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- PDB-3prx: Structure of Complement C5 in Complex with CVF and SSL7 -

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Basic information

Entry
Database: PDB / ID: 3prx
TitleStructure of Complement C5 in Complex with CVF and SSL7
Components
  • Cobra venom factor
  • Complement C5
  • Superantigen-like protein 7
KeywordsIMMUNE SYSTEM/TOXIN / immune system / Complement / Staphylococcus aureus / IMMUNE SYSTEM-TOXIN complex
Function / homology
Function and homology information


Terminal pathway of complement / membrane attack complex / Activation of C3 and C5 / negative regulation of macrophage chemotaxis / complement activation / complement activation, alternative pathway / chemokine activity / endopeptidase inhibitor activity / positive regulation of vascular endothelial growth factor production / complement activation, classical pathway ...Terminal pathway of complement / membrane attack complex / Activation of C3 and C5 / negative regulation of macrophage chemotaxis / complement activation / complement activation, alternative pathway / chemokine activity / endopeptidase inhibitor activity / positive regulation of vascular endothelial growth factor production / complement activation, classical pathway / positive regulation of chemokine production / Peptide ligand-binding receptors / Regulation of Complement cascade / chemotaxis / toxin activity / G alpha (i) signalling events / killing of cells of another organism / cell surface receptor signaling pathway / G protein-coupled receptor signaling pathway / inflammatory response / signaling receptor binding / extracellular space / extracellular exosome / extracellular region / metal ion binding
Similarity search - Function
Staphylococcus aureus exotoxin / Staphylococcal superantigen-like OB-fold domain / Staphylococcal superantigen-like OB-fold domain / : / Complement component 5, CUB domain / Complement C3-like, NTR domain / : / : / Complement component 3, CUB domain, second segment / Complement component 3, CUB domain, first segment ...Staphylococcus aureus exotoxin / Staphylococcal superantigen-like OB-fold domain / Staphylococcal superantigen-like OB-fold domain / : / Complement component 5, CUB domain / Complement C3-like, NTR domain / : / : / Complement component 3, CUB domain, second segment / Complement component 3, CUB domain, first segment / Staphylococcal enterotoxin/Streptococcal pyrogenic exotoxin, conserved site / Staphyloccocal enterotoxin/Streptococcal pyrogenic exotoxin signature 2. / Superantigen, staphylococcal/streptococcal toxin, bacterial / Staphylococcal/Streptococcal toxin, beta-grasp domain / Staphylococcal/Streptococcal toxin, beta-grasp domain / Superantigen toxin, C-terminal / Alpha-2-macroglobulin, conserved site / Alpha-2-macroglobulin family thiolester region signature. / Complement C3/4/5, macroglobulin domain MG1 / Macroglobulin domain MG1 / Anaphylatoxin, complement system domain / : / Anaphylatoxin domain signature. / Alpha-macro-globulin thiol-ester bond-forming region / Anaphylatoxin, complement system / Anaphylatoxin/fibulin / Anaphylotoxin-like domain / Anaphylatoxin domain profile. / Anaphylatoxin homologous domain / Netrin C-terminal Domain / Netrin module, non-TIMP type / UNC-6/NTR/C345C module / Macroglobulin domain MG4 / Macroglobulin domain MG4 / Netrin domain / NTR domain profile. / Alpha-macroglobulin, receptor-binding / Alpha-macroglobulin, receptor-binding domain superfamily / Macroglobulin domain MG3 / : / A-macroglobulin receptor binding domain / Macroglobulin domain MG3 / A-macroglobulin receptor / Tissue inhibitor of metalloproteinases-like, OB-fold / Alpha-2-macroglobulin / Macroglobulin domain / Alpha-2-macroglobulin, bait region domain / Alpha-macroglobulin-like, TED domain / Alpha-2-macroglobulin family / MG2 domain / A-macroglobulin TED domain / Alpha-2-macroglobulin bait region domain / Alpha-2-Macroglobulin / Alpha-2-macroglobulin family / Enterotoxin / Terpenoid cyclases/protein prenyltransferase alpha-alpha toroid / Immunoglobulin-like fold
Similarity search - Domain/homology
Superantigen-like protein 7 / Complement C5 / Cobra venom factor
Similarity search - Component
Biological speciesStaphylococcus aureus (bacteria)
Homo sapiens (human)
Naja kaouthia (monocled cobra)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 4.3 Å
AuthorsLaursen, N.S. / Andersen, G.R. / Sottrup-Jensen, L. / Andersen, K.R. / Spillner, E. / Braren, I.
CitationJournal: Embo J. / Year: 2011
Title: Substrate recognition by complement convertases revealed in the C5-cobra venom factor complex.
Authors: Laursen, N.S. / Andersen, K.R. / Braren, I. / Spillner, E. / Sottrup-Jensen, L. / Andersen, G.R.
History
DepositionNov 30, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 19, 2011Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / 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_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _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_seq_id / _atom_site_anisotrop.pdbx_label_asym_id / _chem_comp.name / _chem_comp.type / _pdbx_entity_nonpoly.entity_id / _pdbx_entity_nonpoly.name / _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_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Sep 6, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Complement C5
B: Cobra venom factor
C: Complement C5
D: Cobra venom factor
X: Superantigen-like protein 7
Y: Superantigen-like protein 7
hetero molecules


Theoretical massNumber of molelcules
Total (without water)800,64612
Polymers798,5066
Non-polymers2,1406
Water00
1
A: Complement C5
B: Cobra venom factor
X: Superantigen-like protein 7
hetero molecules


Theoretical massNumber of molelcules
Total (without water)400,3236
Polymers399,2533
Non-polymers1,0703
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Complement C5
D: Cobra venom factor
Y: Superantigen-like protein 7
hetero molecules


Theoretical massNumber of molelcules
Total (without water)400,3236
Polymers399,2533
Non-polymers1,0703
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)163.650, 181.960, 392.780
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number17
Space group name H-MP2221
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22
13
23
14
24
15
25
16
26
17
27

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain A and (resid 20:398 or resid 400:545)
211chain C and (resid 20:398 or resid 400:545)
112chain A and (resid 555:1625 or resid 2003)
212chain C and (resid 555:1625 or resid 2003)
113chain A and resid 1636:1680
213chain C and resid 1636:1680
114chain B and (resid 23:1473 or resid 2001:2004)
214chain D and (resid 23:1473 or resid 2001:2004)
115chain B and resid 1474:1498
215chain D and resid 1474:1498
116chain B and resid 1531:1604
216chain D and resid 1531:1604
117chain X
217chain Y

NCS ensembles :
ID
1
2
3
4
5
6
7

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Components

#1: Protein Complement C5 / C3 and PZP-like alpha-2-macroglobulin domain-containing protein 4 / Complement C5 beta chain / ...C3 and PZP-like alpha-2-macroglobulin domain-containing protein 4 / Complement C5 beta chain / Complement C5 alpha chain / C5a anaphylatoxin / Complement C5 alpha' chain


Mass: 188512.094 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / References: UniProt: P01031
#2: Protein Cobra venom factor / CVF / Complement C3 homolog / Cobra venom factor alpha chain / Cobra venom factor gamma chain / ...CVF / Complement C3 homolog / Cobra venom factor alpha chain / Cobra venom factor gamma chain / Cobra venom factor beta chain


Mass: 184726.734 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Naja kaouthia (monocled cobra) / References: UniProt: Q91132
#3: Protein Superantigen-like protein 7


Mass: 26014.383 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: D3JIB2
#4: 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.: 4
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
#5: 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.: 2
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
Has protein modificationY

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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: 3.66 Å3/Da / Density % sol: 66.41 %
Crystal growTemperature: 292 K / Method: vapor diffusion / pH: 7.4
Details: 3 M sodium malonate, pH 7.4, VAPOR DIFFUSION, temperature 292K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.9763
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 18, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 4.3→49.214 Å / Num. obs: 77924 / % possible obs: 96.8 % / Redundancy: 5.1 % / Rsym value: 0.143 / Net I/σ(I): 11.4
Reflection shellHighest resolution: 4.3 Å / Redundancy: 5.1 % / Mean I/σ(I) obs: 3.7 / Rsym value: 0.525 / % possible all: 98.6

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: 1.6.4_486)refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 3KLS and 3HRZ

3kls

3hrz


Resolution: 4.3→49.214 Å / SU ML: 0.62 / σ(F): 1.99 / Phase error: 24.12 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2614 1816 2.33 %
Rwork0.2078 --
obs0.2091 77924 96.86 %
Solvent computationShrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 160.973 Å2 / ksol: 0.346 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-22.7926 Å20 Å2-0 Å2
2--18.0864 Å2-0 Å2
3----40.879 Å2
Refinement stepCycle: LAST / Resolution: 4.3→49.214 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms48096 0 140 0 48236
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01251346
X-RAY DIFFRACTIONf_angle_d1.58466792
X-RAY DIFFRACTIONf_dihedral_angle_d26.29930370
X-RAY DIFFRACTIONf_chiral_restr0.0987642
X-RAY DIFFRACTIONf_plane_restr0.0078528
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A4205X-RAY DIFFRACTIONPOSITIONAL
12C4205X-RAY DIFFRACTIONPOSITIONAL0.059
21A8177X-RAY DIFFRACTIONPOSITIONAL
22C8177X-RAY DIFFRACTIONPOSITIONAL0.104
31A335X-RAY DIFFRACTIONPOSITIONAL
32C335X-RAY DIFFRACTIONPOSITIONAL0.048
41B8319X-RAY DIFFRACTIONPOSITIONAL
42D8319X-RAY DIFFRACTIONPOSITIONAL0.045
51B173X-RAY DIFFRACTIONPOSITIONAL
52D173X-RAY DIFFRACTIONPOSITIONAL0.047
61B604X-RAY DIFFRACTIONPOSITIONAL
62D604X-RAY DIFFRACTIONPOSITIONAL0.048
71X1539X-RAY DIFFRACTIONPOSITIONAL
72Y1539X-RAY DIFFRACTIONPOSITIONAL0.045
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
4.3-4.41620.34571390.28825873X-RAY DIFFRACTION99
4.4162-4.54610.27171380.25285886X-RAY DIFFRACTION98
4.5461-4.69270.27161360.22385861X-RAY DIFFRACTION98
4.6927-4.86030.26011400.2025864X-RAY DIFFRACTION98
4.8603-5.05470.24691420.1955877X-RAY DIFFRACTION98
5.0547-5.28450.26371410.19185885X-RAY DIFFRACTION98
5.2845-5.56270.26951410.19545866X-RAY DIFFRACTION98
5.5627-5.91070.26341400.2225867X-RAY DIFFRACTION98
5.9107-6.36620.30491400.22835868X-RAY DIFFRACTION97
6.3662-7.00520.29021420.22855873X-RAY DIFFRACTION97
7.0052-8.01510.2611410.18295806X-RAY DIFFRACTION96
8.0151-10.08390.17641350.14945809X-RAY DIFFRACTION94
10.0839-49.21740.2711410.21985773X-RAY DIFFRACTION91
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)
12.5964-0.98950.39890.6440.10131.1682-0.20780.3338-0.1801-0.0664-0.05950.0932-0.7595-0.09250.22061.49540.7623-0.11021.6374-0.17261.13540.514349.4079-17.3478
21.18780.0817-0.8763-1.0137-0.45541.1036-0.7068-0.0663-0.0384-0.34830.3754-0.1765-0.25540.02990.37511.17310.2905-0.27170.4819-0.11411.00248.890854.6355-54.9777
31.13330.5019-0.24810.95031.81932.05540.26670.192-0.06470.0877-0.1506-0.48160.03950.16270.02361.5532-0.1251-0.19221.56880.23641.70941.1246.8263-60.6407
40.79330.8123-0.99171.614-0.83271.1563-0.3001-0.05050.60380.2287-0.1213-0.2845-0.48060.05310.34311.4273-0.0235-0.3911.12330.00851.385437.923538.9526-26.7459
51.01660.27090.60982.5248-0.01440.364-0.1658-0.1419-0.02350.14990.1803-0.0744-0.3608-0.2858-0.05491.43140.3369-0.09431.7250.00081.260217.368732.8677-17.3205
6-0.118-0.0706-0.01212.6079-2.46322.7885-0.3376-0.05870.1788-0.32670.1256-0.03810.4047-0.1840.14760.78560.0195-0.16870.8773-0.20120.88639.799331.7922-63.5881
75.553-0.60280.73660.8341-0.81541.867-0.17720.30680.31820.4773-0.20780.5302-0.28130.02940.37020.7773-0.064-0.07790.63560.03590.934721.683141.6537-89.2428
81.17611.0305-0.7822-0.1464-0.01791.24940.1149-0.03840.3336-0.22390.36410.8103-0.23490.0171-0.41211.70950.3449-0.18231.03710.07851.67762.299274.7139-63.4598
90.43-1.71811.81145.1914-1.10452.4832-0.07360.1779-0.08940.511-0.28390.23550.16760.7830.36041.411-0.0029-0.00541.56170.14681.321342.458750.1426-89.1353
103.74830.9731.36692.62052.49441.38260.05970.13730.13170.6213-0.0985-0.15270.2455-0.01950.01711.3101-0.2496-0.13991.01750.23381.22788.979656.8622-114.9019
11-0.3216-2.1366-1.4218-0.4363-1.60086.9853-0.08030.07640.037-0.2397-0.6803-0.1251-1.84790.08710.63481.70060.0875-0.13261.3552-0.29481.332817.802147.7073-29.602
120.6481-1.6741-0.05081.47550.17791.0433-0.4956-0.0397-0.66070.16190.13620.6073-0.24290.10920.18761.68910.40730.42551.13980.21161.3522130.7055-77.0825-80.5371
131.7986-1.47040.22091.33530.25072.36050.56040.22850.6741-0.1052-0.5775-0.28080.24370.28340.0581.08320.16740.11041.16990.34971.3267132.3087-75.5059-41.705
140.67842.712-0.56313.6343-0.29282.8561-0.19790.22180.57460.39740.2320.22970.05370.3002-0.03981.030.0115-0.24561.09080.16481.5686125.0315-44.3805-31.2576
150.53630.15060.33180.55380.15342.33640.4139-0.10650.5816-0.04390.0942-1.0112-0.1670.5952-0.41570.9437-0.15890.09571.19550.3581.63120.6172-41.3483-65.7884
162.3133-1.1275-0.13312.77-3.04253.0549-0.1005-0.18070.1616-0.54320.2445-0.57240.3628-0.4221-0.08331.177-0.04350.07481.08340.11411.1948114.826-59.6535-79.1939
170.1463-0.7008-0.11652.9818-0.25711.2953-0.00860.04460.0536-0.1092-0.3942-0.38580.15760.0290.24050.938-0.13030.06830.90440.14231.1172108.7422-74.9455-35.2907
181.98221.12780.19122.1050.82111.2884-0.26550.0501-0.44060.2867-0.18170.04650.02240.0330.32530.97070.0681-0.03520.88690.09731.0939116.2884-68.1247-7.1265
191.6429-0.97970.43461.129-0.470.99270.4536-0.3268-0.6902-0.3218-0.231-0.10830.0569-0.001-0.27411.15310.2729-0.00721.22590.12991.5459151.1847-84.439-32.6333
202.5097-0.69460.4852-0.3885-0.34470.7902-0.39010.0815-0.10950.26730.194-0.195-0.31410.05560.21051.30.074-0.13431.06380.09621.3955125.4203-48.0835-2.7832
215.06231.3063-1.98654.0797-1.39821.52580.0329-0.1321-0.11230.8339-0.26290.0317-0.1477-0.01180.14811.2744-0.1143-0.06590.98950.00831.0693131.4673-84.807318.3571
220.1773-0.1169-1.5139-0.4626-0.50014.9103-0.5677-0.3478-0.24890.0412-0.09680.083-0.01411.06640.48981.1520.11370.20361.33380.09981.2128128.3309-62.0756-65.6798
230.0252-0.2041-1.76712.7007-0.81782.57290.0253-0.17950.0227-0.1006-0.0686-0.1380.1943-0.11280.02050.83750.1462-0.13841.1104-0.00960.888252.9726-0.4484-17.5062
241.50612.99361.45971.627-0.27863.1089-0.8182-0.07770.5061-0.04780.27530.3969-0.05740.03370.42810.82450.1643-0.06360.7458-0.19351.007839.2785-9.1028-52.0338
250.71942.4581-2.1120.3419-0.70282.3466-0.39780.1728-0.5327-0.001-0.407-0.4021-0.0734-1.03080.60431.07410.0982-0.23541.6527-0.05321.47982.5304-6.0247-55.7568
26-0.5908-1.0248-0.34891.3412-0.03811.64250.02670.3801-0.2832-0.0302-0.35290.5956-0.0407-0.61510.26570.9991-0.0811-0.0771.5904-0.07961.405612.981910.0384-22.8144
27-1.3908-0.5576-0.15971.3733-1.26722.1158-0.4394-0.1751-0.34480.0607-0.0349-0.8072-0.04490.03910.39050.5840.0962-0.06890.8453-0.04520.955437.027516.9329-18.3938
281.09151.22340.3623-0.975-0.61130.5897-0.11790.07090.71410.9181-0.21620.0957-0.6305-0.02670.39991.0801-0.0974-0.36960.36160.17571.11136.13239.6485-60.5199
291.74650.28710.18781.33930.26920.25520.73150.9265-0.04840.0004-0.108-0.6495-0.0467-0.2194-0.52920.38090.2832-0.0130.8493-0.04360.803620.86418.0102-89.6477
302.1592-2.21520.62851.73-0.4362.45010.1033-0.96010.2042-0.1037-0.2577-0.11830.23740.01240.08630.9974-0.035-0.00411.2862-0.12510.997151.7216-21.2159-96.4636
311.92580.2523-1.61494.19470.66231.14960.19280.32370.1077-0.0208-0.36560.5354-0.012-0.10450.14540.61290.087-0.07080.7714-0.05160.726742.7194-37.19-74.1217
320.7458-0.767-0.3012.5379-1.09662.352-0.304-0.5193-0.1314-0.07530.53620.16670.0259-0.7432-0.2060.54990.0931-0.04391.054-0.26591.061317.3327-26.1785-87.3589
332.42311.3485-1.30691.42181.182.2984-00.3103-0.6279-0.1686-0.20580.0171-0.3442-0.3050.12590.71390.1794-0.00321.70670.05070.934526.8692-12.0117-124.8944
34-0.13860.27970.22951.07620.59540.6074-0.00510.80090.33050.13820.2249-0.66160.1603-0.3763-0.33011.10770.13660.29331.5075-0.15151.31251.5003-29.7204-64.7421
350.29852.52262.43490.5014-0.14123.48480.07960.44520.13470.0771-0.61160.30940.8410.50120.46850.99210.13570.14261.2556-0.19991.196932.56491.1504-29.8443
363.80510.4443-1.7575-0.0791-0.96971.65430.05820.02620.2712-0.02770.363-0.00140.6062-0.5059-0.35940.76310.13810.06620.93730.21950.616283.6578-22.2517-74.6034
371.31892.57212.3831.2568-1.59172.05710.15150.28360.1745-0.0401-0.3231-0.0762-0.0536-0.28870.12910.73020.15890.13190.927801.153770.6025-41.9028-44.6444
380.91451.78240.1405-0.71291.42112.9192-0.1560.0245-0.01750.2812-0.2580.2582-0.2772-0.04010.39311.42220.14330.11811.05690.14511.654471.4523-78.8023-48.2815
391.9549-1.82820.53380.4155-1.080.9065-0.0573-0.2605-0.13680.0312-0.38540.3558-0.03930.53060.3491.2741-0.07870.06491.3816-0.09341.37991.5254-63.1328-76.64
401.54860.33020.1480.00990.31262.7084-0.1411-0.08560.07-0.2116-0.22050.1652-0.2930.07890.29650.8641-0.0015-0.05940.65-0.00561.00499.9635-39.2201-75.3492
410.09731.9918-0.73852.5096-0.55781.9587-0.1994-0.0144-0.56150.0554-0.0639-0.7127-0.00890.38540.27920.5496-0.0093-0.13881.32460.33290.907987.9896-47.5355-35.3399
421.3995-0.10040.1549-0.58910.52560.23520.16590.10650.07510.24860.2421-0.0504-0.2327-0.0036-0.32160.6291-0.01310.2110.40680.17850.805482.3687-67.7993-10.0534
431.243-0.3647-2.02743.1152-0.0226-0.901-0.3736-0.7376-0.007-0.44520.18980.07920.00580.40120.05011.09440.00690.01691.217-0.02830.934453.6592-37.1127-0.7649
445.2369-0.0357-0.60262.15942.08862.194-0.23940.2156-0.54930.19990.1282-0.01430.15990.17250.10020.62540.02320.05390.62340.05920.67340.1205-40.9047-25.9955
451.93-0.95061.16760.3422-2.74942.69460.261-0.0656-0.4949-0.2929-0.10560.38380.8864-0.1299-0.04831.1532-0.00670.29250.8114-0.00341.393948.5833-68.8911-16.701
461.91680.6029-1.9153.3667-3.23811.70740.0328-0.5583-0.13920.9639-0.12130.2752-1.06310.66440.07742.0365-0.05050.0461.52830.05081.372858.3632-67.128823.1659
470.4674-0.3047-0.41431.95290.48630.70920.0997-0.07380.56-0.22080.4464-0.32670.1705-0.0959-0.37041.4308-0.06050.08651.3487-0.24591.645147.1901-80.0471-42.154
48-1.95282.97121.00550.4732-4.12128.5416-1.25660.36540.03070.19460.1121-0.637-0.5095-2.59530.91720.3897-0.0401-0.02671.1027-0.05910.908283.04-44.8769-66.8824
493.87560.5661.41930.87960.462-0.2696-0.29862.6299-0.49120.15220.29380.1478-0.0778-0.4538-0.02521.7523-0.26460.47852.74320.26051.947875.504625.1934-43.9955
500.7554-0.83021.45850.98870.60383.5795-0.4815-0.08130.8082-0.18670.13410.15820.03870.99870.22620.7673-0.1227-0.04031.53070.16311.331362.991218.7416-29.291
512.0195-0.3845-1.33350.50331.02773.20750.0906-0.52160.48340.3058-0.5508-0.17690.8115-0.59530.30661.3268-0.04290.09351.6191-0.35791.2245107.394-6.9421-41.8957
520.6783-0.63970.00422.0049-1.35491.26670.3122-0.09-0.02090.1556-0.22120.14290.15720.0318-0.04690.9939-0.2375-0.02110.90730.01511.1576101.8273-16.0857-59.2296
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1RESID 23:125 AND CHAIN B
2X-RAY DIFFRACTION2(RESID 126:220 OR RESID 2001:2002) AND CHAIN B
3X-RAY DIFFRACTION3RESID 221:340 AND CHAIN B
4X-RAY DIFFRACTION4RESID 341:437 AND CHAIN B
5X-RAY DIFFRACTION5RESID 438:542 AND CHAIN B
6X-RAY DIFFRACTION6(RESID 543:582 OR RESID 733:812) AND CHAIN B
7X-RAY DIFFRACTION7RESID 813:917 AND CHAIN B
8X-RAY DIFFRACTION8(RESID 918:969 OR RESID 1270:1333) AND CHAIN B
9X-RAY DIFFRACTION9(RESID 1334:1473 OR RESID 2003:2004) AND CHAIN B
10X-RAY DIFFRACTION10RESID 1474:1642 AND CHAIN B
11X-RAY DIFFRACTION11RESID 583:649 AND CHAIN B
12X-RAY DIFFRACTION12RESID 23:125 AND CHAIN D
13X-RAY DIFFRACTION13(RESID 126:220 OR RESID 2001:2002) AND CHAIN D
14X-RAY DIFFRACTION14RESID 221:340 AND CHAIN D
15X-RAY DIFFRACTION15RESID 341:437 AND CHAIN D
16X-RAY DIFFRACTION16RESID 438:542 AND CHAIN D
17X-RAY DIFFRACTION17(RESID 543:582 OR RESID 733:812) AND CHAIN D
18X-RAY DIFFRACTION18RESID 813:917 AND CHAIN D
19X-RAY DIFFRACTION19(RESID 918:969 OR RESID 1270:1333) AND CHAIN D
20X-RAY DIFFRACTION20(RESID 1334:1473 OR RESID 2003:2004) AND CHAIN D
21X-RAY DIFFRACTION21RESID 1474:1642 AND CHAIN D
22X-RAY DIFFRACTION22RESID 583:649 AND CHAIN D
23X-RAY DIFFRACTION23RESID 19:120 AND CHAIN A
24X-RAY DIFFRACTION24RESID 121:224 AND CHAIN A
25X-RAY DIFFRACTION25RESID 225:349 AND CHAIN A
26X-RAY DIFFRACTION26RESID 350:460 AND CHAIN A
27X-RAY DIFFRACTION27RESID 461:566 AND CHAIN A
28X-RAY DIFFRACTION28(RESID 567:606 OR RESID 760:821) AND CHAIN A
29X-RAY DIFFRACTION29(RESID 822:930 OR RESID 2003) AND CHAIN A
30X-RAY DIFFRACTION30(RESID 931:983 OR RESID 1305:1367) AND CHAIN A
31X-RAY DIFFRACTION31RESID 984:1304 AND CHAIN A
32X-RAY DIFFRACTION32RESID 1368:1514 AND CHAIN A
33X-RAY DIFFRACTION33RESID 1525:1676 AND CHAIN A
34X-RAY DIFFRACTION34(RESID 676:759 ) AND CHAIN A
35X-RAY DIFFRACTION35RESID 607:673 AND CHAIN A
36X-RAY DIFFRACTION36RESID 19:120 AND CHAIN C
37X-RAY DIFFRACTION37RESID 121:224 AND CHAIN C
38X-RAY DIFFRACTION38RESID 225:349 AND CHAIN C
39X-RAY DIFFRACTION39RESID 350:460 AND CHAIN C
40X-RAY DIFFRACTION40RESID 461:566 AND CHAIN C
41X-RAY DIFFRACTION41(RESID 567:606 OR RESID 760:821) AND CHAIN C
42X-RAY DIFFRACTION42(RESID 822:930 OR RESID 2003) AND CHAIN C
43X-RAY DIFFRACTION43(RESID 931:983 OR RESID 1305:1367) AND CHAIN C
44X-RAY DIFFRACTION44RESID 984:1304 AND CHAIN C
45X-RAY DIFFRACTION45RESID 1368:1514 AND CHAIN C
46X-RAY DIFFRACTION46RESID 1525:1676 AND CHAIN C
47X-RAY DIFFRACTION47(RESID 676:759 ) AND CHAIN C
48X-RAY DIFFRACTION48RESID 607:673 AND CHAIN C
49X-RAY DIFFRACTION49RESID 40:130 AND CHAIN X
50X-RAY DIFFRACTION50RESID 131:231 AND CHAIN X
51X-RAY DIFFRACTION51RESID 40:130 AND CHAIN Y
52X-RAY DIFFRACTION52RESID 131:231 AND CHAIN Y

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