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- PDB-4p1b: CRYSTAL STRUCTURE OF THE TOLUENE 4-MONOOXYGENASE HYDROXYLASE-FERR... -

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Basic information

Entry
Database: PDB / ID: 4p1b
TitleCRYSTAL STRUCTURE OF THE TOLUENE 4-MONOOXYGENASE HYDROXYLASE-FERREDOXIN C7S E16C C84A C85A VARIANT ELECTRON-TRANSFER COMPLEX
Components
  • (Toluene-4-monooxygenase system protein ...) x 3
  • Toluene-4-monooxygenase system ferredoxin subunit
KeywordsOXIDOREDUCTASE / ELECTRON-TRANSFER COMPLEX / DIIRON ENZYME COMPLEX / IRON-SULFUR / REDUCTION / HYDROXYLASE FERREDOXIN / OXYGENASE
Function / homology
Function and homology information


toluene 4-monooxygenase / toluene 4-monooxygenase activity / toluene catabolic process / 2 iron, 2 sulfur cluster binding / metal ion binding
Similarity search - Function
TmoB-like / Toluene-4-monooxygenase system B / TmoB-like superfamily / Toluene-4-monooxygenase system protein B (TmoB) / Methane/phenol monooxygenase, hydroxylase component / Propane/methane/phenol/toluene hydroxylase / Methane/Phenol/Alkene Hydroxylase / Rieske Iron-sulfur Protein / Rieske [2Fe-2S] iron-sulphur domain / Ribonucleotide Reductase, subunit A ...TmoB-like / Toluene-4-monooxygenase system B / TmoB-like superfamily / Toluene-4-monooxygenase system protein B (TmoB) / Methane/phenol monooxygenase, hydroxylase component / Propane/methane/phenol/toluene hydroxylase / Methane/Phenol/Alkene Hydroxylase / Rieske Iron-sulfur Protein / Rieske [2Fe-2S] iron-sulphur domain / Ribonucleotide Reductase, subunit A / Ribonucleotide Reductase, subunit A / 3-layer Sandwich / Ribonucleotide reductase-like / Rieske [2Fe-2S] domain / Rieske [2Fe-2S] iron-sulphur domain / Rieske [2Fe-2S] iron-sulfur domain profile. / Rieske [2Fe-2S] iron-sulphur domain superfamily / Ferritin-like superfamily / Ubiquitin-like (UB roll) / Roll / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / : / FE2/S2 (INORGANIC) CLUSTER / DI(HYDROXYETHYL)ETHER / Toluene-4-monooxygenase system, hydroxylase component subunit alpha / Toluene-4-monooxygenase system, hydroxylase component subunit gamma / Toluene-4-monooxygenase system, ferredoxin component / Toluene-4-monooxygenase system, hydroxylase component subunit beta
Similarity search - Component
Biological speciesPseudomonas mendocina (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.05 Å
AuthorsAcheson, J.F. / Fox, B.G.
Funding support United States, 2items
OrganizationGrant numberCountry
National Science Foundation (NSF, United States)MCB-0843239 United States
Department of Energy (DOE, United States)W-31-109-ENG-38 United States
CitationJournal: Nat Commun / Year: 2014
Title: Structural basis for biomolecular recognition in overlapping binding sites in a diiron enzyme system.
Authors: Acheson, J.F. / Bailey, L.J. / Elsen, N.L. / Fox, B.G.
History
DepositionFeb 25, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 1, 2014Provider: repository / Type: Initial release
Revision 1.1Oct 8, 2014Group: Database references / Derived calculations
Revision 1.2Sep 6, 2017Group: Author supporting evidence / Derived calculations ...Author supporting evidence / Derived calculations / Other / Refinement description / Source and taxonomy
Category: entity_src_gen / pdbx_audit_support ...entity_src_gen / pdbx_audit_support / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list / software
Item: _entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization ..._entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.type / _pdbx_struct_assembly_prop.value / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3Nov 22, 2017Group: Database references / Category: pdbx_database_related / Item: _pdbx_database_related.db_id
Revision 1.4Nov 27, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / diffrn_radiation_wavelength / pdbx_initial_refinement_model / pdbx_struct_conn_angle / refine_hist / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_alt_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Toluene-4-monooxygenase system protein A
B: Toluene-4-monooxygenase system protein E
C: Toluene-4-monooxygenase system protein B
D: Toluene-4-monooxygenase system protein A
E: Toluene-4-monooxygenase system protein E
F: Toluene-4-monooxygenase system protein B
H: Toluene-4-monooxygenase system ferredoxin subunit
I: Toluene-4-monooxygenase system ferredoxin subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)230,03823
Polymers228,9218
Non-polymers1,11715
Water34,5351917
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area32040 Å2
ΔGint-266 kcal/mol
Surface area65690 Å2
MethodPISA
Unit cell
Length a, b, c (Å)128.367, 128.367, 284.460
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number154
Space group name H-MP3221
Components on special symmetry positions
IDModelComponents
11H-335-

HOH

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Components

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Toluene-4-monooxygenase system protein ... , 3 types, 6 molecules ADBECF

#1: Protein Toluene-4-monooxygenase system protein A / Toluene-4-monooxygenase hydroxylase subunit / T4moH


Mass: 57089.910 Da / Num. of mol.: 2 / Mutation: Stop 492
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Gene: tmoA / Plasmid: PVP58KABE3 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21
References: UniProt: Q00456, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With NADH or NADPH as one donor, and incorporation of one atom of oxygen into the other donor
#2: Protein Toluene-4-monooxygenase system protein E / T4moE


Mass: 35930.363 Da / Num. of mol.: 2 / Mutation: Stop 307
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Gene: tmoE / Plasmid: PVP58KABE3 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21
References: UniProt: Q00460, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With NADH or NADPH as one donor, and incorporation of one atom of oxygen into the other donor
#3: Protein Toluene-4-monooxygenase system protein B / T4moB


Mass: 9340.679 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Gene: tmoB / Plasmid: PVP58KABE3 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21
References: UniProt: Q00457, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With NADH or NADPH as one donor, and incorporation of one atom of oxygen into the other donor

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Protein , 1 types, 2 molecules HI

#4: Protein Toluene-4-monooxygenase system ferredoxin subunit / Toluene-4-monooxygenase system protein C / T4moC


Mass: 12099.334 Da / Num. of mol.: 2 / Mutation: C7S, E16C, C84A,C85A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Gene: tmoC / Plasmid: PVP58KABE3 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q00458

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Non-polymers , 6 types, 1932 molecules

#5: Chemical
ChemComp-FE / FE (III) ION


Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#6: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C2H3O2
#7: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#8: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H10O3
#9: Chemical ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER


Mass: 175.820 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe2S2
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1917 / Source method: isolated from a natural source / Formula: H2O

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Details

Sequence detailsW336 AND Y227 ARE THE RESIDUES IN STRUCTURE. THERE MAY BE ERRORS IN THE ORIGINAL SEQUENCING OF THE ...W336 AND Y227 ARE THE RESIDUES IN STRUCTURE. THERE MAY BE ERRORS IN THE ORIGINAL SEQUENCING OF THE GENE, AS THESE RESIDUES SEEM STRUCTURALLY SOUND AND GREATLY DIFFER FOR THE UNIPROT RESIDUES.

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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: 2.96 Å3/Da / Density % sol: 58.38 % / Description: Dark Brown Clusters
Crystal growTemperature: 292 K / Method: vapor diffusion, hanging drop / pH: 6
Details: 100 MM BIS-TRIS, 24% PEG 3350, 5% JEFFAMINE 200 MM AMMONIUM ACETATE, 10 MM MGCL2, PH 6.0, VAPOR DIFFUSION

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.97857 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 22, 2011
RadiationMonochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97857 Å / Relative weight: 1
ReflectionResolution: 1.98→50 Å / Num. obs: 188039 / % possible obs: 99.6 % / Observed criterion σ(I): 1.36 / Redundancy: 8.4 % / Rsym value: 0.118 / Net I/σ(I): 6.6
Reflection shellResolution: 1.98→2.01 Å / Redundancy: 7.3 % / % possible all: 91.2

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHENIX(PHENIX.REFINE: DEV_1186)refinement
MOLREPphasing
DENZOdata reduction
SCALEPACKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3GHG

3ghg


Resolution: 2.05→47.95 Å / SU ML: 0.15 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 16.08 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.177 8568 5.03 %Random selection
Rwork0.146 ---
obs0.148 161800 100 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 29.87 Å2
Refinement stepCycle: LAST / Resolution: 2.05→47.95 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16120 0 48 1917 18085
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00816815
X-RAY DIFFRACTIONf_angle_d0.85922859
X-RAY DIFFRACTIONf_dihedral_angle_d13.4016107
X-RAY DIFFRACTIONf_chiral_restr0.062332
X-RAY DIFFRACTIONf_plane_restr0.0032974
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.05-2.07330.25472980.20635379X-RAY DIFFRACTION100
2.0733-2.09770.23253170.19515287X-RAY DIFFRACTION100
2.0977-2.12330.24522810.18555320X-RAY DIFFRACTION100
2.1233-2.15010.22522820.17675340X-RAY DIFFRACTION100
2.1501-2.17840.22563220.17615315X-RAY DIFFRACTION100
2.1784-2.20830.21622810.16815313X-RAY DIFFRACTION100
2.2083-2.23980.22552650.16615346X-RAY DIFFRACTION100
2.2398-2.27330.20543040.16335338X-RAY DIFFRACTION100
2.2733-2.30880.19062990.1575316X-RAY DIFFRACTION100
2.3088-2.34660.18862850.15145373X-RAY DIFFRACTION100
2.3466-2.38710.16552610.1515340X-RAY DIFFRACTION100
2.3871-2.43050.20493080.15065351X-RAY DIFFRACTION100
2.4305-2.47730.17362790.15135370X-RAY DIFFRACTION100
2.4773-2.52780.1772570.14815358X-RAY DIFFRACTION100
2.5278-2.58280.20282570.14625417X-RAY DIFFRACTION100
2.5828-2.64290.17762750.155325X-RAY DIFFRACTION100
2.6429-2.70890.20452820.14515407X-RAY DIFFRACTION100
2.7089-2.78220.17612820.14335387X-RAY DIFFRACTION100
2.7822-2.8640.20182850.15725357X-RAY DIFFRACTION100
2.864-2.95650.21222900.15715377X-RAY DIFFRACTION100
2.9565-3.06210.1832750.15325421X-RAY DIFFRACTION100
3.0621-3.18470.18322970.15175383X-RAY DIFFRACTION100
3.1847-3.32960.17212690.14765406X-RAY DIFFRACTION100
3.3296-3.50510.16222770.14445429X-RAY DIFFRACTION100
3.5051-3.72460.16773100.13975398X-RAY DIFFRACTION100
3.7246-4.01210.15062950.1255446X-RAY DIFFRACTION100
4.0121-4.41560.12642690.11495475X-RAY DIFFRACTION100
4.4156-5.05390.1393090.11365456X-RAY DIFFRACTION100
5.0539-6.3650.15362620.14245588X-RAY DIFFRACTION100
6.365-47.96570.16392950.15015773X-RAY DIFFRACTION100
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)
10.9011-0.0114-0.19650.33320.04570.5464-0.0180.04720.04920.00890.0861-0.228-0.16540.2135-0.02580.1725-0.07990.00810.21-0.03590.2619-29.044532.955418.0938
21.3158-1.4316-1.73069.05088.39897.93330.1035-0.3441-0.01671.0265-0.31070.66790.9588-0.61510.21190.279-0.12440.03140.3469-0.02350.3824-63.490211.189312.2334
31.2160.3716-0.10390.68230.15550.5958-0.05220.0695-0.0215-0.02780.0465-0.0855-0.0120.10430.01450.1232-0.03330.01440.1263-0.01990.1494-39.27519.385412.4038
42.58072.2926-0.25863.2878-0.40860.8481-0.00210.0895-0.0244-0.09670.0501-0.13640.01530.0406-0.04830.1198-0.02030.01870.1684-0.05010.1593-38.310410.45686.3349
53.08340.7129-0.70280.7985-0.17780.6556-0.03370.10870.1021-0.12270.0414-0.0601-0.19550.12810.00850.1837-0.05510.01990.1643-0.00110.1577-42.127527.40415.5324
63.58541.99180.44451.93420.2860.5857-0.09270.12240.1428-0.40680.0935-0.0105-0.13850.10930.06910.2326-0.07980.0620.234-0.01960.1315-41.542822.1481-7.1848
71.00420.23630.17740.95710.16060.8625-0.09490.2913-0.0346-0.32960.13370.004-0.05050.0246-0.04080.2818-0.07690.03520.2687-0.03570.14-45.745911.7919-13.563
80.82210.29880.01780.7708-0.53710.9992-0.03440.3594-0.1186-0.32070.0181-0.29190.09020.37990.02440.2705-0.06230.13780.4064-0.13010.3511-25.98698.0486-11.0327
94.0002-3.1369-4.18893.29972.6284.9742-0.17330.0503-0.3377-0.1040.065-0.14440.36990.03460.19240.2375-0.02310.02470.1526-0.05210.2575-39.9093-7.14140.9578
101.81.31031.88152.75032.11158.37060.0742-0.0479-0.4315-0.24080.19140.67890.3544-0.8609-0.18190.2465-0.1158-0.02150.2624-0.03760.2866-60.34142.3273-8.3595
111.56290.82651.86165.03861.79232.36650.1233-0.1294-0.26270.1173-0.0222-0.03250.4468-0.2584-0.04920.1766-0.08180.02530.1744-0.03270.2089-49.7181-3.360114.5136
126.3583-2.3635-1.19074.08833.79833.7611-0.1139-0.0327-0.10680.4422-0.0107-0.77670.11180.57940.00530.2784-0.00810.05910.23130.0450.3083-48.7452-2.259726.0617
130.70570.48060.12210.88010.05160.64070.02430.0381-0.13470.0740.0191-0.1730.06640.1181-0.03770.1252-0.0167-0.02140.1618-0.01660.1975-32.482715.022522.3031
143.80091.82253.46284.19981.69323.6722-0.0627-0.68260.64110.1748-0.10990.149-0.5843-0.04270.14710.5146-0.1279-0.010.3666-0.14010.3427-30.932849.319444.4594
150.75540.20180.09091.12960.2110.6350.0116-0.10080.07570.21140.0191-0.1969-0.12110.2419-0.0680.1741-0.0859-0.04080.235-0.04470.2324-26.115831.804829.4726
160.6380.27190.56140.66590.06030.89850.0172-0.14290.3510.08090.0839-0.4652-0.36550.4232-0.05320.2951-0.1703-0.03530.3178-0.03740.4819-17.05144.786229.4235
171.15711.14820.37431.19030.4360.61680.0009-0.05990.01030.22430.1123-0.3598-0.00770.2947-0.02150.1669-0.0376-0.07710.3228-0.05170.4048-15.496423.355429.2434
180.72460.0438-0.02051.99660.83211.51270.0232-0.1984-0.02940.41930.0288-0.29270.03430.2185-0.11690.231-0.0545-0.09640.2629-0.00220.2334-26.378121.780639.1956
195.12425.45821.65666.52553.08252.98920.0961-0.7289-0.37320.7764-0.1978-0.63940.23920.26690.00620.21550.0647-0.14380.3721-0.02810.4943-12.233813.135534.0668
205.984-0.00030.68362.1676-1.76643.1311-0.0511-0.40230.03820.59650.1738-0.3958-0.29390.51670.06610.2869-0.1019-0.17350.489-0.0830.4336-11.666930.427340.2664
210.95640.4782-0.33130.39460.3761.96350.01330.3974-0.3122-0.40150.1976-0.27790.36260.3568-0.06780.4273-0.08420.14230.4204-0.17780.277-35.5604-2.4579-20.7155
220.72980.35371.25483.3567-0.1094.7889-0.04170.3512-0.4005-0.16340.0773-0.70340.62260.3076-0.06090.3366-0.08680.13040.2906-0.17040.3881-32.6038-7.7157-18.6132
231.431-2.4335-1.06994.73723.29184.41670.03980.1021-0.0779-0.1495-0.0104-0.00020.13860.1462-0.12830.6307-0.10230.2130.5597-0.3820.5331-32.5052-11.9796-27.811
241.3332-0.85680.16711.1731-0.59660.50140.14050.1987-0.2451-0.04030.00510.05270.02440.07220.04860.3706-0.080.03640.3586-0.18310.2793-42.9539-7.6982-21.5864
252.3803-0.87540.51181.4449-0.31992.59550.35660.4391-0.3895-0.6515-0.20080.15550.3602-0.0717-0.24290.5623-0.18540.03740.5475-0.22640.2164-47.3654-2.7691-28.6996
260.4540.0028-0.47570.228-0.10050.5399-0.03310.13-0.0161-0.19350.0433-0.0672-0.02870.1225-0.13660.5359-0.09990.11650.6376-0.25020.3275-35.0666-3.5579-31.8335
276.2255-2.2409-1.43179.7632-3.19069.66170.31450.78150.1563-0.4547-0.1676-0.51120.00370.1158-0.07830.5726-0.12170.18830.5757-0.14240.4152-28.89415.0049-28.0664
280.0101-0.0292-0.00990.080.1060.58290.04890.0924-0.0045-0.1167-0.0182-0.0844-0.03920.04770.01030.55370.02660.34160.8148-0.37540.4508-27.1491-8.0321-31.8603
290.2416-0.5617-0.85971.87023.33766.2395-0.03140.19410.0856-0.3283-0.044-0.28910.18610.2056-0.01190.44080.0070.20240.6853-0.24680.4827-22.8966-4.8801-21.374
302.2638-1.0807-0.49162.42691.21245.52260.06120.4158-0.0197-0.3963-0.0528-0.05160.0336-0.18850.09140.5207-0.11520.20.5339-0.18150.2619-34.023-0.8967-27.7566
310.9758-0.1344-0.14860.5175-0.16890.791-0.072-0.32030.02970.22550.0375-0.0101-0.0532-0.11710.01790.20180.0179-0.00870.2256-0.02540.1336-67.096931.016848.5991
325.66725.11174.18295.14873.02917.22430.1161.53630.3317-0.7990.0506-0.8652-0.34980.5180.0320.4502-0.00780.00720.48340.01030.3685-66.449828.17678.4287
331.1978-0.06640.65250.4890.07820.6196-0.0261-0.01290.07940.03970.0293-0.0075-0.1352-0.0777-0.00770.1250.0120.02130.1262-0.00380.1387-74.250332.880231.1843
340.7560.05410.58471.5965-1.59923.0737-0.0226-0.0830.05320.06320.06570.1029-0.10850.0153-0.03190.09240.01920.01430.13840.0010.1477-83.179634.641629.682
351.4471-0.1957-1.10350.910.40584.03080.0151-0.0886-0.15110.09040.00620.02890.0185-0.1538-0.01120.11670.01140.00090.14260.01430.1645-74.487622.25633.9452
360.0760.3492-0.17666.22843.01523.67680.2899-0.76870.07770.51180.05450.6927-0.1363-0.55180.02410.24230.01720.11650.46550.0550.2623-90.620224.150150.6302
370.7285-0.01440.49041.03330.19923.50390.0829-0.0941-0.2540.02070.08080.12110.2779-0.1085-0.1480.1236-0.0131-0.02280.19740.04080.2595-90.172217.490330.2874
381.4347-0.1128-0.03360.92910.16881.1586-0.00480.0096-0.072-0.01780.01770.23850.0036-0.20160.00280.12560.0055-0.01220.23930.02680.254-100.746727.680723.2058
397.1564-4.3275-2.93563.7582.7234.630.13430.57220.4512-0.414-0.17480.4062-0.5511-0.3254-0.0230.20170.0358-0.03120.18970.05360.3421-95.038145.36116.67
403.21831.91150.02717.67332.54637.808-0.27890.9693-0.2227-1.32460.31270.1376-0.0482-0.39480.02510.3148-0.0205-0.05510.4262-0.00880.2361-91.777824.46834.6776
415.39961.26660.21613.47010.79136.7123-0.16750.6760.3995-0.45210.01950.369-0.42390.03870.13140.27270.0362-0.00060.22490.0760.2468-79.522546.089111.7259
425.9006-5.6454.6945.3989-4.48963.74520.0609-0.05710.79470.3549-0.5371-0.2923-0.31050.07940.50880.31870.01280.04710.29040.05520.4183-68.935552.166814.0219
431.11640.2736-0.28021.17520.19981.0613-0.0722-0.06290.46940.07520.05850.0578-0.2243-0.1637-0.00470.24070.0723-0.02180.1705-0.03150.2473-79.741149.217135.4598
444.3494-1.01724.28451.2539-1.92575.88890.06680.17710.03260.0192-0.161-0.17080.08050.41070.15960.1645-0.02340.01670.1721-0.01220.1872-51.230635.709938.8803
457.79850.7870.50998.76085.58174.3941-0.228-0.548-0.04090.54040.4092-1.0538-0.23281.1042-0.36740.346-0.0631-0.15630.53160.04530.4242-37.287333.84558.6952
461.2816-0.27740.20180.9178-0.1680.9419-0.068-0.33190.1270.27250.0403-0.1174-0.21790.06780.05690.2582-0.0172-0.03030.2343-0.0620.1602-58.523438.516253.252
477.13833.3234.09032.56414.39778.45070.2-0.87880.13960.7709-0.2595-0.14290.22760.11580.08520.58250.0734-0.06580.4279-0.09240.1917-61.931840.510767.4632
481.2038-0.1212-0.11870.9064-0.10220.6856-0.1439-0.28940.44410.20110.0223-0.1905-0.34030.06160.06920.3502-0.0246-0.06280.2204-0.11050.2821-59.135850.637249.3253
490.07630.0158-0.00370.12350.11550.1123-0.113-0.10180.21820.07720.0731-0.1008-0.19240.0995-0.39660.52910.0813-0.11670.2218-0.3550.5543-68.839162.626950.1911
501.3942-0.4011-2.05156.07972.17753.883-0.2206-0.51680.43920.59310.0401-0.277-0.36120.1003-0.30470.5153-0.0279-0.0930.3878-0.23320.3575-55.674952.683363.2954
515.77310.492-2.99246.45722.67246.14690.0019-0.01190.374-0.0803-0.16280.2068-0.4724-0.33710.17650.12170.0391-0.03280.3207-0.00240.4152-114.677641.119124.9539
522.4963-3.5421-0.20275.07110.12322.4579-0.03660.09170.026-0.0835-0.01640.25670.1617-0.15410.04120.1296-0.0165-0.02150.31590.01540.3016-109.973428.896720.3525
532.72681.97190.48921.4707-0.15065.9099-0.11230.03830.7378-0.0813-0.1180.7254-0.5336-0.4080.19890.17590.0695-0.03940.38350.02970.4792-122.59240.565321.0657
547.45620.8773-2.09341.6905-1.76842.0676-0.05520.7429-0.0562-0.3296-0.00980.4687-0.0432-0.35360.06050.17240.0348-0.03890.40980.03880.4389-120.159134.405716.2897
550.7428-1.0649-0.03041.71350.45981.25190.02080.42980.1443-0.0102-0.08570.28390.0383-0.0741-0.03480.1948-0.0327-0.06330.39110.01090.337-111.558827.467511.7697
565.2805-1.0091-0.23473.44440.16850.01520.0160.5201-0.3026-0.0067-0.29790.1866-0.0353-0.34340.21520.1382-0.0066-0.03820.42360.01050.4923-122.507825.40818.6811
576.56662.68254.85325.781.26097.19150.1666-0.7786-0.5920.6405-0.15570.69540.241-0.83130.06650.23170.00030.05320.45220.13410.5527-118.938125.546431.499
581.18731.27790.52731.7013-0.12081.68960.0926-0.2434-0.07160.1652-0.27760.1842-0.0672-0.4840.1430.1331-0.0314-0.00780.4168-0.0310.4856-127.183134.633924.9963
598.976-4.9836-5.37714.76313.31595.42730.0479-0.41840.05950.2747-0.10720.21490.15420.02440.0450.16610.0324-0.00480.40210.00670.4139-116.846438.608231.3065
609.5602-2.29225.35831.3365-0.04977.07210.2554-0.2459-0.42140.0443-0.31530.58970.3876-0.77480.08550.1704-0.0060.00270.40150.01840.4311-118.696326.10822.4768
616.64720.73710.58317.7349-3.96292.5516-0.29130.6618-0.3668-0.6750.21720.4540.1854-0.65420.13910.3276-0.0454-0.04110.2506-0.03990.2005-67.9749-12.65734.7264
629.60386.054-3.63458.1358-5.12693.4886-0.05530.4843-0.2706-0.3397-0.0693-0.23970.6156-0.16810.08950.3055-0.0390.05420.1871-0.00310.159-56.8155-4.465127.604
634.15695.30562.29576.9012.75111.5124-0.18850.8590.4211-0.79710.34720.302-0.31740.1098-0.10940.28530.0031-0.03140.24040.07160.1812-64.05410.82829.515
642.73852.8984-0.26596.865-0.78713.4115-0.24650.43920.279-0.68850.42510.99150.1739-0.5148-0.21020.2241-0.0448-0.06930.20230.06990.2242-71.3822-3.675433.3271
653.3582-0.0138-2.21964.52174.10765.2044-0.3240.02430.503-0.16580.3747-0.6309-0.61981.206-0.17610.2369-0.0178-0.00360.2366-0.00820.251-52.95460.222738.1632
661.5918-2.5102-1.90586.97262.58882.3277-0.03190.194-0.17270.0402-0.080.2717-0.0409-0.30950.15170.1739-0.0325-0.01250.17450.0190.1352-69.54426.07436.8012
675.9639-2.27027.14493.1762-2.03878.8664-0.18440.60620.2586-0.70920.1158-0.21320.08140.56920.06620.28040.00470.10090.22070.04890.2852-60.37539.228831.3399
680.4886-0.1661-0.28412.60060.30150.17730.0087-0.10540.01290.11830.0247-0.04010.1099-0.0095-0.03020.17570.0095-0.0060.18410.03460.1461-64.14138.913841.4031
698.4942-3.3145-4.23386.26863.04046.7434-0.16940.0252-0.4477-0.42630.17670.07710.3580.07580.08040.2383-0.0347-0.02220.12930.05140.1668-65.3373-10.544837.4113
701.0726-1.7351-1.04983.39871.7921.13760.0915-0.1842-0.0778-0.3060.0251.0510.1293-0.3716-0.06540.1710.0135-0.02250.20840.03420.2184-74.912811.229444.5446
715.32144.6988-4.42316.606-5.1974.3614-0.15040.61150.4019-0.32480.42370.52860.2054-0.7032-0.2440.2908-0.05130.00820.36730.1270.3662-63.616553.67030.1504
723.74-1.2192-2.00994.40442.59543.7965-0.12240.3864-0.1404-0.65120.06470.34960.4603-0.31810.08930.3617-0.0822-0.03750.19230.06710.2659-57.582846.6655-1.5897
732.14421.2181.39995.47315.45425.45860.0534-0.66910.08650.6373-0.1621-0.07410.20480.00810.13540.3038-0.06390.03820.32120.02870.2206-56.943753.241910.6266
741.0462-0.2245-0.46870.2894-0.36581.40030.0760.07030.09190.01360.07110.0482-0.0605-0.0146-0.11660.247-0.06010.02990.15540.07350.1946-51.787150.66653.9549
759.4362-0.74120.74322.38670.37381.07550.18620.36760.0234-0.19240.1030.0679-0.17950.0636-0.2670.2441-0.08580.01820.20160.0370.2322-47.571338.33661.725
766.54723.00415.05352.50612.15614.13010.1728-0.4714-0.01650.9289-0.20040.80180.5661-0.76910.10440.2499-0.00020.08580.18420.05910.2629-55.361841.917611.0061
771.7149-0.8989-0.50513.38-0.69042.0176-0.00780.04410.18910.03180.0157-0.2037-0.28080.0754-0.04950.2075-0.07450.0270.14510.01280.2011-45.295544.59029.2038
783.9204-1.18861.03967.0487-2.53254.34430.14770.33070.5008-0.07210.29990.1343-0.6796-0.6425-0.32310.3422-0.00590.06210.290.12730.2281-59.650358.6199-0.346
792.5495-4.0015-1.48636.37732.59871.59740.05570.59840.5049-0.11560.21140.1283-0.1124-0.3592-0.25710.4475-0.05870.04620.26050.11220.2747-52.922255.8387-6.827
805.059-5.64214.61346.455-4.88884.69260.22440.54430.3697-0.466-0.4546-0.5260.22940.37150.30210.3015-0.05040.03060.27360.03060.2512-39.746142.9995-0.9505
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 2:75 )
2X-RAY DIFFRACTION2(CHAIN A AND RESID 76:84 )
3X-RAY DIFFRACTION3(CHAIN A AND RESID 85:146 )
4X-RAY DIFFRACTION4(CHAIN A AND RESID 147:192 )
5X-RAY DIFFRACTION5(CHAIN A AND RESID 193:248 )
6X-RAY DIFFRACTION6(CHAIN A AND RESID 249:299 )
7X-RAY DIFFRACTION7(CHAIN A AND RESID 300:410 )
8X-RAY DIFFRACTION8(CHAIN A AND RESID 411:455 )
9X-RAY DIFFRACTION9(CHAIN A AND RESID 456:479 )
10X-RAY DIFFRACTION10(CHAIN A AND RESID 480:491 )
11X-RAY DIFFRACTION11(CHAIN B AND RESID 2:16 )
12X-RAY DIFFRACTION12(CHAIN B AND RESID 17:21 )
13X-RAY DIFFRACTION13(CHAIN B AND RESID 22:102 )
14X-RAY DIFFRACTION14(CHAIN B AND RESID 103:112 )
15X-RAY DIFFRACTION15(CHAIN B AND RESID 113:177 )
16X-RAY DIFFRACTION16(CHAIN B AND RESID 178:190 )
17X-RAY DIFFRACTION17(CHAIN B AND RESID 191:227 )
18X-RAY DIFFRACTION18(CHAIN B AND RESID 228:282 )
19X-RAY DIFFRACTION19(CHAIN B AND RESID 283:291 )
20X-RAY DIFFRACTION20(CHAIN B AND RESID 292:306 )
21X-RAY DIFFRACTION21(CHAIN C AND RESID 2:14 )
22X-RAY DIFFRACTION22(CHAIN C AND RESID 15:24 )
23X-RAY DIFFRACTION23(CHAIN C AND RESID 25:30 )
24X-RAY DIFFRACTION24(CHAIN C AND RESID 31:41 )
25X-RAY DIFFRACTION25(CHAIN C AND RESID 42:48 )
26X-RAY DIFFRACTION26(CHAIN C AND RESID 49:53 )
27X-RAY DIFFRACTION27(CHAIN C AND RESID 54:58 )
28X-RAY DIFFRACTION28(CHAIN C AND RESID 59:69 )
29X-RAY DIFFRACTION29(CHAIN C AND RESID 70:75 )
30X-RAY DIFFRACTION30(CHAIN C AND RESID 76:83 )
31X-RAY DIFFRACTION31(CHAIN D AND RESID 2:76 )
32X-RAY DIFFRACTION32(CHAIN D AND RESID 77:81 )
33X-RAY DIFFRACTION33(CHAIN D AND RESID 82:146 )
34X-RAY DIFFRACTION34(CHAIN D AND RESID 147:200 )
35X-RAY DIFFRACTION35(CHAIN D AND RESID 201:249 )
36X-RAY DIFFRACTION36(CHAIN D AND RESID 250:260 )
37X-RAY DIFFRACTION37(CHAIN D AND RESID 261:335 )
38X-RAY DIFFRACTION38(CHAIN D AND RESID 336:455 )
39X-RAY DIFFRACTION39(CHAIN D AND RESID 456:479 )
40X-RAY DIFFRACTION40(CHAIN D AND RESID 480:491 )
41X-RAY DIFFRACTION41(CHAIN E AND RESID 2:16 )
42X-RAY DIFFRACTION42(CHAIN E AND RESID 17:21 )
43X-RAY DIFFRACTION43(CHAIN E AND RESID 22:75 )
44X-RAY DIFFRACTION44(CHAIN E AND RESID 76:103 )
45X-RAY DIFFRACTION45(CHAIN E AND RESID 104:112 )
46X-RAY DIFFRACTION46(CHAIN E AND RESID 113:186 )
47X-RAY DIFFRACTION47(CHAIN E AND RESID 187:194 )
48X-RAY DIFFRACTION48(CHAIN E AND RESID 195:278 )
49X-RAY DIFFRACTION49(CHAIN E AND RESID 279:291 )
50X-RAY DIFFRACTION50(CHAIN E AND RESID 292:306 )
51X-RAY DIFFRACTION51(CHAIN F AND RESID 2:7 )
52X-RAY DIFFRACTION52(CHAIN F AND RESID 8:20 )
53X-RAY DIFFRACTION53(CHAIN F AND RESID 21:27 )
54X-RAY DIFFRACTION54(CHAIN F AND RESID 28:34 )
55X-RAY DIFFRACTION55(CHAIN F AND RESID 35:46 )
56X-RAY DIFFRACTION56(CHAIN F AND RESID 47:53 )
57X-RAY DIFFRACTION57(CHAIN F AND RESID 54:59 )
58X-RAY DIFFRACTION58(CHAIN F AND RESID 60:70 )
59X-RAY DIFFRACTION59(CHAIN F AND RESID 71:76 )
60X-RAY DIFFRACTION60(CHAIN F AND RESID 77:83 )
61X-RAY DIFFRACTION61(CHAIN H AND RESID 2:6 )
62X-RAY DIFFRACTION62(CHAIN H AND RESID 7:15 )
63X-RAY DIFFRACTION63(CHAIN H AND RESID 16:20 )
64X-RAY DIFFRACTION64(CHAIN H AND RESID 21:31 )
65X-RAY DIFFRACTION65(CHAIN H AND RESID 32:37 )
66X-RAY DIFFRACTION66(CHAIN H AND RESID 38:53 )
67X-RAY DIFFRACTION67(CHAIN H AND RESID 54:58 )
68X-RAY DIFFRACTION68(CHAIN H AND RESID 59:91 )
69X-RAY DIFFRACTION69(CHAIN H AND RESID 92:106 )
70X-RAY DIFFRACTION70(CHAIN H AND RESID 107:112 )
71X-RAY DIFFRACTION71(CHAIN I AND RESID 2:13 )
72X-RAY DIFFRACTION72(CHAIN I AND RESID 14:29 )
73X-RAY DIFFRACTION73(CHAIN I AND RESID 30:35 )
74X-RAY DIFFRACTION74(CHAIN I AND RESID 36:44 )
75X-RAY DIFFRACTION75(CHAIN I AND RESID 45:53 )
76X-RAY DIFFRACTION76(CHAIN I AND RESID 54:58 )
77X-RAY DIFFRACTION77(CHAIN I AND RESID 59:88 )
78X-RAY DIFFRACTION78(CHAIN I AND RESID 89:98 )
79X-RAY DIFFRACTION79(CHAIN I AND RESID 99:105 )
80X-RAY DIFFRACTION80(CHAIN I AND RESID 106:112 )

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