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- PDB-3q3m: Toluene 4 monooxygenase HD Complex with Inhibitor 4-Bromobenzoate -

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Basic information

Entry
Database: PDB / ID: 3q3m
TitleToluene 4 monooxygenase HD Complex with Inhibitor 4-Bromobenzoate
Components(Toluene-4-monooxygenase system protein ...) x 4
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / aromatic hydrocarbon catabolism / iron / multi-component monooxygenase / aromatic hydroxylation / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Function / homology
Function and homology information


toluene 4-monooxygenase / toluene catabolic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen / monooxygenase activity / metal ion binding
Similarity search - Function
Monooxygenase component MmoB/DmpM / Phenol Hydroxylase P2 Protein / TmoB-like / Toluene-4-monooxygenase system B / TmoB-like superfamily / Toluene-4-monooxygenase system protein B (TmoB) / Monooxygenase component MmoB/DmpM / Monooxygenase component MmoB/DmpM superfamily / MmoB/DmpM family / Methane/phenol monooxygenase, hydroxylase component ...Monooxygenase component MmoB/DmpM / Phenol Hydroxylase P2 Protein / TmoB-like / Toluene-4-monooxygenase system B / TmoB-like superfamily / Toluene-4-monooxygenase system protein B (TmoB) / Monooxygenase component MmoB/DmpM / Monooxygenase component MmoB/DmpM superfamily / MmoB/DmpM family / Methane/phenol monooxygenase, hydroxylase component / Propane/methane/phenol/toluene hydroxylase / Methane/Phenol/Alkene Hydroxylase / Ribonucleotide Reductase, subunit A / Ribonucleotide Reductase, subunit A / Ribonucleotide reductase-like / Ferritin-like superfamily / Ubiquitin-like (UB roll) / Roll / Alpha-Beta Complex / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
: / 4-bromobenzoic acid / Toluene-4-monooxygenase system, hydroxylase component subunit alpha / Toluene-4-monooxygenase system, hydroxylase component subunit gamma / Toluene-4-monooxygenase system, effector component / Toluene-4-monooxygenase system, hydroxylase component subunit beta / Toluene-4-monooxygenase system, hydroxylase component subunit alpha
Similarity search - Component
Biological speciesPseudomonas mendocina (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.748 Å
AuthorsAcheson, J.F. / Bailey, L.J. / Fox, B.G.
CitationJournal: Biochemistry / Year: 2012
Title: Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
Authors: Bailey, L.J. / Acheson, J.F. / McCoy, J.G. / Elsen, N.L. / Phillips, G.N. / Fox, B.G.
History
DepositionDec 22, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 28, 2011Provider: repository / Type: Initial release
Revision 1.1Feb 8, 2012Group: Database references
Revision 1.2Feb 29, 2012Group: Database references
Revision 1.3Nov 8, 2017Group: Refinement description / Category: software
Revision 1.4Feb 21, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_site
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_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_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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_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.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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_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
E: Toluene-4-monooxygenase system protein D
D: Toluene-4-monooxygenase system protein A
F: Toluene-4-monooxygenase system protein E
G: Toluene-4-monooxygenase system protein B
H: Toluene-4-monooxygenase system protein D
hetero molecules


Theoretical massNumber of molelcules
Total (without water)232,78319
Polymers231,1528
Non-polymers1,63011
Water38,2822125
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)100.044, 115.718, 181.282
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121

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Components

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Toluene-4-monooxygenase system protein ... , 4 types, 8 molecules ADBFCGEH

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


Mass: 58169.344 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Strain: KR1 / Gene: Q00456, tmoA / Plasmid: p58kABE / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21
References: UniProt: Q6Q8Q7, UniProt: Q00456*PLUS, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With NADH or NADPH as one donor, and incorporation of ...References: UniProt: Q6Q8Q7, UniProt: Q00456*PLUS, 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 / Beta hydroxylase


Mass: 36176.645 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Strain: KR1 / Gene: Q00460, tmoE / Plasmid: p58kABE / 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 / Gamma hydroxylase


Mass: 9600.989 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Strain: KR1 / Gene: Q00457, tmoB / Plasmid: p58kABE / 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
#4: Protein Toluene-4-monooxygenase system protein D / Effector


Mass: 11629.032 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Strain: KR1 / Gene: Q00459, tmoD / Plasmid: pCDtet / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21(DE3)
References: UniProt: Q00459, 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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Non-polymers , 3 types, 2136 molecules

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


Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#6: Chemical
ChemComp-Z82 / 4-bromobenzoic acid


Mass: 201.017 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C7H5BrO2
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 2125 / Source method: isolated from a natural source / Formula: H2O

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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: 2.27 Å3/Da / Density % sol: 45.81 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6
Details: 200 mM ammonium chloride, 50 mM bromobenzoate, 21% PEG3350, 100 mM Bis-Tris, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97857
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 7, 2010 / Details: mirrors and beryllium lenses
RadiationMonochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97857 Å / Relative weight: 1
ReflectionResolution: 1.748→99 Å / Num. obs: 207654 / % possible obs: 98 % / Redundancy: 6.4 % / Rmerge(I) obs: 0.101 / Χ2: 1.156 / Net I/σ(I): 7.8
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allΧ2Diffraction-ID% possible all
1.75-1.784.10.55692060.858187.6
1.78-1.814.60.51594530.861190.4
1.81-1.8550.47797810.915193.1
1.85-1.895.40.444100710.915195.9
1.89-1.935.80.406102240.923197.4
1.93-1.9760.356103410.954198.5
1.97-2.026.30.313103760.98198.9
2.02-2.076.40.273104451.003199.3
2.07-2.146.50.238104920.992199.5
2.14-2.26.60.206104891.03199.9
2.2-2.286.70.186105871.068199.9
2.28-2.386.90.161105221.099199.9
2.38-2.4870.139105551.0741100
2.48-2.617.10.114105761.0761100
2.61-2.787.20.095106311.1471100
2.78-2.997.20.083106051.3731100
2.99-3.297.20.072106771.6771100
3.29-3.777.20.053106961.5871100
3.77-4.757.10.044107831.4491100
4.75-996.80.044111441.44199.8

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Phasing

PhasingMethod: molecular replacement
Phasing MR
Highest resolutionLowest resolution
Rotation1.88 Å48.77 Å
Translation1.88 Å48.77 Å

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing
PHENIX1.6.4_486refinement
PDB_EXTRACT3.1data extraction
HKL-2000data collection
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.748→34.087 Å / Occupancy max: 1 / Occupancy min: 0.21 / SU ML: 0.16 / σ(F): 0 / Phase error: 16.8 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1783 9996 5.04 %
Rwork0.1429 --
obs0.1447 198404 93.6 %
Solvent computationShrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 41.952 Å2 / ksol: 0.37 e/Å3
Displacement parametersBiso max: 112.18 Å2 / Biso mean: 17.4114 Å2 / Biso min: 3.07 Å2
Baniso -1Baniso -2Baniso -3
1-0.491 Å2-0 Å2-0 Å2
2---0.0958 Å20 Å2
3----0.3952 Å2
Refinement stepCycle: LAST / Resolution: 1.748→34.087 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16054 0 74 2125 18253
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01116865
X-RAY DIFFRACTIONf_angle_d1.23122936
X-RAY DIFFRACTIONf_chiral_restr0.0892347
X-RAY DIFFRACTIONf_plane_restr0.0093004
X-RAY DIFFRACTIONf_dihedral_angle_d14.4576204
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.7485-1.8110.24637990.207153781617777
1.811-1.88350.22438960.1753169231781985
1.8835-1.96920.20519900.1562179901898090
1.9692-2.0730.18819360.1444187261966293
2.073-2.20290.186310160.1366192022021896
2.2029-2.37290.168410750.1268195692064498
2.3729-2.61160.172910800.1336197052078598
2.6116-2.98930.175310100.1429200672107799
2.9893-3.76550.170910940.14032022121315100
3.7655-34.09350.15911000.1372206272172799
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)
10.4825-0.1522-0.0840.2034-0.09470.4546-0.0002-0.0981-0.02450.02740.017-0.0784-0.00680.1287-0.01630.0519-0.0063-0.0160.06830.00330.071252.81598.819322.7962
21.651-0.6644-0.21481.1650.31680.08690.10330.0155-0.0167-0.323-0.1040.1058-0.1293-0.25130.03280.13260.0138-0.04790.2064-0.01230.118621.37587.9505-3.0998
30.23460.0331-0.13670.17860.09150.230.0207-0.00690.0012-0.0063-0.01270.0094-0.0859-0.0506-0.00570.08340.0106-0.00580.0340.00060.036334.160417.122316.7156
40.3133-0.1187-0.27490.05870.05170.497-0.0169-0.0246-0.03430.0407-0.02930.0286-0.076-0.07040.02270.07720.0040.00970.04750.0060.073831.78694.970116.6241
50.48110.036-0.29380.0125-0.06580.35460.0427-0.157-0.00470.012-0.0353-0.02160.02850.0607-0.01450.11310.0268-0.00510.0950.01630.049334.083213.505635.6995
60.0767-0.1134-0.07790.4795-0.090.2153-0.0051-0.0107-0.01390.0353-0.0130.05560.003-0.04610.0180.06090.030.00110.0747-0.00810.052918.73299.928725.8749
70.13020.0207-0.01030.60160.0150.17720.01240.1058-0.1653-0.0065-0.00730.3932-0.0239-0.1565-0.01730.07030.037-0.01570.1488-0.01710.15641.583312.19322.3047
80.14750.0334-0.00280.310.03550.29990.0425-0.01610.01040.0366-0.03380.0708-0.0282-0.0729-0.02630.10580.0436-0.00740.081-0.00120.075516.106526.525433.0121
90.56840.0728-0.00480.35640.00390.49820.00970.00810.0743-0.00850.01470.0452-0.3487-0.051-0.01090.19040.0580.0090.05380.00380.081722.667734.520322.226
100.3366-0.43820.0990.6045-0.21640.58940.0680.2128-0.1205-0.2260.02520.3615-0.0637-0.2482-0.06420.12220.0503-0.07130.2252-0.01390.23294.56317.02649.5634
110.7847-0.5409-0.13180.42570.15540.09770.04850.25120.1556-0.0985-0.1120.0527-0.3738-0.18840.06810.18250.1042-0.03870.14520.00850.092624.14529.03420.0308
120.4008-0.6096-0.11161.08950.3930.37630.06660.05530.1407-0.03490.0603-0.2126-0.1565-0.0886-0.0720.43330.01650.09170.2360.07880.257936.137530.5058-6.7086
130.3916-0.2331-0.34650.20450.20790.42940.07270.08540.0764-0.094-0.0176-0.0456-0.185-0.1299-0.07540.15720.01660.00930.06280.00460.074638.868723.30943.9205
140.371-0.1345-0.18860.07230.16010.42770.0211-0.04940.2018-0.0080.0185-0.0907-0.25650.0092-0.03290.1914-0.01320.00240.0545-0.01290.124742.274534.50320.6926
150.5743-0.08750.00680.0283-0.05780.504-0.00790.07770.00580.0109-0.015-0.017-0.01910.06720.02530.0881-0.015500.06630.00250.074555.22338.44973.909
160.0748-0.12760.17380.6469-0.18990.7329-0.0382-0.0159-0.24610.0702-0.0297-0.39510.26620.39190.0890.09420.07460.02030.2824-0.01080.252678.033-4.47519.4212
170.5013-0.1602-0.02950.71590.04770.7283-0.0123-0.08840.10830.02620.0251-0.1892-0.08550.2112-0.01760.0539-0.048-0.01040.1021-0.00880.079364.560715.402619.0716
180.0845-0.1350.03980.66860.15020.71860.02510.08070.0977-0.0936-0.0187-0.28330.04420.31140.02940.0676-0.03290.0340.16370.02210.146971.379911.88866.5202
191.2572-0.5643-0.06510.41680.32920.55440.050.17910.5011-0.154-0.028-0.268-0.35610.1110.00510.1871-0.09920.02680.07240.0310.225459.177535.01739.0819
200.03380.02110.06240.441-0.21390.6588-0.01080.01840.32610.1079-0.1159-0.5329-0.1410.43080.04940.093-0.0825-0.03790.2959-0.02540.36778.380321.031117.9261
210.3849-0.04390.13720.28590.32730.644-0.2887-0.03290.50020.08740.05690.4106-0.36450.02830.20720.22190.0589-0.04090.103-0.0250.309210.326441.097832.9704
220.9041-0.7992-0.14460.78230.29610.642-0.0850.03070.00470.0232-0.0277-0.1076-0.2038-0.25230.10180.10160.0689-0.00040.0956-0.02410.11025.747228.15330.8002
230.18810.03980.22610.0199-0.00490.7026-0.0375-0.10120.4394-0.0642-0.1653-0.0092-0.5323-0.1680.18470.29170.1347-0.09960.1775-0.08160.40422.556544.454535.6297
240.59530.54810.49431.15480.26130.4824-0.3171-0.38330.5404-0.169-0.03110.5108-0.0359-0.19140.31770.14490.1368-0.06650.1997-0.09840.3791-1.964538.531232.7833
251.0336-0.7749-0.09580.74720.23470.2356-0.0175-0.10380.0333-0.0358-0.02750.1982-0.1901-0.27390.07280.12180.0683-0.00080.1555-0.01280.1819-0.26328.780625.5086
260.03730.0239-0.1440.0427-0.06030.6349-0.0183-0.02930.06560.0283-0.1090.3883-0.212-0.60580.16870.12930.09490.05560.3214-0.10220.2992-6.847329.464836.1833
270.84250.1279-0.71950.1980.06160.7962-0.2934-0.3842-0.03760.045-0.07310.19360.34680.28130.26270.21460.10830.08010.2084-0.01470.14546.391129.511744.7666
280.2970.5020.33090.8680.64460.7402-0.1859-0.2590.20290.0917-0.31730.4322-0.0085-0.23760.35350.25380.1470.05590.3124-0.16140.3533-0.866739.944242.8355
291.00140.4672-0.42440.44260.13180.6646-0.1458-0.23090.2386-0.30790.02220.2021-0.0496-0.09110.11740.32480.0833-0.04630.2423-0.13360.26257.783543.181642.8241
300.8696-0.6334-0.61410.56220.26560.8696-0.0153-0.1998-0.10490.2372-0.05590.1732-0.2189-0.11340.04130.14760.07740.01360.1585-0.02750.14574.74632.335838.414
310.32410.23240.08570.2916-0.15090.3758-0.03310.15250.0045-0.07740.00810.01140.01520.15780.00660.06240.00280.01140.1328-0.01130.092459.4616-10.9135-27.5023
320.26660.2038-0.0060.44670.01710.26680.01110.11130.0235-0.10280.0216-0.0796-0.12370.0366-0.03230.05770.01030.01590.08290.01160.059452.3333-6.7374-26.8217
330.1279-0.0034-0.00880.33480.3530.6655-0.0296-0.099-0.02320.0939-0.02970.0399-0.0051-0.14030.05440.06890.00360.02350.0805-0.00920.075531.158-6.6671-0.0113
340.3046-0.1116-0.04660.10970.15270.2680.01760.00690.00130.0106-0.00590.01280.0384-0.0213-0.00670.0435-0.00540.00440.0334-0.00080.041738.3513-15.1346-14.9973
350.35870.16760.07810.2121-0.10330.16070.02030.00780.00750.0118-0.0130.0471-0.0199-0.09060.00080.0882-0.01470.00730.0588-0.00730.05432.0064-20.4632-18.6012
360.2760.0443-0.13170.05110.13110.5655-0.00190.06420.08460.0021-0.03560.0379-0.0087-0.10380.03430.0410.0009-0.00470.04790.00180.05632.3982-5.9146-16.5821
370.4306-0.06230.32470.1264-0.20780.465-0.01620.1334-0.08920.0267-0.0446-0.0387-0.00540.03550.02710.0857-0.02130.00730.0998-0.00950.050334.9608-13.7177-35.5296
380.10680.13780.03320.4204-0.0480.3858-0.00230.0199-0.0019-0.0301-0.00140.07060.0188-0.10170.00610.0471-0.024-0.00020.0929-0.0070.052716.7944-20.1512-27.0278
390.6152-0.4492-0.65480.58780.59990.8609-0.1372-0.0574-0.14360.1961-0.02250.21130.2015-0.03780.12790.1028-0.02920.01360.0947-0.00330.107819.9357-34.3938-9.9121
400.0824-0.05130.04030.342-0.27590.3261-0.0939-0.32850.10520.16430.15420.3258-0.0241-0.2166-0.07270.0443-0.01670.03130.1529-0.00980.16955.3404-19.2665-8.7058
410.8833-1.2504-1.16371.81161.61821.5537-0.2854-0.3045-0.04250.43220.24740.36650.1110.08060.0330.19960.03270.08770.18510.0220.202121.0491-2.492638.4865
420.1285-0.09070.01580.0745-0.11190.9301-0.0351-0.0082-0.07310.0355-0.02620.0627-0.04830.14360.03740.0636-0.00380.02090.07610.00040.067532.5232-7.824319.5207
432.3217-0.1587-0.61180.47420.79571.4287-0.19090.0777-0.43510.21340.13420.1630.3433-0.12870.10430.12280.00410.04010.0672-0.00120.104235.8998-18.26220.3492
442.0684-0.29090.08090.6173-0.05071.5054-0.17390.0708-0.34550.13730.24330.36980.1223-0.2914-0.00490.1141-0.00390.04790.05950.01060.089626.0493-11.442921.6173
450.3167-0.1730.32390.2248-0.23160.83740.0734-0.0407-0.10150.02790.00150.11850.1403-0.0168-0.04540.09890.00310.01280.06930.02070.063829.2149-7.943722.8394
460.9704-0.49460.55191.41520.2511.27160.0873-0.13910.09340.06540.0744-0.08770.149-0.0897-0.11840.09830.02020.01390.07250.00920.067739.9646-13.635726.0045
470.4084-0.5317-0.18740.82680.17231.5676-0.05150.01-0.1127-0.07120.1478-0.08310.17050.2793-0.05770.0890.00460.0270.0932-0.01190.090744.0974-15.46911.8162
480.2729-0.0758-0.13040.04730.01890.2643-0.05970.0107-0.11410.03990.01290.00420.01910.04340.02770.074-0.003-0.00320.065-0.00060.059340.3507-3.788817.635
490.8449-0.18720.07671.45550.05921.7207-0.1051-0.3221-0.0630.1590.1554-0.21940.06460.3926-0.03340.10960.0364-0.00470.1269-0.00640.100146.3988-8.904625.4186
501.6636-0.2655-0.63531.30050.31940.2834-0.2408-0.47070.00180.53190.09960.05350.07170.13260.12690.18680.04960.01950.1527-0.00450.065736.3295-6.554836.4283
511.75631.18130.18390.96260.13470.02120.185-0.3839-0.21220.1787-0.1834-0.0740.2107-0.07280.00470.142-0.06210.00520.14150.01040.091627.2541-30.19180.7785
520.26370.0020.21180.11880.19650.58940.0799-0.0429-0.14030.17790.0724-0.02670.3764-0.1183-0.12760.1517-0.0237-0.0120.0710.02170.090339.974-25.5533-0.9969
530.3426-0.00920.17140.01170.06720.47730.03150.0271-0.1578-0.00360.014-0.03290.1814-0.0292-0.04070.0701-0.0113-0.00170.0116-0.01080.067644.4986-34.8959-20.5925
540.39080.017-0.040.1076-0.16230.56150.0078-0.0527-0.01450.0121-0.0217-0.01-0.01780.04010.00910.05240.00380.01050.05790.00590.060856.1774-7.1538-3.8727
550.1941-0.05590.12990.96540.46880.47160.10360.06390.1432-0.12030.0505-0.4483-0.20210.2768-0.12690.0826-0.07010.0140.16850.00540.207578.47742.6632-12.8183
560.48620.1627-0.00260.54970.09580.4196-0.00560.0498-0.08-0.03810.0136-0.13520.03740.1371-0.00810.03640.02290.01170.0768-0.00370.054364.6891-14.9791-18.577
570.0183-0.0075-0.02830.6223-0.13270.68940.0172-0.0849-0.07790.0581-0.0393-0.2702-0.02240.22420.02370.05080.0196-0.01650.10930.01140.121369.416-11.1366-5.6989
580.68830.1619-0.04920.42270.37830.53330.0623-0.0691-0.26040.1548-0.0302-0.26320.23530.1215-0.03320.13760.0551-0.02170.05980.01740.22960.8932-36.5457-9.688
590.06340.1802-0.03910.79530.05560.16410.09370.0774-0.1822-0.01-0.0834-0.49230.06610.0245-0.03110.13150.04120.01660.1778-0.02680.269174.7091-27.4855-18.192
600.0409-0.02350.03520.0763-0.2311.2072-0.0793-0.025-0.4564-0.0888-0.1007-0.45880.00610.68970.15030.06380.01250.02510.23520.00890.272981.7415-14.7687-18.0148
610.1631-0.40650.09791.4659-0.00580.28790.00060.0808-0.17450.06560.07830.21250.01850.0647-0.04720.1288-0.04450.0040.1638-0.03790.175312.7807-42.3226-32.9404
620.52830.5320.21380.73040.54820.7256-0.00580.0898-0.0492-0.0508-0.03350.06380.1377-0.30950.06790.1031-0.0504-0.00390.1404-0.02310.10357.4928-31.585-30.3427
631.2590.97860.61930.79380.50161.08910.05110.0486-0.37230.05320.1281-0.04050.3575-0.2126-0.1370.1741-0.0861-0.01140.1482-0.04020.19393.4159-44.5414-33.9354
640.38920.2599-0.05590.29380.07320.5730.0649-0.1250.09910.0616-0.1020.11420.0891-0.31350.05150.0774-0.0629-0.00680.1704-0.01250.10941.4647-31.7389-24.6093
650.0162-0.05330.020.2582-0.01770.149-0.07170.09260.091-0.05580.00930.28670.1057-0.39210.05070.1311-0.0741-0.04290.3395-0.00320.2421-6.9843-31.764-33.7494
660.15670.1970.15520.2570.1890.1585-0.11970.05490.0576-0.26640.10390.12090.02650.148-0.0230.1776-0.0775-0.0280.3022-0.02220.15015.7268-34.348-41.638
670.0204-0.0214-0.00190.0254-0.00210.0056-0.0860.2560.1004-0.0257-0.10070.07020.0143-0.03830.13760.3776-0.135-0.14930.43880.05210.18076.0395-31.554-46.4188
680.30770.23920.25010.97910.15580.2046-0.02770.4056-0.0824-0.1997-0.03310.15870.0411-0.04170.06650.1908-0.0973-0.01370.3281-0.10390.20352.7781-44.8576-42.4208
690.8715-0.07080.53280.3215-0.39590.7257-0.16660.1999-0.14230.0191-0.13570.02780.0788-0.22880.26570.2295-0.04720.01780.2705-0.06640.133514.2783-42.7034-40.2525
700.75870.62650.47410.64570.23120.5134-0.26370.18540.0281-0.35690.19590.12230.1065-0.15540.01630.1486-0.0882-0.02210.2143-0.02860.13424.5861-33.5435-38.5295
712.10020.79421.21770.49430.44030.7075-0.17320.43380.292-0.28240.20780.3412-0.0680.0156-0.03980.15080.0077-0.05420.21130.06120.112723.8553.4683-35.8703
720.1439-0.112-0.30480.47160.58190.9534-0.0333-0.0788-0.00520.007-0.10680.1767-0.2083-0.06140.11830.05910.01630.00310.0792-0.00450.06132.56736.9185-13.7494
731.26870.1331-0.13540.32860.61431.2688-0.0191-0.00280.2933-0.13470.05720.1005-0.445-0.05570.01510.16880.0301-0.02030.08250.0120.089934.518517.6219-20.0686
740.7597-0.23450.09460.4383-0.09360.52060.0788-0.01140.1358-0.1086-0.04830.2023-0.1641-0.25910.01370.17860.0541-0.0260.10120.0130.105526.391712.7959-23.732
750.31080.22450.02330.3912-0.17090.3551-0.053-0.00520.1581-0.03380.05870.1676-0.1495-0.17630.00710.10540.0261-0.01950.11860.01180.086427.01876.1944-20.9506
760.74770.0213-0.4380.7194-0.55550.69420.00270.17620.2038-0.0772-0.0098-0.1498-0.30930.0810.01070.145-0.0289-0.00280.07260.01590.11641.486715.119-21.3355
771.10050.2074-0.03950.9191.36482.1643-0.0522-0.12790.1039-0.2060.1804-0.0966-0.45430.1437-0.07810.114-0.025-0.02520.0603-0.00580.104542.199514.7716-10.1991
780.16070.06170.02220.0512-0.06710.2025-0.0660.0119-0.0059-0.0190.0512-0.0371-0.1287-0.03150.02360.09880.01080.00260.0843-0.0050.060139.90113.44-18.573
791.0040.98580.47281.46451.15671.25850.02350.1958-0.068-0.15250.1951-0.3105-0.27970.2479-0.16010.1375-0.03590.00910.11360.00190.119646.21479.5154-24.3957
801.2775-0.22940.85330.40240.09181.1831-0.06280.40970.2239-0.27630.0050.0873-0.1168-0.15170.00520.1711-0.0271-0.01920.19730.050.08235.43346.0557-36.0644
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 2:75)A2 - 75
2X-RAY DIFFRACTION2(chain A and resid 76:83)A76 - 83
3X-RAY DIFFRACTION3(chain A and resid 84:202)A84 - 202
4X-RAY DIFFRACTION4(chain A and resid 203:242)A203 - 242
5X-RAY DIFFRACTION5(chain A and resid 243:272)A243 - 272
6X-RAY DIFFRACTION6(chain A and resid 273:352)A273 - 352
7X-RAY DIFFRACTION7(chain A and resid 353:384)A353 - 384
8X-RAY DIFFRACTION8(chain A and resid 385:437)A385 - 437
9X-RAY DIFFRACTION9(chain A and resid 438:478)A438 - 478
10X-RAY DIFFRACTION10(chain A and resid 479:492)A479 - 492
11X-RAY DIFFRACTION11(chain B and resid 2:15)B2 - 15
12X-RAY DIFFRACTION12(chain B and resid 16:20)B16 - 20
13X-RAY DIFFRACTION13(chain B and resid 21:34)B21 - 34
14X-RAY DIFFRACTION14(chain B and resid 35:70)B35 - 70
15X-RAY DIFFRACTION15(chain B and resid 71:102)B71 - 102
16X-RAY DIFFRACTION16(chain B and resid 103:112)B103 - 112
17X-RAY DIFFRACTION17(chain B and resid 113:228)B113 - 228
18X-RAY DIFFRACTION18(chain B and resid 229:261)B229 - 261
19X-RAY DIFFRACTION19(chain B and resid 262:291)B262 - 291
20X-RAY DIFFRACTION20(chain B and resid 292:307)B292 - 307
21X-RAY DIFFRACTION21(chain C and resid 2:7)C2 - 7
22X-RAY DIFFRACTION22(chain C and resid 8:20)C8 - 20
23X-RAY DIFFRACTION23(chain C and resid 21:27)C21 - 27
24X-RAY DIFFRACTION24(chain C and resid 28:33)C28 - 33
25X-RAY DIFFRACTION25(chain C and resid 34:44)C34 - 44
26X-RAY DIFFRACTION26(chain C and resid 45:52)C45 - 52
27X-RAY DIFFRACTION27(chain C and resid 53:59)C53 - 59
28X-RAY DIFFRACTION28(chain C and resid 60:67)C60 - 67
29X-RAY DIFFRACTION29(chain C and resid 68:73)C68 - 73
30X-RAY DIFFRACTION30(chain C and resid 74:83)C74 - 83
31X-RAY DIFFRACTION31(chain D and resid 2:35)D2 - 35
32X-RAY DIFFRACTION32(chain D and resid 36:61)D36 - 61
33X-RAY DIFFRACTION33(chain D and resid 62:84)D62 - 84
34X-RAY DIFFRACTION34(chain D and resid 85:146)D85 - 146
35X-RAY DIFFRACTION35(chain D and resid 147:203)D147 - 203
36X-RAY DIFFRACTION36(chain D and resid 204:242)D204 - 242
37X-RAY DIFFRACTION37(chain D and resid 243:272)D243 - 272
38X-RAY DIFFRACTION38(chain D and resid 273:463)D273 - 463
39X-RAY DIFFRACTION39(chain D and resid 464:479)D464 - 479
40X-RAY DIFFRACTION40(chain D and resid 480:491)D480 - 491
41X-RAY DIFFRACTION41(chain E and resid 2:10)E2 - 10
42X-RAY DIFFRACTION42(chain E and resid 11:25)E11 - 25
43X-RAY DIFFRACTION43(chain E and resid 26:37)E26 - 37
44X-RAY DIFFRACTION44(chain E and resid 38:46)E38 - 46
45X-RAY DIFFRACTION45(chain E and resid 47:54)E47 - 54
46X-RAY DIFFRACTION46(chain E and resid 55:60)E55 - 60
47X-RAY DIFFRACTION47(chain E and resid 61:73)E61 - 73
48X-RAY DIFFRACTION48(chain E and resid 74:86)E74 - 86
49X-RAY DIFFRACTION49(chain E and resid 87:96)E87 - 96
50X-RAY DIFFRACTION50(chain E and resid 97:103)E97 - 103
51X-RAY DIFFRACTION51(chain F and resid 3:16)F3 - 16
52X-RAY DIFFRACTION52(chain F and resid 17:34)F17 - 34
53X-RAY DIFFRACTION53(chain F and resid 35:70)F35 - 70
54X-RAY DIFFRACTION54(chain F and resid 71:103)F71 - 103
55X-RAY DIFFRACTION55(chain F and resid 104:120)F104 - 120
56X-RAY DIFFRACTION56(chain F and resid 121:235)F121 - 235
57X-RAY DIFFRACTION57(chain F and resid 236:265)F236 - 265
58X-RAY DIFFRACTION58(chain F and resid 266:289)F266 - 289
59X-RAY DIFFRACTION59(chain F and resid 290:297)F290 - 297
60X-RAY DIFFRACTION60(chain F and resid 298:307)F298 - 307
61X-RAY DIFFRACTION61(chain G and resid 2:8)G2 - 8
62X-RAY DIFFRACTION62(chain G and resid 9:21)G9 - 21
63X-RAY DIFFRACTION63(chain G and resid 22:34)G22 - 34
64X-RAY DIFFRACTION64(chain G and resid 35:44)G35 - 44
65X-RAY DIFFRACTION65(chain G and resid 45:50)G45 - 50
66X-RAY DIFFRACTION66(chain G and resid 51:55)G51 - 55
67X-RAY DIFFRACTION67(chain G and resid 56:60)G56 - 60
68X-RAY DIFFRACTION68(chain G and resid 61:69)G61 - 69
69X-RAY DIFFRACTION69(chain G and resid 70:75)G70 - 75
70X-RAY DIFFRACTION70(chain G and resid 76:83)G76 - 83
71X-RAY DIFFRACTION71(chain H and resid 3:14)H3 - 14
72X-RAY DIFFRACTION72(chain H and resid 15:25)H15 - 25
73X-RAY DIFFRACTION73(chain H and resid 26:37)H26 - 37
74X-RAY DIFFRACTION74(chain H and resid 38:44)H38 - 44
75X-RAY DIFFRACTION75(chain H and resid 45:55)H45 - 55
76X-RAY DIFFRACTION76(chain H and resid 56:63)H56 - 63
77X-RAY DIFFRACTION77(chain H and resid 64:73)H64 - 73
78X-RAY DIFFRACTION78(chain H and resid 74:87)H74 - 87
79X-RAY DIFFRACTION79(chain H and resid 88:96)H88 - 96
80X-RAY DIFFRACTION80(chain H and resid 97:103)H97 - 103

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