-0.2245-0.0423-0.10220.22310.25820.09170.04370.68660.22150.645-85.792410.4354191.128
380.6809-0.66010.42241.04-0.46540.8690.06220.2891-0.1185-0.4828-0.10530.24240.3884-0.2444-0.02510.40950.03840.00720.80730.1550.4898-92.9122-8.0905180.7495
390.48370.0384-0.23480.4088-0.3080.31780.0830.21460.2854-0.07550.08230.0694-0.226-0.2679-0.25041.7768-0.39130.08260.66560.08470.5686-69.0681-22.0658134.0164
400.52170.4451-0.10531.2034-0.95541.35030.03860.00910.0521-0.03280.1322-0.26310.00340.04870.08041.383-0.18980.49060.50080.03610.8218-49.4203-29.9052141.5074
410.39430.0581-0.12440.3307-0.01940.24050.10880.48010.148-0.12250.14260.1874-0.2994-0.219-0.10290.51150.05390.36590.55620.23580.8797-21.16250.0577172.6236
420.78830.1041-0.1120.7578-0.38540.32180.0139-0.47310.23970.3787-0.16220.0204-0.07660.27010.05380.27930.06170.03710.82810.09530.4738-33.4085-1.8684191.3358
430.37090.15550.10860.3558-0.49231.05270.0269-0.14830.07330.3778-0.1417-0.019-0.5246-0.1844-0.06231.47090.3613-0.10250.88910.0510.4046-1.292821.7894152.615
440.5315-0.0718-0.24060.38490.31471.2417-0.14890.1293-0.30950.43390.1363-0.18820.64550.5613-0.3591.13440.1991-0.33440.6594-0.16160.509918.156930.6733145.8534
450.0098-0.0543-0.04720.31610.30670.3274-0.1648-0.426-0.1380.30950.11320.00580.29030.0554-0.08880.42080.0588-0.10390.80850.45060.900152.5061.1967114.7842
460.5485-0.07630.19670.92890.34350.2127-0.01430.16990.0733-0.34560.3665-0.02090.09630.1959-0.25390.4247-0.1049-0.00210.56080.03030.459941.29662.56595.4293
470.83590.0031-0.37090.8304-0.17880.2705-0.12280.2631-0.1721-0.27570.20940.21720.1383-0.16020.09050.2198-0.18430.00270.5550.04190.5502-10.4554-9.908395.4595
481.15190.184-0.11862.6019-0.02561.57270.110.02440.05910.46240.00530.5773-0.5406-0.38290.13680.42530.04750.00690.47770.02270.3455-19.23048.155105.5063
491.76510.3664-0.43090.92460.19920.6349-0.1164-0.3474-0.19870.385-0.0199-0.15770.25410.0532-0.1930.60490.3262-0.08550.673-0.1040.2796-39.8351-96.4004104.526
500.28010.01320.15320.2397-0.03950.0988-0.1569-0.3574-0.20460.52690.0067-0.0293-0.1244-0.2271-0.01470.78840.14110.22250.57720.2320.4921-45.2682-110.8633101.484
510.55140.10280.03580.09840.11770.27030.1845-0.3997-0.1040.05730.0020.01010.240.00760.06420.3046-0.3431-0.13280.7696-0.02250.49315.1779-122.408658.4064
521.0627-0.21520.25071.1695-0.27191.16450.3635-0.0808-0.5685-0.21830.17650.4297-0.0516-0.4132-0.39760.4811-0.0099-0.03990.5390.25270.786416.3755-131.947564.1337
531.90060.7690.60180.71460.33311.0861-0.04310.1416-0.0393-0.02920.1574-0.12360.07060.05570.00650.644-0.0943-0.43510.7205-0.16721.074826.7254-91.4822113.9085
542.3667-0.250.5890.6324-0.2321.0084-0.104-0.36560.02060.3406-0.1203-0.6245-0.2540.34780.10560.9040.1044-0.37740.6423-0.08160.753621.2565-96.6027127.7746
552.87370.4024-0.64681.8009-0.55280.82860.27040.4570.3023-0.54170.0189-0.3311-0.52980.0252-0.10741.011-0.37790.00611.10490.25020.5262-92.286198.10344.1923
560.78450.2047-0.07680.95580.16150.3784-0.49040.43010.0818-0.57770.28050.06550.0018-0.43050.05690.876-0.1854-00.7570.34740.8476-98.7701112.19846.9111
570.67010.396-0.18240.80670.30190.9956-0.08510.29370.0035-0.33420.02450.2063-0.282-0.2718-0.04940.29750.10810.10840.5025-0.02870.4716-53.4798123.65749.9801
581.73860.2365-0.07081.658-0.38340.7486-0.0234-0.37530.16350.66510.62130.4652-0.0797-0.426-0.34460.37410.01520.0560.59640.20940.4933-42.4974133.873545.1351
592.9435-1.2538-0.62030.7130.81871.92250.0195-0.28590.2858-0.0629-0.0184-0.4277-0.59460.43840.00370.9952-0.18460.47880.663-0.00530.8792-24.002293.1895-4.3144
600.45240.1022-0.19360.2092-0.00280.0786-0.17970.3561-0.0474-0.09770.003-0.0161-0.30410.5503-0.07471.1424-0.27440.74171.15050.45521.2354-29.014598.506-18.276
613.7642-0.4671-0.56992.09371.55552.5423-0.1963-0.01110.07630.3036-0.3712-0.23250.58260.49160.45260.48980.03420.03020.65510.15010.6159-78.2525-13.2144211.5655
620.6420.1079-0.25540.30980.11330.6484-0.0486-0.16360.03190.03150.16690.02350.2424-0.0880.01990.4895-0.15720.15640.40670.14910.6923-88.5146-24.8515214.1145
632.4142-0.00161.27832.1540.33944.36840.20140.197-0.8409-0.41420.2552-0.28710.0055-0.1707-0.4561.3726-0.29970.16280.88660.25391.0913-77.4586-46.5263152.9135
641.65730.29730.90361.15740.16920.4927-0.3904-0.1247-0.44850.14640.05540.0093-0.17510.02710.22241.41220.21330.64450.89780.52741.4399-69.051-59.8951152.3411
653.81150.6327-0.01930.83690.10660.5872-0.1946-0.0356-0.8415-0.04120.22270.1420.1317-0.36030.10.56070.17670.39230.80170.16560.7726-19.0782-31.3031179.7369
661.791-0.3129-0.65730.82450.36781.2375-0.0734-0.2248-0.1804-0.25930.0415-0.489-0.05040.0638-0.21560.4110.10180.2330.91450.40490.8276-17.1762-35.7981194.7383
672.17040.3013-1.30930.64110.64128.6228-0.10580.45980.7045-0.2017-0.01350.06660.2124-0.33420.03991.04970.27970.16650.94020.20460.8839-10.456146.7812134.3608
683.4245-0.0945-0.9212.18590.03951.418-0.01350.01570.47470.14630.19741.01490.2648-0.2685-0.35790.78970.0823-0.08490.90750.23760.8825-2.67760.4489135.1811
693.0355-0.07360.62360.36270.23220.9645-0.18530.0770.5459-0.02910.16840.0062-0.2526-0.33820.08280.3611-0.207-0.34270.85260.21120.830152.375532.2331107.5342
700.6079-0.1156-0.07950.99650.09910.6856-0.4961-0.09660.28270.6401-0.1927-0.5394-0.03480.4290.29770.6918-0.0701-0.13080.66850.42570.973955.067636.836992.6885
712.72280.23931.38791.84531.03971.4131-0.29690.26190.4086-0.1319-0.0824-0.1617-0.50280.10570.30010.634-0.0492-0.01131.07090.27620.5043-2.841714.023775.5429
720.436-0.1498-0.02520.42450.05970.54340.02610.60960.1831-0.20220.03080.25160.3098-0.1413-0.04410.46760.0409-0.03180.67260.1150.425-13.487325.21372.2894
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A
2X-RAY DIFFRACTION2chain B
3X-RAY DIFFRACTION3chain C
4X-RAY DIFFRACTION4chain D
5X-RAY DIFFRACTION5chain E
6X-RAY DIFFRACTION6chain F
7X-RAY DIFFRACTION7chain G
8X-RAY DIFFRACTION8chain H
9X-RAY DIFFRACTION9chain I
10X-RAY DIFFRACTION10chain J
11X-RAY DIFFRACTION11chain K
12X-RAY DIFFRACTION12chain L
13X-RAY DIFFRACTION13chain M
14X-RAY DIFFRACTION14chain N
15X-RAY DIFFRACTION15chain O
16X-RAY DIFFRACTION16chain P
17X-RAY DIFFRACTION17chain Q
18X-RAY DIFFRACTION18chain R
19X-RAY DIFFRACTION19chain S
20X-RAY DIFFRACTION20chain T
21X-RAY DIFFRACTION21chain U
22X-RAY DIFFRACTION22chain V
23X-RAY DIFFRACTION23chain W
24X-RAY DIFFRACTION24chain X
25X-RAY DIFFRACTION25chain a and resid 1:113
26X-RAY DIFFRACTION26chain b and resid 1:108
27X-RAY DIFFRACTION27chain c and resid 1:113
28X-RAY DIFFRACTION28chain d and resid 1:108
29X-RAY DIFFRACTION29chain e and resid 1:113
30X-RAY DIFFRACTION30chain f and resid 1:108
31X-RAY DIFFRACTION31chain g and resid 1:113
32X-RAY DIFFRACTION32chain h and resid 1:108
33X-RAY DIFFRACTION33chain i and resid 1:113
34X-RAY DIFFRACTION34chain j and resid 1:108
35X-RAY DIFFRACTION35chain k and resid 1:113
36X-RAY DIFFRACTION36chain l and resid 1:108
37X-RAY DIFFRACTION37chain m and resid 1:113
38X-RAY DIFFRACTION38chain n and resid 1:108
39X-RAY DIFFRACTION39chain o and resid 1:113
40X-RAY DIFFRACTION40chain p and resid 1:108
41X-RAY DIFFRACTION41chain q and resid 1:113
42X-RAY DIFFRACTION42chain r and resid 1:108
43X-RAY DIFFRACTION43chain s and resid 1:113
44X-RAY DIFFRACTION44chain t and resid 1:108
45X-RAY DIFFRACTION45chain u and resid 1:113
46X-RAY DIFFRACTION46chain v and resid 1:108
47X-RAY DIFFRACTION47chain w and resid 1:113
48X-RAY DIFFRACTION48chain x and resid 1:108
49X-RAY DIFFRACTION49chain a and resid 139:214
50X-RAY DIFFRACTION50chain b and resid 109:213
51X-RAY DIFFRACTION51chain c and resid 139:214
52X-RAY DIFFRACTION52chain d and resid 109:213
53X-RAY DIFFRACTION53chain e and resid 139:214
54X-RAY DIFFRACTION54chain f and resid 109:213
55X-RAY DIFFRACTION55chain g and resid 139:214
56X-RAY DIFFRACTION56chain h and resid 109:213
57X-RAY DIFFRACTION57chain i and resid 139:214
58X-RAY DIFFRACTION58chain j and resid 109:213
59X-RAY DIFFRACTION59chain k and resid 139:214
60X-RAY DIFFRACTION60chain l and resid 109:213
61X-RAY DIFFRACTION61chain m and resid 139:214
62X-RAY DIFFRACTION62chain n and resid 109:213
63X-RAY DIFFRACTION63chain o and resid 139:214
64X-RAY DIFFRACTION64chain p and resid 109:213
65X-RAY DIFFRACTION65chain q and resid 139:214
66X-RAY DIFFRACTION66chain r and resid 109:213
67X-RAY DIFFRACTION67chain s and resid 139:214
68X-RAY DIFFRACTION68chain t and resid 109:213
69X-RAY DIFFRACTION69chain u and resid 139:214
70X-RAY DIFFRACTION70chain v and resid 109:213
71X-RAY DIFFRACTION71chain w and resid 139:214
72X-RAY DIFFRACTION72chain x and resid 109:213

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