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- PDB-6z9g: Structure of [NiFeSe] hydrogenase G491A variant from Desulfovibri... -

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Basic information

Entry
Database: PDB / ID: 6z9g
TitleStructure of [NiFeSe] hydrogenase G491A variant from Desulfovibrio vulgaris Hildenborough pressurized with Oxygen gas - structure G491A-O2
Components(Periplasmic [NiFeSe] hydrogenase, ...) x 2
KeywordsOXIDOREDUCTASE / Hydrogenase / Selenium / gas channels / high-pressure derivatization
Function / homology
Function and homology information


cytochrome-c3 hydrogenase / cytochrome-c3 hydrogenase activity / ferredoxin hydrogenase complex / [Ni-Fe] hydrogenase complex / ferredoxin hydrogenase activity / anaerobic respiration / 3 iron, 4 sulfur cluster binding / nickel cation binding / 4 iron, 4 sulfur cluster binding / periplasmic space ...cytochrome-c3 hydrogenase / cytochrome-c3 hydrogenase activity / ferredoxin hydrogenase complex / [Ni-Fe] hydrogenase complex / ferredoxin hydrogenase activity / anaerobic respiration / 3 iron, 4 sulfur cluster binding / nickel cation binding / 4 iron, 4 sulfur cluster binding / periplasmic space / electron transfer activity / metal ion binding / membrane
Similarity search - Function
: / : / [NiFe]-hydrogenase, small subunit / Cytochrome-c3 hydrogenase, C-terminal / [NiFe]-hydrogenase, small subunit, C-terminal domain superfamily / NiFe/NiFeSe hydrogenase small subunit C-terminal / Nickel-dependent hydrogenases large subunit signature 1. / Nickel-dependent hydrogenases large subunit signature 2. / [NiFe]-hydrogenase, small subunit, N-terminal domain superfamily / Nickel-dependent hydrogenase, large subunit, nickel binding site ...: / : / [NiFe]-hydrogenase, small subunit / Cytochrome-c3 hydrogenase, C-terminal / [NiFe]-hydrogenase, small subunit, C-terminal domain superfamily / NiFe/NiFeSe hydrogenase small subunit C-terminal / Nickel-dependent hydrogenases large subunit signature 1. / Nickel-dependent hydrogenases large subunit signature 2. / [NiFe]-hydrogenase, small subunit, N-terminal domain superfamily / Nickel-dependent hydrogenase, large subunit, nickel binding site / Nickel-dependent hydrogenase, large subunit / Nickel-dependent hydrogenase / Cytochrome-c3 Hydrogenase; chain B / Cytochrome-c3 Hydrogenase, chain B / Twin-arginine translocation pathway, signal sequence, bacterial/archaeal / NADH:ubiquinone oxidoreductase-like, 20kDa subunit / NADH ubiquinone oxidoreductase, 20 Kd subunit / [NiFe]-hydrogenase, large subunit / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
oxygen-damaged SF4 / CARBONMONOXIDE-(DICYANO) IRON / : / HYDROSULFURIC ACID / NICKEL (II) ION / IRON/SULFUR CLUSTER / Periplasmic [NiFe] hydrogenase large subunit / cytochrome-c3 hydrogenase
Similarity search - Component
Biological speciesDesulfovibrio vulgaris (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.76 Å
AuthorsZacarias, S. / Temporao, A. / Carpentier, P. / van der Linden, P. / Pereira, I.A.C. / Matias, P.M.
Funding support Portugal, 2items
OrganizationGrant numberCountry
Fundacao para a Ciencia e a TecnologiaPTDC/BBB-BEP/2885/2014 Portugal
Fundacao para a Ciencia e a TecnologiaLISBOA-01-0145-FEDER-007660 Portugal
CitationJournal: J.Biol.Inorg.Chem. / Year: 2020
Title: Exploring the gas access routes in a [NiFeSe] hydrogenase using crystals pressurized with krypton and oxygen.
Authors: Zacarias, S. / Temporao, A. / Carpentier, P. / van der Linden, P. / Pereira, I.A.C. / Matias, P.M.
History
DepositionJun 3, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 9, 2020Provider: repository / Type: Initial release
Revision 1.1Sep 16, 2020Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2Sep 30, 2020Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Jan 24, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Periplasmic [NiFeSe] hydrogenase, small subunit
B: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
C: Periplasmic [NiFeSe] hydrogenase, small subunit
D: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
E: Periplasmic [NiFeSe] hydrogenase, small subunit
F: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
G: Periplasmic [NiFeSe] hydrogenase, small subunit
H: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
hetero molecules


Theoretical massNumber of molelcules
Total (without water)341,54144
Polymers334,5078
Non-polymers7,03436
Water17,042946
1
A: Periplasmic [NiFeSe] hydrogenase, small subunit
B: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,38511
Polymers83,6272
Non-polymers1,7599
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Periplasmic [NiFeSe] hydrogenase, small subunit
D: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,38511
Polymers83,6272
Non-polymers1,7599
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: Periplasmic [NiFeSe] hydrogenase, small subunit
F: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,38511
Polymers83,6272
Non-polymers1,7599
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
G: Periplasmic [NiFeSe] hydrogenase, small subunit
H: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,38511
Polymers83,6272
Non-polymers1,7599
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)120.306, 93.815, 126.951
Angle α, β, γ (deg.)90.000, 105.201, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 7 through 20 or resid 22...
d_2ens_1(chain "C" and (resid 7 through 20 or resid 22...
d_3ens_1(chain "E" and (resid 7 through 20 or resid 22...
d_4ens_1(chain "G" and (resid 7 through 20 or resid 22...
d_1ens_2(chain "B" and (resid 15 through 74 or resid 76...
d_2ens_2(chain "D" and (resid 15 through 74 or resid 76...
d_3ens_2(chain "F" and (resid 15 through 74 or resid 76...
d_4ens_2(chain "H" and (resid 15 through 74 or resid 76...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1ARGGLYA1 - 14
d_12ens_1SERSERA17
d_13ens_1VALALAA20 - 54
d_14ens_1GLUILEA58 - 75
d_15ens_1GLYPROA78 - 241
d_16ens_1THRALAA245 - 285
d_17ens_1FS4FS4B
d_18ens_1FS4FS4C
d_21ens_1ARGGLYL1 - 14
d_22ens_1SERSERL17
d_23ens_1VALALAL20 - 54
d_24ens_1GLUILEL58 - 75
d_25ens_1GLYPROL78 - 241
d_26ens_1THRALAL245 - 285
d_27ens_1FS4FS4M
d_28ens_1FS4FS4N
d_31ens_1ARGGLYW1 - 14
d_32ens_1SERSERW17
d_33ens_1VALALAW20 - 54
d_34ens_1GLUILEW58 - 75
d_35ens_1GLYPROW78 - 241
d_36ens_1THRALAW245 - 285
d_37ens_1FS4FS4X
d_38ens_1FS4FS4Y
d_41ens_1ARGGLYG1 - 14
d_42ens_1SERSERG17
d_43ens_1VALALAG20 - 54
d_44ens_1GLUILEG58 - 75
d_45ens_1GLYPROG78 - 241
d_46ens_1THRALAG245 - 285
d_11ens_2GLYILEF1 - 60
d_12ens_2GLYGLYF63
d_13ens_2VALTYRF65 - 150
d_14ens_2GLUVALF154 - 194
d_15ens_2TYRASPF198 - 264
d_16ens_2PROTYRF268 - 378
d_17ens_2LEUPROF382 - 484
d_18ens_2LEULEUF488
d_19ens_2ALAHISF492 - 496
d_110ens_2FCOFCOG
d_111ens_2FE2FE2I
d_21ens_2GLYILEQ1 - 60
d_22ens_2GLYGLYQ63
d_23ens_2VALTYRQ65 - 150
d_24ens_2GLUVALQ154 - 194
d_25ens_2TYRASPQ196 - 262
d_26ens_2PROTYRQ266 - 376
d_27ens_2LEUPROQ380 - 482
d_28ens_2LEULEUQ486
d_29ens_2ALAHISQ490 - 494
d_31ens_2GLYILEF1 - 60
d_32ens_2GLYGLYF63
d_33ens_2VALTYRF65 - 150
d_34ens_2GLUVALF154 - 194
d_35ens_2TYRASPF198 - 264
d_36ens_2PROTYRF268 - 378
d_37ens_2LEUPROF382 - 484
d_38ens_2LEULEUF488
d_39ens_2ALAHISF492 - 496
d_41ens_2GLYILEH1 - 60
d_42ens_2GLYGLYH63
d_43ens_2VALTYRH65 - 150
d_44ens_2GLUVALH154 - 194
d_45ens_2TYRASPH196 - 262
d_46ens_2PROTYRH266 - 376
d_47ens_2LEUPROH380 - 482
d_48ens_2LEULEUH486
d_49ens_2ALAHISH490 - 494

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(0.994268599537, -0.106529527578, -0.00902284477874), (0.106786185731, 0.993641298596, 0.0356886573341), (0.00516357539729, -0.0364476265253, 0.999322224315)43.6514406623, 8.86111628448, 62.018994567
2given(0.991138853673, -0.112062862342, 0.0713140071967), (0.106361238448, 0.991162015892, 0.0792789077122), (-0.0795679564561, -0.0709913595862, 0.994298329059)-7.89222256592, 13.521029641, 57.3504343573
3given(0.973249880701, -0.221145698909, 0.0622836220024), (0.214351159034, 0.971594018424, 0.10029279128), (-0.0826937140065, -0.0842593805836, 0.993006599398)68.3435070572, 21.4227746779, -4.03878454569
4given(0.994387660406, -0.105723650206, -0.00396113873801), (0.105794426133, 0.993958811312, 0.0292133670661), (0.000848664950427, -0.029468478129, 0.999565349822)44.1483641572, 8.14377975763, 61.7855365001
5given(0.991318952371, -0.107980803671, 0.0750125370153), (0.102253613417, 0.991819576757, 0.0764076285716), (-0.0826494598538, -0.0680740273473, 0.994250971127)-7.61032652436, 12.9832628313, 57.1497952946
6given(0.973964689103, -0.215234750104, 0.0711813650305), (0.207748448363, 0.973081588242, 0.0997637450565), (-0.0907379004737, -0.0823785468003, 0.992461791932)69.3734293801, 20.9745638649, -4.49728044302

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Components

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Periplasmic [NiFeSe] hydrogenase, ... , 2 types, 8 molecules ACEGBDFH

#1: Protein
Periplasmic [NiFeSe] hydrogenase, small subunit


Mass: 30261.568 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / DSM 644 / NCIMB 8303) (bacteria)
Strain: Hildenborough / ATCC 29579 / DSM 644 / NCIMB 8303 / Gene: hysB, DVU_1917
Production host: Desulfovibrio vulgaris str. Hildenborough (bacteria)
References: UniProt: Q72AS4, ferredoxin hydrogenase
#2: Protein
Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing


Mass: 53365.086 Da / Num. of mol.: 4 / Mutation: G491A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / DSM 644 / NCIMB 8303) (bacteria)
Strain: Hildenborough / ATCC 29579 / DSM 644 / NCIMB 8303 / Gene: hysA, DVU_1918
Production host: Desulfovibrio vulgaris str. Hildenborough (bacteria)
References: UniProt: Q72AS3, ferredoxin hydrogenase

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Non-polymers , 8 types, 982 molecules

#3: Chemical
ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Fe4S4
#4: Chemical
ChemComp-6ML / oxygen-damaged SF4


Mass: 383.639 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe4O2S4
#5: Chemical
ChemComp-FCO / CARBONMONOXIDE-(DICYANO) IRON


Mass: 135.890 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3FeN2O
#6: Chemical
ChemComp-NI / NICKEL (II) ION


Mass: 58.693 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ni
#7: Chemical
ChemComp-FE2 / FE (II) ION


Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#8: Chemical
ChemComp-H2S / HYDROSULFURIC ACID / HYDROGEN SULFIDE


Mass: 34.081 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: H2S
#9: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 946 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 1.75 Å3/Da / Density % sol: 29.6 % / Description: thin plate
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.6 / Details: 20% PEG 1500 (w/v) and 0.1 mM Tris-HCl pH 7.6

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.9677 Å
DetectorType: DECTRIS EIGER X 4M / Detector: PIXEL / Date: Sep 27, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9677 Å / Relative weight: 1
ReflectionResolution: 1.76→74.48 Å / Num. obs: 189459 / % possible obs: 70.4 % / Redundancy: 4.5 % / Biso Wilson estimate: 25.6 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.114 / Rpim(I) all: 0.06 / Net I/σ(I): 7.4
Reflection shellResolution: 1.76→1.93 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.814 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 8187 / CC1/2: 0.676 / Rpim(I) all: 0.459 / % possible all: 12.7

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Processing

Software
NameVersionClassification
PHENIX1.18.2_3874refinement
XDSdata reduction
STARANISOdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5JSK

5jsk


Resolution: 1.76→61.2 Å / SU ML: 0.2234 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 27.7786
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
Details: Hydrogen atoms were included in calculated positions, solvent molecules were added manually in COOT using 2|Fo|-|Fc| and |Fo|-|Fc| maps and occupancy factors were refined for disordered ...Details: Hydrogen atoms were included in calculated positions, solvent molecules were added manually in COOT using 2|Fo|-|Fc| and |Fo|-|Fc| maps and occupancy factors were refined for disordered residues; TLS rigid body refinement of atomic displacement parameters were refined; Non-crystallographic symmetry restraints were used and weight optimization was applied to lower the gap between the R-factor and the R-free.
RfactorNum. reflection% reflection
Rfree0.2397 9477 5.01 %
Rwork0.192 179842 -
obs0.1944 189319 70.29 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 26.77 Å2
Refinement stepCycle: LAST / Resolution: 1.76→61.2 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23300 0 180 946 24426
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005824342
X-RAY DIFFRACTIONf_angle_d0.945533146
X-RAY DIFFRACTIONf_chiral_restr0.05463610
X-RAY DIFFRACTIONf_plane_restr0.00574296
X-RAY DIFFRACTIONf_dihedral_angle_d13.97079082
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.369083439744
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.360289792437
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.452066575521
ens_2d_2FX-RAY DIFFRACTIONTorsion NCS0.37736445159
ens_2d_3FX-RAY DIFFRACTIONTorsion NCS0.326626159852
ens_2d_4FX-RAY DIFFRACTIONTorsion NCS0.417596874406
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.76-1.780.3998200.3657272X-RAY DIFFRACTION3.28
1.78-1.80.2184200.3498406X-RAY DIFFRACTION4.78
1.8-1.820.3381190.3207541X-RAY DIFFRACTION6.24
1.82-1.850.3877430.301777X-RAY DIFFRACTION9.19
1.85-1.870.3685520.31051253X-RAY DIFFRACTION14.58
1.87-1.90.2977810.29111714X-RAY DIFFRACTION20.15
1.9-1.920.32191240.29292274X-RAY DIFFRACTION26.66
1.92-1.950.28941600.28973010X-RAY DIFFRACTION35.48
1.95-1.980.30621900.27073637X-RAY DIFFRACTION42.92
1.98-2.010.29962370.26884455X-RAY DIFFRACTION52.54
2.01-2.050.30212680.25345394X-RAY DIFFRACTION63.25
2.05-2.090.29652930.25016206X-RAY DIFFRACTION72.23
2.09-2.130.27953440.2447033X-RAY DIFFRACTION82.92
2.13-2.170.28354090.23477897X-RAY DIFFRACTION92.79
2.17-2.220.30434530.22848400X-RAY DIFFRACTION98.61
2.22-2.270.27624510.21798508X-RAY DIFFRACTION99.53
2.27-2.330.27914230.21488441X-RAY DIFFRACTION99.76
2.33-2.390.2574470.21148531X-RAY DIFFRACTION99.67
2.39-2.460.24664750.20648459X-RAY DIFFRACTION99.7
2.46-2.540.25255110.19698435X-RAY DIFFRACTION99.61
2.54-2.630.25064690.18948449X-RAY DIFFRACTION99.52
2.63-2.730.25624850.19368454X-RAY DIFFRACTION99.52
2.73-2.860.24534330.19538496X-RAY DIFFRACTION99.43
2.86-3.010.23434650.19488463X-RAY DIFFRACTION99.16
3.01-3.20.26274110.19358422X-RAY DIFFRACTION98.62
3.2-3.440.2233890.18257905X-RAY DIFFRACTION91.77
3.44-3.790.22024810.16228147X-RAY DIFFRACTION95.95
3.79-4.340.18594360.1458599X-RAY DIFFRACTION99.88
4.34-5.470.18324450.14298661X-RAY DIFFRACTION99.89
5.47-61.20.21034430.17928603X-RAY DIFFRACTION98.07
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)
10.103057480970.04225061820170.03504723228520.05931352081090.03607244622320.230335515026-0.0275439953247-0.0720093001565-0.03402226394740.0370564804199-0.0560873864364-0.04026102467940.316115706408-0.106147021021-0.351355511060.205687997136-0.03066810386780.009348146243060.08354947521850.02042093630240.103780570084-51.21889559557.0576777589-98.6946260454
20.06901977499550.01501624358120.007516422606020.07770637771120.02831180452210.00876377457180.01276566443-0.008881406942450.01356755805690.0510453391921-0.0527983737660.1065687668770.102381372586-0.191385071236-0.1319247102920.0556318299564-0.1604712481020.03903993096430.3370138237720.003466106096940.106355092605-64.989083026311.038808196-117.64030553
30.1783176978310.0475690270926-0.1524074510960.107217512878-0.00770241006030.2905978196940.0221695416062-0.002022695243670.08208684977320.04974214068580.004225625190930.00445970564925-0.09900386212890.06988414824460.05587179554020.0890162908326-0.00985735410245-0.01270989961970.0601868089190.01495200664880.08691509532-44.409370634922.3850576813-110.102097018
40.0106512340895-0.0061702860109-0.0001504901698370.0138454705140.004832989894750.00860911689476-0.0464650304211-0.00771776408080.1288108830050.0276957435410.00100579289699-0.0191003987778-0.04239074785440.0870789368923-0.007856832727670.224314076268-0.0880817307799-0.0141820306670.202022110256-0.02124459830750.160323517626-31.49610274531.4180241455-103.550141722
50.00433310549105-0.0193737354118-0.01354494713710.06171542123020.03656351108950.122333574239-0.0170541567207-0.01911242187340.03236164569970.03816545095330.0397687770799-0.04246026535290.03951715234580.2732449339820.04091589432140.09426155397180.05312536726660.02389606289870.3292369243640.0554506948540.133358156402-25.879512350114.7132880888-119.966401286
60.108793322085-0.0392047718826-0.03927368566060.02237994794390.01253940940930.2316121409040.007598179702170.007864738403560.1081552684510.00708583491236-0.0185288084169-0.0597932364319-0.0806095114170.230408619564-0.01884389862160.0823171363592-0.0342334108627-0.006708197984840.1414415701410.008632768137390.12701909291-32.704537672422.259036977-112.271261023
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310.03748140300120.002988500901380.01965364331490.0463511733037-0.01852599308970.0907357473519-0.0640834072028-0.06963496265340.05862571587730.00917438972499-0.00820716461422-0.0432684938234-0.04593317100730.0803998622419-0.1076145872280.05704157074920.000261773909826-0.01088362178640.144777312678-0.02166185913280.146842568911-48.122281967615.9383333772-46.5551977475
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330.0466280158419-0.0313473662320.003998709748420.0208431018454-0.001830527899260.000660349155889-0.0102053233515-0.0271295427273-0.02012920228620.001653928323190.01037906816330.0272989078631-0.04747011785380.0209514499853-0.005297851993350.230532545588-0.0617717879712-0.02722846825230.133912794306-0.01011569207160.085615289520515.046022121613.3088487949-89.0978702736
340.00515393150521-0.02030746388740.005167442676160.1044323830670.0009206892874020.0161146797585-0.0603939508305-0.05762309909440.00954719381120.0335320251619-0.083845154385-0.001815690930280.0286143850525-0.0256573024066-0.04736718413250.1155800548060.0389172857293-0.003567638654830.124512419678-0.005904098267260.076715780888315.05280799483.76305075361-97.33494797
350.05820304434890.01871556646830.06603432034160.05352779391890.03796295901870.1161021814370.00158213039368-0.02459652229110.0170665957921-0.0255764106242-0.0696183647342-0.05179706716120.107563799725-0.0468961915225-0.08935695132420.17037361885-0.02092069188260.002358364797160.0674447838310.001824194854790.1037193597259.456270976050.0503500923375-102.739951624
360.02450206722650.0163109024675-0.03240258483090.0155177228444-0.02122200524220.04077337541390.0405688147421-0.0403705798565-0.02673875256340.0102509415332-0.02124655031140.0207398593091-0.0211772635681-0.05410191594980.01564138502680.09241496513140.0303193538740.02758062427450.3100337924430.04267903641810.115946020203-8.538928712455.67558729652-97.5216893896
370.009342166283930.0277964673479-0.005080063497710.110638882052-0.02381967805140.00747240757323-0.029317127125-0.08555448484960.00595330453679-0.06626064304090.07734155563530.0862515399493-0.00632868947143-0.2642902950850.01037009185120.1186215712530.0040772927312-0.02333791657030.312493088140.004848679179590.145797572342-6.740622296058.24678903056-123.945759533
380.0197533488405-0.001856684299420.00771035960620.01702888604130.002483549690040.00350014463119-0.0123691702330.0189075947516-0.0123934867613-0.006169101313060.0036935108582-0.003834796724550.0216858923977-0.0234406028155-0.006835150827510.116514266546-0.0550434843295-0.008217530503750.0892245793509-0.02657967290030.06281342148813.890427977362.96156102644-123.417255591
390.02677173382120.006508166772290.003864463533160.01559135707660.001867312982630.0002858275424350.0161472921785-0.0123317164668-0.02977761435370.0184604986903-0.02437050470560.0131759081841-0.02312823474470.0583145775061-0.01197254082350.146961141369-0.152903352696-0.05168110525040.273296715499-0.0149012522230.1184933839230.706226630117.5147735499-96.3383655548
400.0447085134307-0.006843302583960.003391187152380.0387811719812-0.0371173591140.0350535301146-0.0653977407913-0.01634307203450.03982146796610.0345993635539-0.01791221239390.0164418116851-0.225958604210.0315499396985-0.160390197090.179982999194-0.0274072892011-0.0266476984227-0.200382056399-0.02539490731290.02984354352614.487117090616.7439502135-122.142285789
410.00511080212101-0.00337757067297-0.01241817936490.00185661266373-0.002175860475140.02834506876280.0805444462772-0.01437773931620.03146397896010.0235885395731-0.03023496174440.0105248592492-0.13015338497-0.01005512045240.08967444937360.5309093853230.0921999371502-0.02163624967540.0403297771701-0.0745508069810.1027989568269.7757780825429.4841991414-99.0589458599
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430.01161910851060.01301219854020.009321874113060.008663526728110.00616483249630.00835108586953-0.0372435108081-0.009291565727640.03109686338940.0482809961423-0.01869610835160.000107307800188-0.0712157357240.0309061745025-0.06574579096440.540797056435-0.213618342411-0.07325641010610.184999546728-0.02074557011120.19332291964924.572199120534.7179329896-107.00262002
440.00708594218170.001286944717690.03073546231310.001615654416860.01207174887210.130647922731-0.0636439573232-0.0289682898865-0.0200043548374-0.06520700318930.0332375859396-0.0756821161167-0.1435477000490.308754813987-0.02773538027380.170960037496-0.1125530638030.03460146330780.3913510025550.05446243971740.14780212958832.911052980416.5790484701-119.437933083
450.03796117099760.002535846061810.02123778212070.008287550442190.006677840469160.009855305289950.0340384049946-0.04041425084990.02575798130630.00748086440344-0.0222141984575-0.00332252279391-0.08218723992250.04133589497310.0207476080330.66328713143-0.207767098672-0.0626547526560.0550294438619-0.04741137593390.14273447663522.08485407639.0627218097-114.142815655
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470.045493447803-0.02344116986480.05666732647270.0517094853021-0.01988501208920.06607931924130.0470418618206-0.06815137224340.01895376737810.0903791761551-0.11743346623-0.0271961056756-0.1366264319090.250781917472-0.06639421093180.203314157243-0.126462032217-0.01354711657710.2622306013920.02018056738220.10868131478128.269666888517.8428748672-107.972656266
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 7 through 147 )AA7 - 1471 - 147
22chain 'A' and (resid 148 through 283 )AA148 - 283148 - 285
33chain 'B' and (resid 15 through 219 )BF15 - 2191 - 211
44chain 'B' and (resid 220 through 252 )BF220 - 252212 - 244
55chain 'B' and (resid 253 through 305 )BF253 - 305245 - 299
66chain 'B' and (resid 306 through 495 )BF306 - 495300 - 496
77chain 'C' and (resid 7 through 46 )CL7 - 461 - 43
88chain 'C' and (resid 47 through 96 )CL47 - 9644 - 96
99chain 'C' and (resid 97 through 111 )CL97 - 11197 - 111
1010chain 'C' and (resid 112 through 162 )CL112 - 162112 - 162
1111chain 'C' and (resid 163 through 192 )CL163 - 192163 - 192
1212chain 'C' and (resid 193 through 283 )CL193 - 283193 - 285
1313chain 'D' and (resid 15 through 151 )DQ15 - 1511 - 139
1414chain 'D' and (resid 152 through 219 )DQ152 - 219140 - 209
1515chain 'D' and (resid 220 through 262 )DQ220 - 262210 - 252
1616chain 'D' and (resid 263 through 329 )DQ263 - 329253 - 321
1717chain 'D' and (resid 330 through 432 )DQ330 - 432322 - 426
1818chain 'D' and (resid 433 through 495 )DQ433 - 495427 - 494
1919chain 'E' and (resid 7 through 46 )EW7 - 461 - 43
2020chain 'E' and (resid 47 through 67 )EW47 - 6744 - 66
2121chain 'E' and (resid 68 through 111 )EW68 - 11167 - 111
2222chain 'E' and (resid 112 through 162 )EW112 - 162112 - 162
2323chain 'E' and (resid 163 through 192 )EW163 - 192163 - 192
2424chain 'E' and (resid 193 through 258 )EW193 - 258193 - 260
2525chain 'E' and (resid 259 through 283 )EW259 - 283261 - 285
2626chain 'F' and (resid 15 through 49 )FF15 - 491 - 35
2727chain 'F' and (resid 50 through 252 )FF50 - 25236 - 244
2828chain 'F' and (resid 253 through 305 )FF253 - 305245 - 299
2929chain 'F' and (resid 306 through 395 )FF306 - 395300 - 391
3030chain 'F' and (resid 396 through 432 )FF396 - 432392 - 428
3131chain 'F' and (resid 433 through 495 )FF433 - 495429 - 496
3232chain 'G' and (resid 7 through 46 )GG7 - 461 - 43
3333chain 'G' and (resid 47 through 67 )GG47 - 6744 - 66
3434chain 'G' and (resid 68 through 96 )GG68 - 9667 - 96
3535chain 'G' and (resid 97 through 162 )GG97 - 16297 - 162
3636chain 'G' and (resid 163 through 192 )GG163 - 192163 - 192
3737chain 'G' and (resid 193 through 262 )GG193 - 262193 - 264
3838chain 'G' and (resid 263 through 283 )GG263 - 283265 - 285
3939chain 'H' and (resid 15 through 49 )HH15 - 491 - 35
4040chain 'H' and (resid 50 through 124 )HH50 - 12436 - 112
4141chain 'H' and (resid 125 through 180 )HH125 - 180113 - 170
4242chain 'H' and (resid 181 through 219 )HH181 - 219171 - 209
4343chain 'H' and (resid 220 through 252 )HH220 - 252210 - 242
4444chain 'H' and (resid 253 through 329 )HH253 - 329243 - 321
4545chain 'H' and (resid 330 through 395 )HH330 - 395322 - 389
4646chain 'H' and (resid 396 through 432 )HH396 - 432390 - 426
4747chain 'H' and (resid 433 through 495 )HH433 - 495427 - 494

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