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- PDB-5tdv: Intermediate O2 diiron complex in the Q228A variant of Toluene 4-... -

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Basic information

Entry
Database: PDB / ID: 5tdv
TitleIntermediate O2 diiron complex in the Q228A variant of Toluene 4-moonoxygenase (T4moHD)
Components(Toluene-4-monooxygenase system protein ...) x 4
KeywordsOXIDOREDUCTASE / diiron / oxygen activation / complex
Function / homology
Function and homology information


toluene 4-monooxygenase / toluene 4-monooxygenase activity / toluene catabolic process / 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
: / PEROXIDE ION / 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
Similarity search - Component
Biological speciesPseudomonas mendocina (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.001 Å
AuthorsBailey, L.J. / Acheson, 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: Nature / Year: 2017
Title: In-crystal reaction cycle of a toluene-bound diiron hydroxylase.
Authors: Acheson, J.F. / Bailey, L.J. / Brunold, T.C. / Fox, B.G.
History
DepositionSep 19, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 22, 2017Provider: repository / Type: Initial release
Revision 1.1Apr 12, 2017Group: Database references
Revision 1.2Apr 26, 2017Group: Database references
Revision 1.3Sep 20, 2017Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Nov 27, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5Oct 4, 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 / pdbx_initial_refinement_model / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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
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)235,79214
Polymers235,5058
Non-polymers2876
Water27,1851509
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area33480 Å2
ΔGint-222 kcal/mol
Surface area62360 Å2
MethodPISA
Unit cell
Length a, b, c (Å)100.293, 115.757, 181.654
Angle α, β, γ (deg.)90.00, 90.00, 90.00
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 / Toluene-4-monooxygenase hydroxylase subunit / T4moH


Mass: 58099.242 Da / Num. of mol.: 2 / Mutation: Q228A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Gene: tmoA / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21_RILP
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: 38410.227 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Gene: tmoE / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21_RILP
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: 9600.989 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Gene: tmoB / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21_RILP
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 / T4mo effector protein D / T4moD / Toluene-4-monooxygenase effector protein


Mass: 11642.073 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas mendocina (bacteria) / Gene: tmoD / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21_RILP
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, 1515 molecules

#5: Chemical ChemComp-PER / PEROXIDE ION


Mass: 31.999 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: O2
#6: Chemical
ChemComp-FE / FE (III) ION


Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1509 / 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: 2.24 Å3/Da / Density % sol: 45.03 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6
Details: 100 mM Bis-Tris pH 6.0, 20% PEG 3350, 200 mM Ammonium Chloride

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.987 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Feb 6, 2009
RadiationMonochromator: C111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.987 Å / Relative weight: 1
ReflectionResolution: 2.001→42.28 Å / Num. obs: 140977 / % possible obs: 98.69 % / Redundancy: 6.6 % / Rmerge(I) obs: 0.081 / Net I/σ(I): 17.32
Reflection shellResolution: 2.001→2.03 Å / Redundancy: 4.5 % / Mean I/σ(I) obs: 1.67 / % possible all: 92

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Processing

Software
NameVersionClassification
PHENIX(1.11rc1_2513)refinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3DHH

3dhh


Resolution: 2.001→42.276 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.04
RfactorNum. reflection% reflection
Rfree0.195 7077 5.02 %
Rwork0.1529 --
obs0.155 140909 98.67 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.001→42.276 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16001 0 8 1509 17518
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00716663
X-RAY DIFFRACTIONf_angle_d0.8522657
X-RAY DIFFRACTIONf_dihedral_angle_d7.86413542
X-RAY DIFFRACTIONf_chiral_restr0.0522337
X-RAY DIFFRACTIONf_plane_restr0.0062964
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.0006-2.02330.27042310.20754082X-RAY DIFFRACTION92
2.0233-2.04710.23992310.20344333X-RAY DIFFRACTION96
2.0471-2.07210.24292140.19174351X-RAY DIFFRACTION97
2.0721-2.09830.2522770.18984326X-RAY DIFFRACTION97
2.0983-2.1260.24461940.17924396X-RAY DIFFRACTION98
2.126-2.15510.24122330.17624383X-RAY DIFFRACTION98
2.1551-2.18590.23412440.17194439X-RAY DIFFRACTION98
2.1859-2.21850.22112370.17324409X-RAY DIFFRACTION98
2.2185-2.25320.21752580.16434362X-RAY DIFFRACTION98
2.2532-2.29010.20962230.164423X-RAY DIFFRACTION99
2.2901-2.32960.21872010.15754483X-RAY DIFFRACTION99
2.3296-2.37190.20752390.15784415X-RAY DIFFRACTION99
2.3719-2.41750.21532330.15674411X-RAY DIFFRACTION98
2.4175-2.46690.19672310.15134447X-RAY DIFFRACTION99
2.4669-2.52050.21842490.15364410X-RAY DIFFRACTION99
2.5205-2.57910.1972340.15114448X-RAY DIFFRACTION99
2.5791-2.64360.19592480.1554430X-RAY DIFFRACTION99
2.6436-2.71510.21482440.15644449X-RAY DIFFRACTION99
2.7151-2.7950.21362560.15334492X-RAY DIFFRACTION100
2.795-2.88520.20232190.15864517X-RAY DIFFRACTION100
2.8852-2.98830.20652540.15864456X-RAY DIFFRACTION100
2.9883-3.10790.19142400.15534558X-RAY DIFFRACTION100
3.1079-3.24930.20612280.15244542X-RAY DIFFRACTION100
3.2493-3.42050.18792100.15194589X-RAY DIFFRACTION100
3.4205-3.63470.19632160.1424561X-RAY DIFFRACTION100
3.6347-3.91520.1622700.13174530X-RAY DIFFRACTION100
3.9152-4.30880.13742200.12664599X-RAY DIFFRACTION100
4.3088-4.93150.14982570.12274592X-RAY DIFFRACTION100
4.9315-6.210.18812500.15194637X-RAY DIFFRACTION100
6.21-42.28590.17732360.16014762X-RAY DIFFRACTION98
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)
11.3849-0.63080.1230.36340.30071.1849-0.1028-0.3106-0.03510.09440.14630.01810.0655-0.41310.00860.1283-0.03590.00240.24310.00810.1701-9.1273-11.899327.2303
20.7289-0.2104-0.11530.6633-0.54261.51780.0729-0.10740.11860.0382-00.0660.00140.0761-0.06630.1433-0.03460.0030.1208-0.03180.17428.5221-6.665114.8039
30.9626-0.27080.28140.0853-0.11920.72650.0470.0033-0.0031-0.0607-0.0178-0.00060.21180.1352-0.01490.17640.02920.00030.0809-0.01030.143115.3271-18.15916.0497
40.64110.182-0.38560.7088-0.80612.8027-0.0382-0.04770.0130.1004-0.055-0.04130.06020.12240.04680.14140.0035-0.00780.1173-0.02090.178416.0752-6.101421.1998
55.9730.2654-2.07531.01650.12782.21820.0631-0.11320.10880.07230.02090.00230.0571-0.0346-0.0430.15710.0684-0.00930.16860.00510.123620.8319-14.064932.4762
60.6179-0.64730.15741.83730.01620.11470.08240.09570.0117-0.0079-0.0561-0.0464-0.17920.0181-0.00450.11250.0227-0.0090.19370.00280.142326.6194-4.154428.5236
70.94120.0677-0.15841.20130.09410.82390.00240.06680.0127-0.068-0.0237-0.24660.10730.3088-0.03820.15090.11090.02160.26320.02030.207342.3601-16.545522.8086
80.57240.02940.27910.74410.12621.15560.07710.0508-0.063-0.1115-0.0617-0.1250.2780.2270.0110.25350.12680.01630.16930.00640.177631.8065-28.237426.4089
90.9183-0.4132-0.07290.7426-0.02070.26180.10010.1316-0.1704-0.2343-0.09920.00810.69620.28530.11470.3880.0844-0.00940.1678-0.03940.201316.3608-28.69137.1978
100.0473-0.01550.04730.8658-0.0094-0.01020.04010.0312-0.1611-0.35180.0730.08870.7485-0.2176-0.06020.4104-0.058-0.00830.11880.00660.2473.3324-31.80714.0484
116.7888-4.7093-0.41993.76760.5171.42990.08470.05010.2188-0.1427-0.0229-0.0436-0.2462-0.1836-0.06730.16840.00190.00510.14860.00850.1624-7.7749-2.93194.7542
123.53380.33860.06393.5116-2.25463.39750.2071-0.07440.28420.10340.10420.7828-0.3074-0.7184-0.22660.21370.1024-0.02440.4627-0.00620.3235-28.0132-0.931313.063
131.2258-0.573-0.05151.06390.13451.33280.0489-0.1123-0.0184-0.0519-0.00610.10510.1092-0.2602-0.03330.1172-0.0637-0.00370.14560.00690.1379-8.8457-13.600416.2076
140.8368-0.59050.66872.4165-1.18422.2876-0.05-0.517-0.0270.45360.19980.5571-0.3209-0.8394-0.0560.17560.02530.05920.5460.00610.2585-23.4249-7.165926.8325
150.2473-0.6396-0.04371.7943-0.18431.20960.0886-0.1404-0.14-0.17970.0510.27270.2709-0.5105-0.11330.2042-0.1391-0.02790.28330.04040.2771-18.2378-20.944915.1859
160.72150.1942-0.03390.8596-0.30461.0830.11190.2137-0.2859-0.4257-0.00310.25530.5544-0.88060.21050.2883-0.2986-0.09680.1884-0.02410.2942-14.9236-25.88259.853
172.1745-0.77050.53740.4643-0.1481.05530.0607-0.0438-0.5845-0.1526-0.1702-0.24170.53470.3233-0.02050.3660.18650.02630.28890.0370.397243.9322-35.267232.2863
182.1024-1.21580.48613.3366-1.05612.6362-0.0960.0574-0.5621-0.0887-0.0947-0.19430.33340.2991-0.17440.36270.25590.00120.39930.04460.43950.8335-36.686531.1593
190.7262-0.52180.93331.6279-0.8911.2521-0.0492-0.049-0.39180.1284-0.1186-0.33910.44180.78250.06090.31150.185-0.02560.45260.04360.367952.9331-28.360532.804
204.5168-4.24540.58124.3728-0.88660.368-0.271-0.8340.17920.58610.2434-0.65080.03390.1160.01540.50050.2283-0.13960.51630.04060.460747.9206-34.670144.327
211.34440.5740.89912.42190.07051.90490.0272-0.8109-0.3370.4079-0.2674-0.63420.46160.20680.05460.40920.1816-0.01680.37640.11750.383544.3781-36.391439.8915
222.5065-4.20741.72978.299-1.0274.9962-0.3227-0.60970.26080.95160.2836-0.79610.33260.15680.07740.3110.0224-0.08170.3540.0240.293925.18654.52836.393
232.7899-3.4715-2.36496.16542.29366.04240.16610.19620.1564-0.3695-0.2688-0.0465-0.5723-0.17730.06390.1177-0.0231-0.03330.11970.02540.163415.886212.30616.1936
246.1798-4.544-1.59746.78153.2562.4001-0.2875-0.17110.65540.19190.3016-0.617-0.41770.3784-0.16210.2398-0.0351-0.02190.13120.02540.201922.785912.017521.1627
253.6276-2.02590.28722.65751.61012.8043-0.0319-0.16440.2259-0.01690.1114-0.1214-0.33010.3182-0.34110.1784-0.02760.01660.10350.01930.14620.23938.618224.4268
264.1011-0.16282.36232.4403-2.41947.3878-0.16170.08930.0995-0.14020.29770.2325-0.4123-0.5374-0.15210.15950.0039-0.020.10730.02210.18957.16415.17115.343
274.2344-1.84591.5952.47610.15777.2539-0.01790.1729-0.0396-0.17390.0342-0.0468-0.2139-0.2292-0.04030.1739-0.0127-0.00830.09130.02050.15279.16814.254917.0839
284.3818-0.76091.87625.5738-1.37258.2191-0.0529-0.6665-0.04740.16730.28990.50910.0428-0.7156-0.13450.14070.0350.02950.1625-0.00830.16237.87827.807329.8443
290.99270.3532-0.10250.44040.3270.8762-0.04830.23020.0585-0.06980.0593-0.0048-0.0928-0.2745-0.01020.12560.0364-0.00840.21810.0210.1829-9.469310.9127-27.3954
300.56250.2598-0.27070.9773-0.60821.0890.13830.0852-0.1101-0.0271-0.03390.04020.03110.0966-0.09750.1030.0325-0.00410.1182-0.02290.15918.30776.9228-14.7046
310.74850.2233-0.12210.397-0.16770.8470.0060.0001-0.00490.0462-0.0209-0.049-0.26590.20010.00670.1559-0.0488-0.00110.1076-0.00110.135214.428818.897-15.9309
320.4864-0.02760.50570.7282-0.94872.8241-0.03840.0661-0.034-0.0727-0.0905-0.03460.01590.15710.10620.1254-0.00640.00170.1347-0.01140.152715.75936.83-21.2103
335.21930.07681.73870.84180.37621.5571-0.01210.11620.0504-0.0503-0.026-0.0299-0.10210.14010.07660.1225-0.04830.01630.1750.02440.11820.264415.0449-32.2851
340.85720.94730.34471.89820.57060.49720.00190.0303-0.0352-0.0067-0.0409-0.11140.13380.2850.03890.1116-0.02170.0060.25630.0290.142227.7616.7584-29.8313
351.67250.0240.64111.08790.37070.9638-0.01510.07070.03410.03450.0483-0.2546-0.04450.3221-0.06790.1518-0.0865-0.00640.31550.0420.219342.834420.6226-20.2336
360.5959-0.05170.19340.4152-0.19451.5919-0.0018-0.0130.06030.0362-0.0303-0.1148-0.28620.26640.04960.2262-0.1085-0.00410.21460.01690.204330.406329.7598-25.9358
373.65392.35780.88963.6334-0.10940.45660.2634-0.290.52770.4817-0.15070.0697-0.73050.216-0.09130.4775-0.2015-0.01910.2877-0.04110.219719.736729.61742.4616
380.6635-0.13560.07050.9883-0.2530.60310.0727-0.03240.17340.19090.00510.0522-0.47320.0613-0.08270.3296-0.0380.00230.1195-0.00890.21635.823730.7749-14.7921
396.3784.85370.79834.22850.52170.9512-0.0048-0.1124-0.0473-0.0349-0.00770.03260.0805-0.1393-0.01580.14570.0092-0.0060.1521-0.00320.1553-7.78492.1875-4.8116
403.9970.51390.054.0492-1.99032.6136-0.01740.0151-0.2872-0.0730.19880.46550.2738-0.7948-0.140.1461-0.05770.02140.3714-0.01120.258-27.7591-1.2092-13.5657
411.04940.49940.05771.1318-0.10321.32590.02020.08240.02190.05250.03480.0905-0.1139-0.2045-0.0640.09820.05560.00090.1210.00450.1367-9.324312.8984-16.3327
420.2661-0.67850.15922.5367-1.93862.7683-0.03930.25730.0857-0.57390.10850.59120.3394-0.6236-0.08320.12780.0159-0.07980.42610.0610.2452-23.44195.2152-27.1526
431.6390.59220.24051.15760.08830.65610.04070.14290.2870.06150.02840.2976-0.3087-0.2588-0.00720.22120.1370.0190.19750.03280.2745-15.903424.0306-18.7909
440.60210.91540.01172.58380.44311.25310.145-0.1050.17910.2186-0.03350.2157-0.2381-0.36320.00820.19230.0910.06880.1933-0.00560.2271-16.68916.5321-5.5171
451.91541.49350.13791.69360.03020.60570.1152-0.12390.78610.0676-0.13960.8494-0.4529-0.43790.08080.26690.15970.07980.26910.05790.4971-21.160828.9371-15.7516
462.86140.6876-0.56372.9811-1.50362.52270.06110.13420.34590.1847-0.1060.1114-0.55690.31380.01420.2853-0.11610.01540.28920.03520.279541.594237.9519-31.9508
472.16661.7648-1.69427.264-5.35134.07720.1358-0.10470.1179-0.0111-0.2868-0.076-0.54990.64840.1710.3203-0.1636-0.00210.4083-0.01920.348648.298440.0128-30.7437
480.99481.34610.58745.2592-2.08962.94040.06780.3573-0.1971-0.0707-0.4208-0.6733-0.00530.51220.12150.2092-0.10940.02250.50770.02750.345152.453629.841-28.1778
492.23932.0852-0.28683.20350.8014.2-0.50341.1288-0.3101-0.47780.19750.15460.4537-0.19560.3910.3574-0.33590.09480.7287-0.01280.376944.55833.2697-42.78
506.54-5.9869-1.42255.49691.3650.6247-0.19720.43480.4784-0.45610.2553-0.12430.0134-0.2381-0.0610.3967-0.2206-0.01610.56980.12970.330847.496544.2354-42.7194
510.9191-1.56361.71774.873-2.51823.32210.07870.84240.5202-0.5081-0.0948-0.2869-0.10440.3092-0.03760.4202-0.1804-0.0360.4430.10890.257441.892237.1512-39.2216
521.69762.6254-0.50367.6245-0.37995.8582-0.50740.8422-0.458-0.99530.3806-1.18840.12930.95630.20850.35720.0480.07670.5426-0.02640.33626.5674-3.0921-36.4077
533.71222.99631.96334.80251.49764.32150.0734-0.3508-0.24910.3319-0.2088-0.07150.7670.16830.02530.16850.08820.01560.1960.02930.153916.7401-11.624-16.0534
546.47794.30612.38244.72023.77224.34010.00580.5303-0.559-0.10590.2734-0.70650.50490.7073-0.2930.31450.1419-0.01170.23210.04760.187323.1331-11.5102-22.006
556.462.82154.24217.30681.80494.4269-0.05480.2112-0.394-0.37170.0759-0.08910.23670.5562-0.08640.11580.06820.02060.16420.00010.118921.0882-7.5803-23.7053
565.21070.4324-0.92963.2807-1.05754.77360.0234-0.0787-0.25690.05990.12330.40270.9086-0.251-0.18080.2481-0.01150.00380.0944-0.02150.19039.059-15.9933-17.5293
574.3283-4.54753.72469.4301-6.07954.2130.1252-0.38340.26640.17710.27090.2209-0.1132-0.2527-0.25050.20330.0095-0.00720.1940.02660.24536.0382-12.3042-8.8501
583.70711.2306-1.88251.6280.76225.29910.0733-0.03770.12070.1150.01760.18660.2879-0.1202-0.08470.20690.0237-0.02140.11720.01570.202310.1192-3.4852-16.9055
593.9492-0.0873-2.10654.73-1.07031.7806-0.02880.6724-0.0235-0.51420.28910.5140.5458-0.6329-0.1710.2021-0.034-0.08360.202-0.01980.17078.6523-7.5425-29.7692
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 34 )
2X-RAY DIFFRACTION2chain 'A' and (resid 35 through 86 )
3X-RAY DIFFRACTION3chain 'A' and (resid 87 through 191 )
4X-RAY DIFFRACTION4chain 'A' and (resid 192 through 247 )
5X-RAY DIFFRACTION5chain 'A' and (resid 248 through 278 )
6X-RAY DIFFRACTION6chain 'A' and (resid 279 through 316 )
7X-RAY DIFFRACTION7chain 'A' and (resid 317 through 398 )
8X-RAY DIFFRACTION8chain 'A' and (resid 399 through 492 )
9X-RAY DIFFRACTION9chain 'B' and (resid 2 through 48 )
10X-RAY DIFFRACTION10chain 'B' and (resid 49 through 78 )
11X-RAY DIFFRACTION11chain 'B' and (resid 79 through 102 )
12X-RAY DIFFRACTION12chain 'B' and (resid 103 through 121 )
13X-RAY DIFFRACTION13chain 'B' and (resid 122 through 175 )
14X-RAY DIFFRACTION14chain 'B' and (resid 176 through 192 )
15X-RAY DIFFRACTION15chain 'B' and (resid 193 through 244 )
16X-RAY DIFFRACTION16chain 'B' and (resid 245 through 306 )
17X-RAY DIFFRACTION17chain 'C' and (resid 2 through 26 )
18X-RAY DIFFRACTION18chain 'C' and (resid 27 through 37 )
19X-RAY DIFFRACTION19chain 'C' and (resid 38 through 54 )
20X-RAY DIFFRACTION20chain 'C' and (resid 55 through 66 )
21X-RAY DIFFRACTION21chain 'C' and (resid 67 through 83 )
22X-RAY DIFFRACTION22chain 'E' and (resid 2 through 13 )
23X-RAY DIFFRACTION23chain 'E' and (resid 14 through 33 )
24X-RAY DIFFRACTION24chain 'E' and (resid 34 through 46 )
25X-RAY DIFFRACTION25chain 'E' and (resid 47 through 54 )
26X-RAY DIFFRACTION26chain 'E' and (resid 55 through 72 )
27X-RAY DIFFRACTION27chain 'E' and (resid 73 through 84 )
28X-RAY DIFFRACTION28chain 'E' and (resid 85 through 102 )
29X-RAY DIFFRACTION29chain 'D' and (resid 2 through 34 )
30X-RAY DIFFRACTION30chain 'D' and (resid 35 through 86 )
31X-RAY DIFFRACTION31chain 'D' and (resid 87 through 191 )
32X-RAY DIFFRACTION32chain 'D' and (resid 192 through 247 )
33X-RAY DIFFRACTION33chain 'D' and (resid 248 through 278 )
34X-RAY DIFFRACTION34chain 'D' and (resid 279 through 326 )
35X-RAY DIFFRACTION35chain 'D' and (resid 327 through 398 )
36X-RAY DIFFRACTION36chain 'D' and (resid 399 through 492 )
37X-RAY DIFFRACTION37chain 'F' and (resid 1 through 22 )
38X-RAY DIFFRACTION38chain 'F' and (resid 23 through 78 )
39X-RAY DIFFRACTION39chain 'F' and (resid 79 through 102 )
40X-RAY DIFFRACTION40chain 'F' and (resid 103 through 121 )
41X-RAY DIFFRACTION41chain 'F' and (resid 122 through 175 )
42X-RAY DIFFRACTION42chain 'F' and (resid 176 through 192 )
43X-RAY DIFFRACTION43chain 'F' and (resid 193 through 230 )
44X-RAY DIFFRACTION44chain 'F' and (resid 231 through 274 )
45X-RAY DIFFRACTION45chain 'F' and (resid 275 through 305 )
46X-RAY DIFFRACTION46chain 'G' and (resid 2 through 26 )
47X-RAY DIFFRACTION47chain 'G' and (resid 27 through 37 )
48X-RAY DIFFRACTION48chain 'G' and (resid 38 through 49 )
49X-RAY DIFFRACTION49chain 'G' and (resid 50 through 59 )
50X-RAY DIFFRACTION50chain 'G' and (resid 60 through 69 )
51X-RAY DIFFRACTION51chain 'G' and (resid 70 through 83 )
52X-RAY DIFFRACTION52chain 'H' and (resid 1 through 13 )
53X-RAY DIFFRACTION53chain 'H' and (resid 14 through 33 )
54X-RAY DIFFRACTION54chain 'H' and (resid 34 through 46 )
55X-RAY DIFFRACTION55chain 'H' and (resid 47 through 54 )
56X-RAY DIFFRACTION56chain 'H' and (resid 55 through 67 )
57X-RAY DIFFRACTION57chain 'H' and (resid 68 through 72 )
58X-RAY DIFFRACTION58chain 'H' and (resid 73 through 84 )
59X-RAY DIFFRACTION59chain 'H' and (resid 85 through 102 )

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