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- PDB-7l4z: Structure of SARS-CoV-2 spike RBD in complex with cyclic peptide -

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Basic information

Entry
Database: PDB / ID: 7l4z
TitleStructure of SARS-CoV-2 spike RBD in complex with cyclic peptide
Components
  • ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
  • Spike protein S1
KeywordsVIRAL PROTEIN / COVID-19 / spike / RBD / cyclic peptide
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 speciesSevere acute respiratory syndrome coronavirus 2
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.96 Å
AuthorsChristie, M. / Mackay, J.P. / Passioura, T. / Payne, R.J.
Funding support Australia, 1items
OrganizationGrant numberCountry
National Health and Medical Research Council (NHMRC, Australia)APP1194941 Australia
CitationJournal: Acs Cent.Sci. / Year: 2021
Title: Discovery of Cyclic Peptide Ligands to the SARS-CoV-2 Spike Protein Using mRNA Display.
Authors: Norman, A. / Franck, C. / Christie, M. / Hawkins, P.M.E. / Patel, K. / Ashhurst, A.S. / Aggarwal, A. / Low, J.K.K. / Siddiquee, R. / Ashley, C.L. / Steain, M. / Triccas, J.A. / Turville, S. ...Authors: Norman, A. / Franck, C. / Christie, M. / Hawkins, P.M.E. / Patel, K. / Ashhurst, A.S. / Aggarwal, A. / Low, J.K.K. / Siddiquee, R. / Ashley, C.L. / Steain, M. / Triccas, J.A. / Turville, S. / Mackay, J.P. / Passioura, T. / Payne, R.J.
History
DepositionDec 21, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 30, 2021Provider: repository / Type: Initial release
Revision 1.1Aug 4, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Oct 18, 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 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: Spike protein S1
D: Spike protein S1
A: Spike protein S1
C: Spike protein S1
E: Spike protein S1
S: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
T: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
R: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
U: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
V: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)140,25017
Polymers138,70210
Non-polymers1,5487
Water00
1
B: Spike protein S1
S: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,9623
Polymers27,7402
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2380 Å2
ΔGint-11 kcal/mol
Surface area11780 Å2
MethodPISA
2
D: Spike protein S1
T: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,1834
Polymers27,7402
Non-polymers4422
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2500 Å2
ΔGint-5 kcal/mol
Surface area12310 Å2
MethodPISA
3
A: Spike protein S1
R: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,1834
Polymers27,7402
Non-polymers4422
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2480 Å2
ΔGint-10 kcal/mol
Surface area12070 Å2
MethodPISA
4
C: Spike protein S1
U: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,9623
Polymers27,7402
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2050 Å2
ΔGint-6 kcal/mol
Surface area12180 Å2
MethodPISA
5
E: Spike protein S1
V: ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,9623
Polymers27,7402
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1950 Å2
ΔGint-6 kcal/mol
Surface area12130 Å2
MethodPISA
Unit cell
Length a, b, c (Å)284.920, 284.920, 156.016
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number155
Space group name H-MH32
Space group name HallR32"
Symmetry operation#1: x,y,z
#2: -y,x-y,z
#3: -x+y,-x,z
#4: x-y,-y,-z
#5: -x,-x+y,-z
#6: y,x,-z
#7: x+1/3,y+2/3,z+2/3
#8: -y+1/3,x-y+2/3,z+2/3
#9: -x+y+1/3,-x+2/3,z+2/3
#10: x-y+1/3,-y+2/3,-z+2/3
#11: -x+1/3,-x+y+2/3,-z+2/3
#12: y+1/3,x+2/3,-z+2/3
#13: x+2/3,y+1/3,z+1/3
#14: -y+2/3,x-y+1/3,z+1/3
#15: -x+y+2/3,-x+1/3,z+1/3
#16: x-y+2/3,-y+1/3,-z+1/3
#17: -x+2/3,-x+y+1/3,-z+1/3
#18: y+2/3,x+1/3,-z+1/3
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22
13
23
33
43
53

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111THRTHRPHEPHE(chain 'A' and (resid 331 or resid 333 through 339...AC333 - 33815 - 20
121VALVALARGARG(chain 'A' and (resid 331 or resid 333 through 339...AC341 - 35523 - 37
131ARGARGVALVAL(chain 'A' and (resid 331 or resid 333 through 339...AC357 - 36739 - 49
141ASNASNVALVAL(chain 'A' and (resid 331 or resid 333 through 339...AC370 - 40152 - 83
151GLYGLYGLUGLU(chain 'A' and (resid 331 or resid 333 through 339...AC404 - 40686 - 88
161GLNGLNPROPRO(chain 'A' and (resid 331 or resid 333 through 339...AC409 - 52191 - 203
171VALVALCYSCYS(chain 'A' and (resid 331 or resid 333 through 339...AC524 - 525206 - 207
181NAGNAGNAGNAG(chain 'A' and (resid 331 or resid 333 through 339...AO602
211THRTHRPHEPHE(chain 'D' and (resid 331 or resid 333 through 339...DB333 - 33815 - 20
221VALVALARGARG(chain 'D' and (resid 331 or resid 333 through 339...DB341 - 35523 - 37
231ARGARGVALVAL(chain 'D' and (resid 331 or resid 333 through 339...DB357 - 36739 - 49
241ASNASNVALVAL(chain 'D' and (resid 331 or resid 333 through 339...DB370 - 40152 - 83
251GLYGLYGLUGLU(chain 'D' and (resid 331 or resid 333 through 339...DB404 - 40686 - 88
261GLNGLNPROPRO(chain 'D' and (resid 331 or resid 333 through 339...DB409 - 52191 - 203
271VALVALCYSCYS(chain 'D' and (resid 331 or resid 333 through 339...DB524 - 525206 - 207
281NAGNAGNAGNAG(chain 'D' and (resid 331 or resid 333 through 339...DM602
112THRTHRVALVAL(chain 'B' and (resid 333 through 342 or resid 344...BA333 - 34115 - 23
122ALAALAALAALA(chain 'B' and (resid 333 through 342 or resid 344...BA34426
132PHEPHEVALVAL(chain 'B' and (resid 333 through 342 or resid 344...BA347 - 36729 - 49
142ASNASNPROPRO(chain 'B' and (resid 333 through 342 or resid 344...BA370 - 38452 - 66
152LEULEUVALVAL(chain 'B' and (resid 333 through 342 or resid 344...BA387 - 40169 - 83
162GLYGLYARGARG(chain 'B' and (resid 333 through 342 or resid 344...BA404 - 45486 - 136
172ARGARGGLUGLU(chain 'B' and (resid 333 through 342 or resid 344...BA457 - 471139 - 153
182CYSCYSGLUGLU(chain 'B' and (resid 333 through 342 or resid 344...BA480 - 484162 - 166
192CYSCYSVALVAL(chain 'B' and (resid 333 through 342 or resid 344...BA488 - 524170 - 206
212THRTHRVALVAL(chain 'E' and (resid 333 through 342 or resid 344...EE333 - 34115 - 23
222ALAALAALAALA(chain 'E' and (resid 333 through 342 or resid 344...EE34426
232PHEPHEVALVAL(chain 'E' and (resid 333 through 342 or resid 344...EE347 - 36729 - 49
242ASNASNPROPRO(chain 'E' and (resid 333 through 342 or resid 344...EE370 - 38452 - 66
252LEULEUVALVAL(chain 'E' and (resid 333 through 342 or resid 344...EE387 - 40169 - 83
262GLYGLYARGARG(chain 'E' and (resid 333 through 342 or resid 344...EE404 - 45486 - 136
272ARGARGGLUGLU(chain 'E' and (resid 333 through 342 or resid 344...EE457 - 471139 - 153
282CYSCYSGLUGLU(chain 'E' and (resid 333 through 342 or resid 344...EE480 - 484162 - 166
292CYSCYSVALVAL(chain 'E' and (resid 333 through 342 or resid 344...EE488 - 524170 - 206
113DTYDTYASNASN(chain 'R' and (resid 0 through 11 or resid 13 through 15 or resid 16))RH1 - 102 - 11
123ILEILEARGARG(chain 'R' and (resid 0 through 11 or resid 13 through 15 or resid 16))RH13 - 1414 - 15
213DTYDTYASNASN(chain 'S' and (resid 0 through 11 or resid 13 through 15 or resid 16))SF1 - 102 - 11
223ILEILEARGARG(chain 'S' and (resid 0 through 11 or resid 13 through 15 or resid 16))SF13 - 1414 - 15
313DTYDTYASNASN(chain 'T' and (resid 0 through 11 or resid 13 through 15 or resid 16))TG1 - 102 - 11
323ILEILEARGARG(chain 'T' and (resid 0 through 11 or resid 13 through 15 or resid 16))TG13 - 1414 - 15
413DTYDTYASNASN(chain 'U' and (resid 0 through 11 or resid 13 through 15 or resid 16))UI1 - 102 - 11
423ILEILEARGARG(chain 'U' and (resid 0 through 11 or resid 13 through 15 or resid 16))UI13 - 1414 - 15
513DTYDTYASNASN(chain 'V' and (resid 0 through 11 or resid 13 through 15 or resid 16))VJ1 - 102 - 11
523ILEILEARGARG(chain 'V' and (resid 0 through 11 or resid 13 through 15 or resid 16))VJ13 - 1414 - 15

NCS ensembles :
ID
1
2
3

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Components

#1: Protein
Spike protein S1 / S glycoprotein / E2 / Peplomer protein / Spike glycoprotein


Mass: 25951.219 Da / Num. of mol.: 5 / Fragment: Receptor-binding domain (RBD)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Cell line (production host): Expi293 / Production host: Homo sapiens (human) / References: UniProt: P0DTC2
#2: Protein/peptide
ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2


Mass: 1789.090 Da / Num. of mol.: 5 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: 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.: 7 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
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: 4.39 Å3/Da / Density % sol: 72 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 200 mM ammonium sulfate, 24% PEG 4000, 12% glycerol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Dec 4, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 3.96→48.85 Å / Num. obs: 21115 / % possible obs: 99.6 % / Redundancy: 19.4 % / Biso Wilson estimate: 119.87 Å2 / CC1/2: 0.996 / Net I/σ(I): 7
Reflection shellResolution: 3.96→4.28 Å / Redundancy: 19.3 % / Num. unique obs: 4246 / CC1/2: 0.959 / % possible all: 98.2

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Processing

Software
NameVersionClassification
PHENIX1.14_3260refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6M0J

6m0j


Resolution: 3.96→48.39 Å / SU ML: 0.452 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 32.4092 / Stereochemistry target values: CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2816 1059 5.05 %
Rwork0.2566 19924 -
obs0.2578 20983 99.09 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 157.54 Å2
Refinement stepCycle: LAST / Resolution: 3.96→48.39 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8596 0 98 0 8694
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00428968
X-RAY DIFFRACTIONf_angle_d0.737312207
X-RAY DIFFRACTIONf_chiral_restr0.04851288
X-RAY DIFFRACTIONf_plane_restr0.00451579
X-RAY DIFFRACTIONf_dihedral_angle_d7.74155139
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.96-4.140.34061320.32942395X-RAY DIFFRACTION96.75
4.14-4.360.32421140.28262447X-RAY DIFFRACTION98.35
4.36-4.630.2751510.24612476X-RAY DIFFRACTION99.28
4.63-4.990.27631440.24322492X-RAY DIFFRACTION99.81
4.99-5.490.27991420.25842479X-RAY DIFFRACTION99.66
5.49-6.280.27811460.26822495X-RAY DIFFRACTION99.77
6.28-7.910.27911030.25632556X-RAY DIFFRACTION99.92
7.91-48.390.26311270.23562584X-RAY DIFFRACTION99.12
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)
13.23595025674-0.0791402125113-3.603851049681.156156945151.250510225077.73118930518-0.1781452458520.3646354040330.1208499327370.00617903543396-0.01577587140650.05139436399880.122457397351-0.7952054123510.04899265134241.066220810710.20039519056-0.09737097451580.757972563015-0.0352610647410.90944825217218.6459713118-69.7151703008-67.4816766264
23.40409441709-0.1634663898241.940837044351.64950577357-0.3996924657946.84265641802-0.285212540135-0.132198526297-0.179041441452-0.0307993312982-0.05380769675570.1614285414550.547186650074-0.4819718731470.402835908551.209887123540.07904450547620.01729759206970.787055472723-0.09217260298590.96075487500918.8398964751-68.1983364048-108.280968344
31.582103346050.205175513524-1.221371662152.963795875761.469497928568.42118052459-0.2235312787950.443892941711-0.238976965489-0.5285807369080.204693931011-0.1944555969290.462586411774-0.9129888094250.2403981287991.3934080966-0.450827061329-0.02797932988911.24953484227-0.1251513809630.9335815219222.99557840023-119.456163171-78.2730964661
41.42984949689-0.476221637945.153115880262.088328001162.692158633276.345974029160.35206141226-0.1147514955140.254630938616-0.240253914769-0.376799301910.1358474062231.34452800401-0.7672915946150.2681949881261.63907344981-0.1069682588650.4640493298341.25280218425-0.1003952483161.0521560836-15.9331723758-25.4744112662-97.8218766949
53.1028044485-0.8285417134030.2699781959541.86140060322-3.32961793662.611854999350.168317588005-0.4557754132910.259746014343-0.129176370915-0.3447738041220.06984818963010.526328772859-1.086310855580.1492422389172.17911136861-0.7784775829120.1561435719871.64476749533-0.3085622361791.109234840054.72014312971-118.989988792-119.517651884
63.34399384547-3.4777439785-1.376428429553.763403741931.926789911312.2816803030.385603822122-1.64286517915-0.21100534331.18602645788-0.7622836207191.144654985051.13985235278-0.8852251767410.8773928876151.749043293280.01689020673590.01608038450871.61634429037-0.0356787231731.2949313524811.7010667084-66.9532742975-41.8305835119
76.26454960173-2.643643637291.880620593527.114083063593.575514461923.700243237750.2089465043711.766375918511.364038367510.40728813661-0.1976255632481.152889043720.196293819281.141940208380.6828235426442.468845358440.672731593906-0.1696264890321.6342841289-0.1081096702771.519455695117.1408158982-72.9648034596-134.496686168
84.445835401040.6506112041455.154781573492.70057891267-0.7645663623687.78436153169-0.460872091733-1.30707038259-1.120633809720.8843430702490.8239005811242.037621464920.769510785110.0441423770378-0.5548047183982.07311586883-0.5909714032330.125536248481.9754020194-0.03928612669621.244755107184.34360299504-114.451848377-52.1458838734
99.131540890112.60386629851-4.236389807714.8258008838-5.143786449735.83229871925-1.090200676462.08851934969-0.2839952948610.6171026536531.370102686641.87723180681.797247068640.121473977944-0.2707565293822.731150323590.344589042041-0.3410921790982.10671003541-0.1979272952831.44307225588-12.9590685268-31.5870638158-123.53794224
106.54936313597-4.58583414127-4.766936724443.199702070093.370127368873.718163801442.773070368731.801659051470.273860692165-1.45931363174-1.292907116980.739455085483-1.26770144036-1.03911336632-0.1155543832133.32002672324-0.8382263969150.2544171248312.018882652380.01067775635651.46250319622.74982566244-122.40931866-146.251459279
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain 'B' and resid 328 through 526)
2X-RAY DIFFRACTION2(chain 'D' and resid 331 through 533)
3X-RAY DIFFRACTION3(chain 'A' and resid 328 through 526)
4X-RAY DIFFRACTION4(chain 'C' and resid 331 through 532)
5X-RAY DIFFRACTION5(chain 'E' and resid 333 through 533)
6X-RAY DIFFRACTION6(chain 'S' and resid 0 through 15)
7X-RAY DIFFRACTION7(chain 'T' and resid 0 through 15)
8X-RAY DIFFRACTION8(chain 'R' and resid 0 through 15)
9X-RAY DIFFRACTION9(chain 'U' and resid 0 through 15)
10X-RAY DIFFRACTION10(chain 'V' and resid 0 through 15)

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