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- PDB-7qza: Crystal structure of a DyP-type peroxidase 29E4 variant from Pseu... -

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Basic information

Entry
Database: PDB / ID: 7qza
TitleCrystal structure of a DyP-type peroxidase 29E4 variant from Pseudomonas putida
ComponentsDyp-type peroxidase family protein
KeywordsOXIDOREDUCTASE / DyP / heme / directed evolution / Pseudomonas putida
Function / homology
Function and homology information


peroxidase activity / heme binding / metal ion binding / cytosol
Similarity search - Function
: / Dyp-type peroxidase, C-terminal / DyP-type peroxidase family. / Dyp-type peroxidase / Dimeric alpha-beta barrel
Similarity search - Domain/homology
PROTOPORPHYRIN IX CONTAINING FE / Dyp-type peroxidase family protein
Similarity search - Component
Biological speciesPseudomonas putida (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.698 Å
AuthorsBorges, P.T. / Silva, D. / Frazao, C. / Martins, L.O.
Funding supportEuropean Union, United Kingdom, 2items
OrganizationGrant numberCountry
H2020 Marie Curie Actions of the European CommissionB-LigZymes H2020-MSCA-RISE 2018European Union
Foundation for Science and Technology (FCT)PTDC/BII-BBF/29564/2017 United Kingdom
CitationJournal: Comput Struct Biotechnol J / Year: 2022
Title: Unveiling molecular details behind improved activity at neutral to alkaline pH of an engineered DyP-type peroxidase.
Authors: Borges, P.T. / Silva, D. / Silva, T.F.D. / Brissos, V. / Canellas, M. / Lucas, M.F. / Masgrau, L. / Melo, E.P. / Machuqueiro, M. / Frazao, C. / Martins, L.O.
History
DepositionJan 30, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 3, 2022Provider: repository / Type: Initial release
Revision 1.1Aug 24, 2022Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2May 1, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3Oct 1, 2025Group: Advisory / Derived calculations / Structure summary
Category: pdbx_entry_details / pdbx_unobs_or_zero_occ_atoms ...pdbx_entry_details / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / struct_conn / struct_conn_type
Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Dyp-type peroxidase family protein
B: Dyp-type peroxidase family protein
C: Dyp-type peroxidase family protein
D: Dyp-type peroxidase family protein
E: Dyp-type peroxidase family protein
F: Dyp-type peroxidase family protein
G: Dyp-type peroxidase family protein
H: Dyp-type peroxidase family protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)255,74216
Polymers250,8108
Non-polymers4,9328
Water19811
1
A: Dyp-type peroxidase family protein
B: Dyp-type peroxidase family protein
C: Dyp-type peroxidase family protein
G: Dyp-type peroxidase family protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)127,8718
Polymers125,4054
Non-polymers2,4664
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area12840 Å2
ΔGint-109 kcal/mol
Surface area42290 Å2
MethodPISA
2
D: Dyp-type peroxidase family protein
F: Dyp-type peroxidase family protein
hetero molecules

E: Dyp-type peroxidase family protein
H: Dyp-type peroxidase family protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)127,8718
Polymers125,4054
Non-polymers2,4664
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_655x+1,y,z1
Buried area12640 Å2
ΔGint-112 kcal/mol
Surface area42480 Å2
MethodPISA
Unit cell
Length a, b, c (Å)72.957, 78.813, 98.931
Angle α, β, γ (deg.)91.020, 92.930, 94.000
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
Dyp-type peroxidase family protein


Mass: 31351.293 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas putida (bacteria)
Strain: ATCC 47054 / DSM 6125 / CFBP 8728 / NCIMB 11950 / KT2440
Gene: PP_3248 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q88HV5
#2: Chemical
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C34H32FeN4O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 11 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN

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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: 2.26 Å3/Da / Density % sol: 45.55 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: 0.02 M magnesium chloride hexahydrate, 0.02 M calcium chloride dehydrate, 0.1 M Tris-BICINE pH 8.5, 37.5 % v/v of a precipitant mixture composed of 12.5 % v/v MPD, 12.5 % w/v PEG 1000, 12.5% w/v PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.9792 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 9, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 2.698→98.78 Å / Num. obs: 54918 / % possible obs: 90.9 % / Redundancy: 2 % / Biso Wilson estimate: 71.22 Å2 / CC1/2: 0.998 / Rpim(I) all: 0.04 / Net I/σ(I): 11.55
Reflection shellResolution: 2.7→2.8 Å / Num. unique obs: 7338 / CC1/2: 0.497

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
XSCALEdata scaling
PDB_EXTRACT3.27data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PpDyP WT

Resolution: 2.698→78.602 Å / SU ML: 0.38 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 23.49 / Stereochemistry target values: LS_WUNIT_K1
RfactorNum. reflection% reflection
Rfree0.1892 54892 100 %
Rwork0.1892 54892 -
obs0.1892 54892 90.82 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 220.74 Å2 / Biso mean: 81.0125 Å2 / Biso min: 20 Å2
Refinement stepCycle: final / Resolution: 2.698→78.602 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17455 0 344 11 17810
Biso mean--73.95 45.69 -
Num. residues----2264
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.698-2.72850.427812090.4278120959
2.7285-2.76060.392513170.3925131767
2.7606-2.79420.371615130.3716151373
2.7942-2.82960.365717180.3657171886
2.8296-2.86680.369218430.3692184393
2.8668-2.90610.354719380.3547193894
2.9061-2.94760.334218880.3342188895
2.9476-2.99160.308119230.3081192395
2.9916-3.03840.285419730.2854197396
3.0384-3.08820.29218780.292187895
3.0882-3.14140.284619400.2846194095
3.1414-3.19860.275118860.2751188695
3.1986-3.26010.267819050.2678190594
3.2601-3.32660.260818440.2608184491
3.3266-3.3990.239919310.2399193195
3.399-3.4780.228118850.2281188593
3.478-3.5650.210719300.2107193096
3.565-3.66140.20218930.202189394
3.6614-3.76910.192318890.1923188993
3.7691-3.89080.171618450.1716184594
3.8908-4.02980.163118540.1631185491
4.0298-4.19120.161718510.1617185192
4.1912-4.38190.150119130.1501191395
4.3819-4.61290.135519280.1355192895
4.6129-4.90190.136218800.1362188094
4.9019-5.28030.149618440.1496184492
5.2803-5.81150.152218800.1522188093
5.8115-6.65210.168619190.1686191994
6.6521-8.37940.140417820.1404178289
8.3794-78.6020.129518930.1295189394
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)
1-0.0037-0.00960.00350.01040.02830.05950.09830.2816-0.0951-0.50170.30930.71420.4542-0.0303-0.00020.62730.114-0.02130.5720.04010.7186-9.63786.759410.3769
20.0473-0.22430.03751.1688-0.240.05120.01740.09060.086-0.55060.54170.061-0.13880.47620.21980.5509-0.12350.05960.8018-0.07440.443311.32976.13283.8554
30.3344-0.2152-0.00870.3988-0.09790.1016-0.02350.78860.4775-0.7953-0.14630.02240.48950.00480.03660.6705-0.058-0.08510.72390.08460.55244.972512.71554.5594
40.0996-0.06060.02090.5510.46380.63140.20750.21310.19150.4620.06180.32930.40920.336-0.0020.50090.0271-0.03970.5277-0.01020.5144.59957.852816.7874
50.00270.0218-0.00660.0484-0.00450.0154-0.10040.2308-0.0670.2888-0.09040.28460.27560.64080.00010.76540.1346-0.00970.7419-0.02040.70418.2152-2.67173.3717
60.0311-0.0042-0.00780.009-0.01220.0410.10470.1221-0.22430.13150.7212-0.2281-0.07710.2782-0.00090.5764-0.0260.01930.6875-0.05170.600713.00812.3259.1884
70.0260.00860.0260.01740.02180.03890.1898-0.0538-0.0994-0.07550.14930.29670.60610.2886-00.56690.0287-0.080.6736-0.05940.6382-7.264-2.527822.9314
80.0127-0.02570.00230.02080.02260.0254-0.0972-0.16390.0263-0.0918-0.2060.0028-0.1861-0.4093-0.00010.71930.02480.08850.7695-0.06220.7397-11.8133.827329.4326
90.0023-0.0178-0.00540.03850.01680.0188-0.0007-0.08360.3271-0.47220.49210.0451-0.0647-0.26480.00010.78680.07370.04010.78630.1720.76-13.160618.107115.2114
100.13980.1356-0.07120.11890.0190.0822-0.09030.08070.11890.37920.03910.1213-0.1899-0.0212-0.00010.47640.03690.04690.42110.040.4999-1.75613.930131.2898
110.2009-0.07430.12910.0746-0.01350.072-0.0181-0.26720.22160.1596-0.01090.4043-0.4898-0.2616-0.00010.83470.06030.21290.6419-0.02130.7529-11.858210.936837.1018
120.0187-0.0045-0.01450.00810.00570.00240.2664-0.26040.1446-0.0506-0.26120.1171-0.1482-0.1049-0.00021.22430.22250.2720.75060.04790.8063-8.8325.031328.1667
130.04170.0433-0.06140.0476-0.04020.2284-0.03840.06030.03990.08450.03960.19290.4025-0.0271-0.00050.46960.03270.01790.5197-0.03950.5686-2.09345.180721.9815
140.23540.2055-0.22170.2169-0.23990.2642-0.3226-0.09-0.1740.138-0.6139-0.0894-0.5359-0.0883-0.02810.53490.1313-0.00350.46970.01260.6847-0.341520.657624.2823
150.070.06930.08670.0310.06920.07370.1379-0.1628-0.00430.47760.3624-0.1664-0.15470.5199-0.00030.77350.06140.09650.4538-0.04390.59221.796112.924936.0583
160.1340.19430.03570.12580.06780.041-0.2632-0.0670.3079-0.1708-0.251-0.15370.1783-0.0361-0.00640.4928-0.0002-0.0380.5330.10620.48152.173414.57016.5331
170.42-0.2797-0.13390.4808-0.33250.17740.0877-0.0897-0.25750.4899-0.07060.0128-0.00210.0614-0.03470.6689-0.1047-0.09580.70080.03730.439326.84854.008237.1662
180.09560.20070.03240.44160.04810.0124-0.2653-0.11460.3080.2177-0.06270.3103-0.0569-0.01440.00241.2564-0.0537-0.04090.8659-0.01240.566617.29044.980749.5442
190.37890.26790.03840.17630.09620.15240.262-0.53420.16720.4899-0.3112-0.1499-0.09370.15740.01390.64760.0102-0.13240.6389-0.00740.538623.110810.426142.5276
200.28750.0682-0.36240.0861-0.02360.32650.16030.07220.28190.0951-0.0606-0.15310.4381-0.32120.00010.58410.0092-0.1040.6011-0.01330.486122.499210.067628.6758
210.00380.0207-0.00870.0975-0.01530.02460.43670.11350.2421-0.05720.0910.2109-0.009-0.31430.00010.8244-0.0534-0.06790.6340.08980.689123.188-7.533939.7129
220.0322-0.04080.00820.0653-0.05560.0271-0.59310.54490.13350.40510.020.0756-0.46890.41580.00010.7955-0.0967-0.00060.7178-0.0440.578917.1497-0.32736.1425
230.03620.04240.03330.02640.02760.0317-0.0582-0.18580.039-0.3314-0.2978-0.5074-0.0157-0.2127-0.00060.43210.0001-0.14080.57330.06260.606137.4476-1.484819.2927
240.21840.064-0.28620.1558-0.12860.3788-0.18310.15120.30110.06510.0179-0.18420.276-0.03-0.06690.4281-0.0067-0.12590.521-0.04040.58934.745711.237927.9829
250.02080.0205-0.00540.0074-0.0071-0.00290.04350.2468-0.06310.3795-0.1035-0.0012-0.3536-0.0882-00.5795-0.0155-0.02030.7472-0.00930.562432.4124-0.25464.3376
260.02340.041-0.05770.071-0.14370.2203-0.03430.52560.16360.15470.1883-0.1829-0.42390.260.00190.4693-0.09590.02410.6783-0.03090.70239.821610.41099.2639
270.0411-0.0008-0.02350.0031-0.00040.0030.0051-0.4135-0.2555-0.0897-0.3173-0.2582-0.61870.1345-0.00040.6871-0.1813-0.09780.6172-0.01190.691437.888219.764422.2888
280.0699-0.0151-0.02690.02940.1380.0825-0.1166-0.211-0.0842-0.05030.1539-0.32610.1068-0.15890.00010.3973-0.0692-0.09210.4563-0.02770.468828.25014.370625.3625
290.362-0.1444-0.0740.28180.22950.1888-0.44110.5690.26320.3393-0.79960.1439-0.2801-0.2019-0.04280.46-0.1166-0.09410.3915-0.02660.742428.378519.908120.9626
300.0453-0.03140.02580.0099-0.00620.01410.1189-0.21690.1081-0.10960.3742-0.396-0.3059-0.01210.0010.4394-0.0655-0.02210.5599-0.00660.602926.915716.796311.2959
310.02220.0513-0.02250.1258-0.0270.0176-0.0898-0.0120.1257-0.16760.0788-0.1273-0.2708-0.24970.00010.5428-0.0631-0.04380.5164-0.02660.475123.60678.994723.5102
32-0.0040.0016-0.0082-0.0031-0.0170.0292-0.288-0.34080.0937-0.1034-0.1821-0.0218-0.09630.3060.00010.9675-0.0622-0.1640.8755-0.0050.778228.309813.206248.4344
330.0043-0.00090.0060.00870.00160.0085-0.15780.30460.02090.1255-0.22170.1561-0.2185-0.1303-0.00011.0103-0.09070.23770.4678-0.13020.8303-15.157-30.961822.9134
340.01360.01050.00790.02130.00340.0156-0.0878-0.57310.0449-0.5366-0.16890.4569-0.2147-0.0403-0.00020.8277-0.0640.10570.727-0.03930.7705-10.8808-19.522817.1397
350.0520.06320.02210.0653-0.03880.02380.00740.17240.06120.70970.0950.10340.39750.08060.00020.9568-0.04060.06160.44720.04120.54111.5623-26.463636.9861
360.02350.00230.01830.0385-0.00040.0127-0.2959-0.20960.24020.3797-0.10630.6028-0.09240.0473-0.00060.8526-0.01930.35840.60750.02610.8469-11.7449-23.764532.3718
370.080.07350.09180.08470.05850.06240.0749-0.186-0.14760.11240.06570.14570.01990.379500.79910.02160.04590.55430.02750.63375.1244-36.59325.354
380.3307-0.04490.39140.01460.05570.3845-0.04-0.7370.0779-0.30410.49780.17480.0823-0.27870.03790.7459-0.05490.13250.4904-0.02120.6873-6.5617-18.367924.2089
390.0753-0.00650.05320.05650.00650.0506-0.19370.36820.32230.6921-0.20980.0527-0.00730.28550.00020.8738-0.03790.0640.5987-0.06490.6232-0.2462-17.678434.1564
400.07870.11210.01720.1004-0.00410.01940.335-0.08980.0645-0.0731-0.09770.5233-0.4011-0.4356-0.00010.75010.0556-0.09040.6566-0.0130.8264-2.5184-16.451810.2804
410.0102-0.0090.00910.0454-0.03590.02140.2127-0.1534-0.2756-0.3798-0.39860.6551-0.0648-0.6374-0.00020.9157-0.2651-0.03590.9167-0.12040.8271-11.0057-29.60266.2771
420.4163-0.00250.43270.0145-0.17220.5496-0.18440.3415-0.41670.21570.14750.09770.29440.12230.00130.7094-0.08310.06390.4549-0.09510.7559-5.9356-34.287118.4732
430.00850.00690.0140.01860.01490.01860.18630.1520.05960.0879-0.05210.1408-0.29690.225700.7308-0.08940.05060.6371-0.02920.6839.6144-18.353-0.0107
440.0468-0.0619-0.04880.07610.02970.0927-0.05930.3602-0.2107-0.39070.06820.05530.17880.2010.00180.758-0.0718-0.06960.551-0.06620.60130.2257-30.6787-3.3849
450.06680.0936-0.0860.01910.0050.2210.1801-0.1231-0.03120.1587-0.05070.1143-0.1088-0.0250.00010.5144-0.0799-0.05910.4567-0.07610.5397-1.5506-28.182913.319
460.1773-0.1113-0.02790.1206-0.12350.29160.17120.2188-1.0865-0.16770.27010.1885-0.37050.23990.01350.6894-0.1725-0.04450.4593-0.06280.73672.6259-39.60412.1564
470.1882-0.0154-0.05480.0409-0.0010.02950.0471-0.22550.1017-0.17080.18090.23650.17030.5837-0.00020.62990.00310.02510.5003-0.06480.583410.5294-32.61555.4716
480.6758-0.0750.39880.0235-0.10980.2683-0.01520.0787-0.1850.44630.026-0.07660.4046-0.04150.04330.8276-0.15190.16350.3652-0.05350.6428-7.4866-33.625129.5773
490.0422-0.0129-0.00590.00340.02560.03-0.5750.10110.07390.1699-0.16520.4864-0.15850.1534-0.00070.70440.0248-0.14210.79080.11540.977732.5558-9.8536-5.8739
500.45570.43440.03961.11110.06140.0046-0.004-0.32680.18840.6482-0.05130.02020.16140.2280.02820.52880.0213-0.060.7494-0.00030.371450.562-3.8936-10.4027
510.01590.0348-0.01540.0423-0.07020.0524-0.301-0.5298-0.18630.4122-0.0548-0.0917-0.0798-0.0377-0.00010.70990.1578-0.04970.8049-0.02630.486945.472-5.1105-1.6285
520.05240.02470.04020.00650.02110.00690.34110.0624-0.31880.2374-0.5157-0.20560.19540.11670.00010.6690.07390.05770.67860.10610.621852.1071-19.5608-10.5365
530.31310.01840.19610.12610.05420.1043-0.26140.12470.0141-0.31760.26950.0667-0.27660.0707-00.5778-0.0380.08290.6571-0.01070.549245.0865-9.4979-20.5395
540.0038-0.0517-0.0010.04750.06620.05060.24160.10670.28040.38860.07330.0556-0.27570.38180.00010.7123-0.1592-0.050.6814-0.03470.592347.48416.2671-7.6441
550.0141-0.05180.01360.23390.25070.1297-0.1775-0.18480.80120.3158-0.07440.0075-0.1645-0.074700.5862-0.0327-0.03390.82340.09560.677144.19841.053-15.5928
560.0012-0.00410.00260.0085-0.00170.0046-0.47670.0115-0.13170.143-0.1430.3179-0.07150.0394-0.00050.5232-0.1917-0.01371.07410.05130.834127.64050.5037-27.208
570.0129-0.01620.03010.060.01510.02740.0989-0.18120.0306-0.169-0.40390.1266-0.0781-0.07950.00030.9111-0.32210.17821.10380.00940.871624.3679-11.3058-16.7242
580.0139-0.0016-0.02420.01180.0160.03470.1113-0.0517-0.1453-0.21070.4702-0.0850.2741-0.2386-00.87210.00150.22050.79280.1990.920932.1342-18.932-9.3552
590.22180.0759-0.09440.4460.280.17770.05360.228-0.0691-0.3236-0.01810.06030.3789-0.1431-0.00110.4992-0.127-0.12110.6570.06220.486429.005-3.762-33.0932
600.03950.00820.02390.15540.12690.1105-0.0799-0.11770.0312-0.09710.01920.51890.2721-0.23460.0020.794-0.4948-0.15131.1688-0.02570.917127.1115-15.4814-32.3121
610.2678-0.23450.20050.2196-0.05760.0618-0.12430.00930.00870.1101-0.0490.3718-0.0638-0.078800.4598-0.12490.0330.60120.00690.540135.6018-9.1105-21.5877
62-0.006-0.0040.01140.036-0.01220.01540.02230.0256-0.03420.1206-0.18640.55510.34840.0851-0.00020.7672-0.19790.02430.54810.03550.738837.736-19.503-25.5867
630.0276-0.0674-0.04130.05590.1260.097-0.3336-0.03960.0518-0.950.3667-0.03550.15390.044-0.00010.7309-0.1667-0.05050.7833-0.050.482737.7062-11.4812-35.4068
640.0275-0.0572-0.0194-0.030.01030.0056-0.3127-0.15890.25760.01720.14940.2458-0.0274-0.3095-0.00090.68630.08550.01910.67480.10070.530944.8164-14.7088-5.5832
650.07630.0043-0.03320.6309-0.22090.04030.3573-0.0020.1196-0.6179-0.2455-0.08660.3459-0.02820.01910.53340.0662-0.0570.69140.05790.4853-13.5011-4.4415-44.5029
660.0078-0.00590.0119-0.00190.00080.00980.14830.2024-0.1086-0.1081-0.27660.0947-0.0726-0.1557-0.00030.9434-0.1197-0.03641.1205-0.01260.6431-19.1485-2.8982-54.1317
670.5475-0.29360.12120.17310.01990.1423-0.37890.0781-0.4704-0.4993-0.0313-0.31370.48810.0584-0.00110.7818-0.09720.10470.6785-0.06930.5658-17.1879-14.2714-41.9243
680.001-0.01850.00870.19020.14720.08980.018-0.1191-0.0554-0.06760.06410.1256-0.0736-0.14910.00010.6410.09180.07520.63920.03580.5881-14.3123-7.8816-34.1994
690.0069-0.01370.01580.067-0.04030.0151-0.38860.0915-0.4061-0.11370.1438-0.1197-0.086-0.36430.00020.67920.12090.04770.45650.01660.57-9.21858.8027-44.0671
700.0268-0.0136-0.01990.00630.01670.01370.69140.06020.01420.05790.55820.1681-0.4942-0.3511-0.00070.6430.0542-0.02880.78220.10130.7763-23.29393.5315-46.655
710.0021-0.00160.00360.0368-0.01310.0188-0.1461-0.19360.27490.0515-0.1086-0.39170.04050.2632-0.00070.71110.1941-0.03460.7545-0.09580.513-18.84650.685-37.2277
720.055-0.0167-0.04480.00290.00910.01840.11550.02850.164-0.0786-0.0104-1.03730.09620.1298-0.00020.5450.09030.05980.9245-0.05440.77152.92620.1948-29.3617
730.0110.00150.01720.0535-0.04450.0311-0.2573-0.05350.10380.13370.0507-0.20430.49910.20290.00011.20490.33970.30151.1974-0.0080.95482.8243-16.3663-42.2129
740.10110.1856-0.18570.5794-0.54990.5354-0.047-0.087-0.1425-0.0422-0.3547-0.68330.48180.4495-0.35530.45310.1666-0.17160.75720.05990.7210.859-6.0287-21.7551
750.07-0.18460.09610.347-0.18940.0871-0.2361-0.1991-0.31170.28460.0795-0.37280.48420.2587-0.11620.68071.7861-0.57520.93220.49420.74334.6447-17.7022-21.3232
760.0086-0.0027-0.00210.0199-0.00440.0022-0.2146-0.10820.09430.0306-0.26520.0737-0.1011-0.0121-0.00041.45290.56380.2921.40610.20731.24010.6748-23.5961-32.4379
770.1020.2796-0.18221.5771-1.1150.9007-0.3464-0.10210.2238-0.68410.0733-0.53520.2586-0.0282-0.01210.51020.12650.0270.6734-0.01690.5995-6.8716-6.584-32.9362
780.20230.07670.01510.0440.02980.04250.0955-0.4746-0.41710.0815-0.1555-0.63340.26380.3305-0.00270.81370.21590.12240.64660.04220.7977-7.0889-19.7833-26.7602
790.00990.02550.0060.4378-0.11170.0803-0.11540.2855-0.08260.91530.025-0.22520.27720.0859-0.00520.62250.2295-0.02820.72640.05850.6275-7.5564-12.9937-19.4196
800.07140.11490.0160.03710.02480.0238-0.02960.1825-0.2042-0.21670.1211-0.01890.3169-0.0424-0.00010.76940.04850.11450.6196-0.08920.5733-13.858-13.4667-49.8819
810.03020.008-0.02140.5476-0.21150.20740.13420.3084-0.20770.40180.2130.7876-0.4297-0.48510.00390.6980.2428-0.03370.75180.20210.83928.847625.2786-16.7946
820.04930.12-0.01760.2123-0.06330.0157-0.08670.2133-0.1515-0.54920.2620.0172-0.0232-0.33540.00470.74960.1438-0.11920.75440.1510.59536.737427.0925-37.0337
830.09680.0361-0.07870.4099-0.35730.40750.50860.03660.2674-0.1406-0.01720.0941-0.5585-0.23020.0140.82320.1840.17710.78970.13930.776940.890434.0691-26.8139
840.0610.04140.0760.04010.05480.09190.4080.31520.27310.6115-0.0973-0.1445-0.0527-0.6386-0.00190.67040.1332-0.02080.76740.09750.912432.673617.7835-21.9138
850.0138-0.0014-0.00380.02770.00790.01510.0543-0.1744-0.02550.0119-0.3119-0.264-0.0507-0.1650.00010.82070.175-0.20020.83170.10640.893734.176216.6972-33.6791
860.12340.01940.0585-0.02230.0010.04170.31750.03020.1869-0.10220.15540.71580.08130.1853-0.00010.54340.0494-0.0090.62660.06950.639840.563919.5858-24.7957
870.0172-0.00640.00030.05960.01690.02130.4466-0.40740.08440.43110.29430.3113-0.1684-0.0186-0.00020.54150.01520.03930.5806-0.0080.615940.931219.7298-3.7146
880.30620.27220.13180.83090.27840.17810.18430.02720.17280.34770.1321-0.1278-0.6553-0.21370.2310.56020.22120.24140.62180.09080.622335.563933.5553-12.6828
890.0277-0.04560.03580.0426-0.03790.0280.2078-0.1942-0.09350.3870.0195-0.15660.15970.26910.00010.7685-0.0227-0.00840.7449-0.13620.573653.746619.99160.0059
900.0287-0.01120.00130.04280.0105-0.00210.3629-0.21810.58820.10050.02450.21910.1799-0.483-0.0010.9273-0.01340.22030.6682-0.10950.785843.604226.70576.7587
910.6504-0.0313-0.11410.5199-0.11110.60150.4529-0.32190.26840.16630.138-0.3507-0.9296-0.10570.68151.1665-0.00590.27370.6017-0.09870.713647.772936.1771-0.2551
920.4628-0.03670.34510.0063-0.03880.2815-0.45930.11370.4897-0.063-0.0758-0.2092-0.1144-0.3588-0.07181.41490.33530.46260.74510.12211.078738.895839.8327-7.3965
930.0664-0.03880.124-0.0084-0.02350.34230.44680.52620.0048-0.32440.27180.2971-0.18830.03710.01250.49320.04970.03020.5981-0.02530.617343.073322.1541-15.744
940.3651-0.21710.35160.9336-0.11971.37340.4157-0.15770.3226-0.04240.26160.1811-0.1629-0.05930.52551.28950.06910.60920.2860.07380.812945.256939.9269-13.0387
950.08250.00870.03920.00830.00630.0390.22170.368-0.12680.0230.1858-0.1633-0.5492-0.01710.00020.8092-0.14360.1730.6709-0.12520.670955.184232.134-8.1806
960.0237-0.0433-0.02590.35420.00810.0370.1844-0.0197-0.0446-0.33430.24580.3692-0.3167-0.37270.30160.79480.27370.10640.72350.22610.729932.217535.0016-27.6374
970.2205-0.0077-0.05270.168-0.17370.1862-0.3807-0.25120.26190.0402-0.1741-0.5118-0.17470.1376-0.12021.0070.286-0.19690.75640.20561.000941.721-30.857224.4101
980.0764-0.04940.02740.28040.00690.1149-0.52940.3252-0.1735-0.06480.5656-0.16710.28940.4492-0.00430.6391-0.12150.03960.7207-0.10520.62527.7104-24.256211.9431
990.1349-0.22770.15070.42220.01130.0930.14630.09340.0182-0.06520.0157-0.1307-0.0184-0.074700.67780.03280.01240.5889-0.05570.773925.7158-32.894617.2376
1000.03250.01770.00830.013-0.01820.03320.35070.036-0.23450.5903-0.1729-0.1758-0.45570.3010.00020.7114-0.0080.06450.6807-0.00170.997436.0367-15.110123.5072
1010.0785-0.08290.03470.0543-0.0076-0.0042-0.34670.26680.4149-0.5804-0.0579-0.260.13420.0926-0.00060.688-0.07550.03190.7533-0.04920.729629.4121-16.44310.9748
1020.02210.0505-0.04860.15770.02820.0619-0.07420.17740.20320.3649-0.2783-0.486-0.1358-0.043-0.00030.63990.0134-0.14170.5460.00730.615427.7667-18.937830.2882
1030.0067-0.01950.01950.0059-0.0110.0199-0.1259-0.1985-0.22240.0501-0.2344-0.3404-0.0763-0.0035-0.00030.96520.0204-0.24610.71180.13190.875432.2475-27.929841.4468
1040.0260.0048-0.00670.01150.00940.0085-0.09950.208-0.1489-0.01680.09030.1088-0.19820.1493-0.00051.41580.3794-0.36461.01940.12021.390242.9239-36.913333.2599
1050.26380.13540.14180.20380.04950.040.0984-0.1897-0.46040.6641-0.1104-0.15640.13690.08180.09280.83120.0902-0.18450.50890.03180.799224.4784-28.249334.3826
1060.0181-0.01130.01280.02470.02080.0568-0.43630.12960.06960.3780.4916-0.03320.17540.12750.00051.353-0.102-0.28020.73450.07170.763525.7391-29.252850.8201
1070.04360.0319-0.0010.0663-0.0324-0.0008-0.1755-0.1907-0.29990.12220.0148-0.08090.19880.02750.05021.24090.1717-0.33970.64010.18480.998127.1263-40.382939.9869
1080.135-0.0264-0.16990.024-0.01340.1435-0.1074-0.00690.04670.21580.109-0.54940.0691-0.229900.53640.065-0.17730.4420.03640.650826.3897-26.190829.2634
1090.05950.06290.0710.38250.1720.10180.6644-0.1622-0.89850.3352-0.1552-0.35750.4051-0.16530.05540.76280.0692-0.22140.44270.07450.642519.8906-41.294234.609
1100.03570.0274-0.01240.0186-0.02990.01280.1316-0.06410.2310.28050.23670.56680.222-0.17680.00040.7241-0.0465-0.11270.4260.10860.575715.3711-29.530138.027
1110.01490.0139-0.0020.02960.02190.01210.1567-0.0792-0.0781-0.0647-0.2021-0.16920.4532-0.029800.71310.0248-0.08350.5746-0.13050.698326.0787-33.907420.2438
1120.0037-0.0210.01290.0245-0.04660.0358-0.16750.1471-0.0513-0.04330.1009-0.03670.1140.2404-0.00010.74040.17780.1491.0448-0.00541.188238.8713-35.734610.1349
1130.0140.0101-0.00940.0022-0.00620.0056-0.35040.02110.0320.0007-0.03-0.37040.17580.1169-0.0010.95310.0069-0.0930.96050.00560.76957.503230.9293-32.1932
1140.2349-0.33870.11820.2774-0.1730.06390.2111-0.06880.18550.17120.1316-0.4526-0.00750.1516-0.00040.5861-0.16180.00030.7599-0.07870.7845-2.618822.9253-22.441
1150.0696-0.0638-0.00841.0536-1.08251.49510.3834-0.1821-0.17640.70670.0284-0.841-0.69971.23190.07840.6789-0.2361-0.02820.8874-0.19560.96041.727629.4817-18.8069
1160.0761-0.15980.26010.3487-0.42890.66960.3818-0.1667-0.0496-0.05440.2059-0.2164-0.96280.03440.04550.8574-0.06350.18120.6622-0.04910.7024-11.139332.0586-27.8757
1170.0343-0.0570.0380.0743-0.03770.03210.3522-0.1719-0.3353-0.1293-0.0449-0.158-0.02210.05710.00030.53-0.0287-0.09740.86120.01240.7549-0.163712.1186-25.7718
1180.11770.0249-0.00510.0299-0.00730.02490.23160.0588-0.05120.07760.274-0.53210.0058-0.0141-0.00150.6972-0.0192-0.060.7603-0.05610.7445-6.551619.0058-19.0066
1190.4411-0.08480.57980.0513-0.15740.80450.6053-0.03770.2239-0.40890.2602-0.0765-0.21840.12430.10240.7594-0.0820.26440.6424-0.06940.8772-7.182419.7873-46.1818
1200.09980.1225-0.03650.0771-0.08490.0350.18880.34080.698-0.37710.0712-0.4353-0.20830.27320.48750.8427-0.86610.77350.5369-0.01481.00872.582935.7874-38.0407
1210.03630.02790.05060.03610.01810.06070.34320.14760.1841-0.51270.2514-0.4593-0.2335-0.01780.00190.799-0.07290.09080.55410.04040.6123-19.387422.5207-47.5286
1220.52570.46850.41660.41060.35430.3263-0.13430.4421-0.0036-0.26610.0319-0.3829-0.25560.14940.11721.30760.09380.2180.62560.16020.6589-11.519130.1227-57.0521
1230.37750.02990.08420.0268-0.01560.06990.00050.14270.4989-0.1046-0.1479-0.1566-0.39380.07420.18491.4646-0.8840.3486-1.9088-0.71910.6892-9.405539.9574-46.146
1240.994-0.0540.57770.0122-0.06290.33620.3833-0.3394-0.16050.0218-0.038-0.329-0.6550.1480.14710.6562-0.11130.2030.5298-0.17510.5816-8.412625.5404-35.4733
1251.4249-0.20371.15490.84450.2151.8170.8149-0.05720.2632-0.46550.2099-0.0853-0.16620.16850.79361.5266-0.16850.5330.3504-0.0140.7478-13.645740.0205-38.0805
1260.0443-0.04080.04680.032-0.06770.05980.34130.12570.216-0.20020.0049-0.0867-0.471-0.63360.00010.76770.10350.16190.56070.10270.6415-21.140133.2447-42.4511
1270.02340.00910.01890.0011-0.00030.015-0.0796-0.0257-0.040.026-0.01590.0422-0.1782-0.0235-0.12620.8203-0.10910.36350.4545-0.21750.5838-11.319730.7601-28.2365
1280.0041-0.02590.0253-0.0037-0.01130.0281-0.07780.2450.077-0.08660.3161-0.1297-0.2660.55990.00041.0032-0.13980.15651.1129-0.11140.96947.725633.7686-20.5014
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 3:16)A3 - 16
2X-RAY DIFFRACTION2(chain A and resid 17:36)A17 - 36
3X-RAY DIFFRACTION3(chain A and resid 37:61)A37 - 61
4X-RAY DIFFRACTION4(chain A and resid 62:97)A62 - 97
5X-RAY DIFFRACTION5(chain A and resid 98:107)A98 - 107
6X-RAY DIFFRACTION6(chain A and resid 108:115)A108 - 115
7X-RAY DIFFRACTION7(chain A and resid 116:127)A116 - 127
8X-RAY DIFFRACTION8(chain A and resid 128:134)A128 - 134
9X-RAY DIFFRACTION9(chain A and resid 135:150)A135 - 150
10X-RAY DIFFRACTION10(chain A and resid 151:175)A151 - 175
11X-RAY DIFFRACTION11(chain A and resid 176:203)A176 - 203
12X-RAY DIFFRACTION12(chain A and resid 204:210)A204 - 210
13X-RAY DIFFRACTION13(chain A and resid 211:233)A211 - 233
14X-RAY DIFFRACTION14(chain A and resid 234:245)A234 - 245
15X-RAY DIFFRACTION15(chain A and resid 246:262)A246 - 262
16X-RAY DIFFRACTION16(chain A and resid 263:285)A263 - 285
17X-RAY DIFFRACTION17(chain B and resid 3:27)B3 - 27
18X-RAY DIFFRACTION18(chain B and resid 28:36)B28 - 36
19X-RAY DIFFRACTION19(chain B and resid 37:61)B37 - 61
20X-RAY DIFFRACTION20(chain B and resid 62:91)B62 - 91
21X-RAY DIFFRACTION21(chain B and resid 92:105)B92 - 105
22X-RAY DIFFRACTION22(chain B and resid 106:118)B106 - 118
23X-RAY DIFFRACTION23(chain B and resid 119:132)B119 - 132
24X-RAY DIFFRACTION24(chain B and resid 133:164)B133 - 164
25X-RAY DIFFRACTION25(chain B and resid 165:175)B165 - 175
26X-RAY DIFFRACTION26(chain B and resid 176:202)B176 - 202
27X-RAY DIFFRACTION27(chain B and resid 203:214)B203 - 214
28X-RAY DIFFRACTION28(chain B and resid 215:236)B215 - 236
29X-RAY DIFFRACTION29(chain B and resid 237:245)B237 - 245
30X-RAY DIFFRACTION30(chain B and resid 246:258)B246 - 258
31X-RAY DIFFRACTION31(chain B and resid 259:271)B259 - 271
32X-RAY DIFFRACTION32(chain B and resid 272:285)B272 - 285
33X-RAY DIFFRACTION33(chain C and resid 3:7)C3 - 7
34X-RAY DIFFRACTION34(chain C and resid 8:17)C8 - 17
35X-RAY DIFFRACTION35(chain C and resid 18:33)C18 - 33
36X-RAY DIFFRACTION36(chain C and resid 34:46)C34 - 46
37X-RAY DIFFRACTION37(chain C and resid 47:81)C47 - 81
38X-RAY DIFFRACTION38(chain C and resid 82:95)C82 - 95
39X-RAY DIFFRACTION39(chain C and resid 96:114)C96 - 114
40X-RAY DIFFRACTION40(chain C and resid 115:129)C115 - 129
41X-RAY DIFFRACTION41(chain C and resid 130:142)C130 - 142
42X-RAY DIFFRACTION42(chain C and resid 143:160)C143 - 160
43X-RAY DIFFRACTION43(chain C and resid 161:174)C161 - 174
44X-RAY DIFFRACTION44(chain C and resid 175:206)C175 - 206
45X-RAY DIFFRACTION45(chain C and resid 207:235)C207 - 235
46X-RAY DIFFRACTION46(chain C and resid 236:245)C236 - 245
47X-RAY DIFFRACTION47(chain C and resid 246:263)C246 - 263
48X-RAY DIFFRACTION48(chain C and resid 264:285)C264 - 285
49X-RAY DIFFRACTION49(chain D and resid 3:11)D3 - 11
50X-RAY DIFFRACTION50(chain D and resid 12:31)D12 - 31
51X-RAY DIFFRACTION51(chain D and resid 32:47)D32 - 47
52X-RAY DIFFRACTION52(chain D and resid 48:64)D48 - 64
53X-RAY DIFFRACTION53(chain D and resid 65:91)D65 - 91
54X-RAY DIFFRACTION54(chain D and resid 92:105)D92 - 105
55X-RAY DIFFRACTION55(chain D and resid 106:124)D106 - 124
56X-RAY DIFFRACTION56(chain D and resid 125:131)D125 - 131
57X-RAY DIFFRACTION57(chain D and resid 132:140)D132 - 140
58X-RAY DIFFRACTION58(chain D and resid 141:153)D141 - 153
59X-RAY DIFFRACTION59(chain D and resid 154:191)D154 - 191
60X-RAY DIFFRACTION60(chain D and resid 192:205)D192 - 205
61X-RAY DIFFRACTION61(chain D and resid 206:235)D206 - 235
62X-RAY DIFFRACTION62(chain D and resid 236:245)D236 - 245
63X-RAY DIFFRACTION63(chain D and resid 246:264)D246 - 264
64X-RAY DIFFRACTION64(chain D and resid 265:285)D265 - 285
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66X-RAY DIFFRACTION66(chain E and resid 32:39)E32 - 39
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68X-RAY DIFFRACTION68(chain E and resid 72:89)E72 - 89
69X-RAY DIFFRACTION69(chain E and resid 90:99)E90 - 99
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71X-RAY DIFFRACTION71(chain E and resid 110:117)E110 - 117
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74X-RAY DIFFRACTION74(chain E and resid 152:188)E152 - 188
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76X-RAY DIFFRACTION76(chain E and resid 206:212)E206 - 212
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79X-RAY DIFFRACTION79(chain E and resid 248:265)E248 - 265
80X-RAY DIFFRACTION80(chain E and resid 266:285)E266 - 285
81X-RAY DIFFRACTION81(chain F and resid 3:17)F3 - 17
82X-RAY DIFFRACTION82(chain F and resid 18:36)F18 - 36
83X-RAY DIFFRACTION83(chain F and resid 37:83)F37 - 83
84X-RAY DIFFRACTION84(chain F and resid 84:96)F84 - 96
85X-RAY DIFFRACTION85(chain F and resid 97:107)F97 - 107
86X-RAY DIFFRACTION86(chain F and resid 108:121)F108 - 121
87X-RAY DIFFRACTION87(chain F and resid 122:132)F122 - 132
88X-RAY DIFFRACTION88(chain F and resid 133:162)F133 - 162
89X-RAY DIFFRACTION89(chain F and resid 163:179)F163 - 179
90X-RAY DIFFRACTION90(chain F and resid 180:190)F180 - 190
91X-RAY DIFFRACTION91(chain F and resid 191:206)F191 - 206
92X-RAY DIFFRACTION92(chain F and resid 207:214)F207 - 214
93X-RAY DIFFRACTION93(chain F and resid 215:233)F215 - 233
94X-RAY DIFFRACTION94(chain F and resid 234:246)F234 - 246
95X-RAY DIFFRACTION95(chain F and resid 247:263)F247 - 263
96X-RAY DIFFRACTION96(chain F and resid 264:285)F264 - 285
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98X-RAY DIFFRACTION98(chain G and resid 12:34)G12 - 34
99X-RAY DIFFRACTION99(chain G and resid 35:86)G35 - 86
100X-RAY DIFFRACTION100(chain G and resid 87:93)G87 - 93
101X-RAY DIFFRACTION101(chain G and resid 94:110)G94 - 110
102X-RAY DIFFRACTION102(chain G and resid 111:128)G111 - 128
103X-RAY DIFFRACTION103(chain G and resid 129:136)G129 - 136
104X-RAY DIFFRACTION104(chain G and resid 137:143)G137 - 143
105X-RAY DIFFRACTION105(chain G and resid 144:173)G144 - 173
106X-RAY DIFFRACTION106(chain G and resid 174:193)G174 - 193
107X-RAY DIFFRACTION107(chain G and resid 194:213)G194 - 213
108X-RAY DIFFRACTION108(chain G and resid 214:236)G214 - 236
109X-RAY DIFFRACTION109(chain G and resid 237:252)G237 - 252
110X-RAY DIFFRACTION110(chain G and resid 253:264)G253 - 264
111X-RAY DIFFRACTION111(chain G and resid 265:271)G265 - 271
112X-RAY DIFFRACTION112(chain G and resid 272:285)G272 - 285
113X-RAY DIFFRACTION113(chain H and resid 3:8)H3 - 8
114X-RAY DIFFRACTION114(chain H and resid 9:31)H9 - 31
115X-RAY DIFFRACTION115(chain H and resid 32:61)H32 - 61
116X-RAY DIFFRACTION116(chain H and resid 62:89)H62 - 89
117X-RAY DIFFRACTION117(chain H and resid 90:103)H90 - 103
118X-RAY DIFFRACTION118(chain H and resid 104:118)H104 - 118
119X-RAY DIFFRACTION119(chain H and resid 119:132)H119 - 132
120X-RAY DIFFRACTION120(chain H and resid 133:157)H133 - 157
121X-RAY DIFFRACTION121(chain H and resid 158:178)H158 - 178
122X-RAY DIFFRACTION122(chain H and resid 179:193)H179 - 193
123X-RAY DIFFRACTION123(chain H and resid 194:213)H194 - 213
124X-RAY DIFFRACTION124(chain H and resid 214:236)H214 - 236
125X-RAY DIFFRACTION125(chain H and resid 237:248)H237 - 248
126X-RAY DIFFRACTION126(chain H and resid 249:263)H249 - 263
127X-RAY DIFFRACTION127(chain H and resid 264:269)H264 - 269
128X-RAY DIFFRACTION128(chain H and resid 270:285)H270 - 285

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