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- PDB-6z7r: Structure of [NiFeSe] hydrogenase from Desulfovibrio vulgaris hil... -

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Basic information

Entry
Database: PDB / ID: 6z7r
TitleStructure of [NiFeSe] hydrogenase from Desulfovibrio vulgaris hildenborough pressurized with Krypton gas - structure wtKr1
Components(Periplasmic [NiFeSe] hydrogenase, ...) x 2
KeywordsOXIDOREDUCTASE / Hydrogenase / Selenium / gas channels / high-pressure derivatization
Function / homology
Function and homology information


ferredoxin hydrogenase / cytochrome-c3 hydrogenase / cytochrome-c3 hydrogenase activity / [Ni-Fe] hydrogenase complex / ferredoxin hydrogenase complex / ferredoxin hydrogenase activity / anaerobic respiration / 3 iron, 4 sulfur cluster binding / nickel cation binding / 4 iron, 4 sulfur cluster binding ...ferredoxin hydrogenase / cytochrome-c3 hydrogenase / cytochrome-c3 hydrogenase activity / [Ni-Fe] hydrogenase complex / ferredoxin 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 / membrane / metal ion binding
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 2. / Nickel-dependent hydrogenases large subunit signature 1. / [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 2. / Nickel-dependent hydrogenases large subunit signature 1. / [NiFe]-hydrogenase, small subunit, N-terminal domain superfamily / Nickel-dependent hydrogenase, large subunit, nickel binding site / Nickel-dependent hydrogenase, large subunit / Nickel-dependent hydrogenase / 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
Similarity search - Domain/homology
oxygen-damaged SF4 / CARBONMONOXIDE-(DICYANO) IRON / : / HYDROSULFURIC ACID / KRYPTON / NICKEL (II) ION / IRON/SULFUR CLUSTER / Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing / cytochrome-c3 hydrogenase
Similarity search - Component
Biological speciesDesulfovibrio vulgaris (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.77 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 1, 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
hetero molecules


Theoretical massNumber of molelcules
Total (without water)174,07461
Polymers167,2894
Non-polymers6,78557
Water4,432246
1
A: Periplasmic [NiFeSe] hydrogenase, small subunit
B: Periplasmic [NiFeSe] hydrogenase, large subunit, selenocysteine-containing
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,99530
Polymers83,6452
Non-polymers3,35128
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)87,07931
Polymers83,6452
Non-polymers3,43429
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)75.125, 93.686, 98.433
Angle α, β, γ (deg.)90.000, 93.264, 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 5 through 20 or resid 22...
d_2ens_1(chain "C" and (resid 5 through 20 or resid 22...
d_1ens_2(chain "B" and (resid 15 through 47 or resid 49...
d_2ens_2(chain "D" and (resid 15 through 47 or resid 49...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLYGLYA1 - 16
d_12ens_1SERSERA19
d_13ens_1VALGLYA22 - 53
d_14ens_1HISPROA57 - 242
d_15ens_1THRALAA246 - 286
d_21ens_1GLYGLYL1 - 16
d_22ens_1SERSERL19
d_23ens_1VALGLYL22 - 53
d_24ens_1HISPROL57 - 242
d_25ens_1THRALAL246 - 286
d_11ens_2GLYLEUF2 - 34
d_12ens_2GLYILEF38 - 63
d_13ens_2GLYASPF67 - 245
d_14ens_2SERASPF247 - 263
d_15ens_2PROTYRF267 - 377
d_16ens_2LEUPROF381 - 483
d_17ens_2LEULEUF487
d_18ens_2GLYHISF491 - 495
d_21ens_2GLYLEUQ1 - 33
d_22ens_2GLYILEQ37 - 62
d_23ens_2GLYASPQ66 - 244
d_24ens_2SERASPQ248 - 264
d_25ens_2PROTYRQ268 - 378
d_26ens_2LEUPROQ382 - 484
d_27ens_2LEULEUQ488
d_28ens_2GLYHISQ492 - 496

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(-0.99168119705, 0.0950442798575, 0.0868043102805), (0.0965545732339, 0.995238029228, 0.0133596245026), (-0.0851211948021, 0.0216298415529, -0.996135800054)25.5149720438, 45.9123330845, 147.922813218
2given(-0.991545753914, 0.0947079503269, 0.088698489504), (0.0957671532765, 0.995373565829, 0.00775350257077), (-0.0875538134449, 0.0161823543917, -0.996028343551)25.4034427681, 46.3382587435, 147.698194333

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Components

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Periplasmic [NiFeSe] hydrogenase, ... , 2 types, 4 molecules ACBD

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


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


Mass: 53383.059 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: CYS 75 oxidized to Cysteine sulfinic acid
Source: (gene. exp.) Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / DSM 644 / NCIMB 8303) (bacteria)
Gene: hysA, DVU_1918 / Cell line (production host): alpha-select Silver Efficiency / Production host: Escherichia coli (E. coli) / References: UniProt: Q72AS3, ferredoxin hydrogenase

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Non-polymers , 9 types, 303 molecules

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


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


Mass: 383.639 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe4O2S4
#5: Chemical...
ChemComp-KR / KRYPTON


Mass: 83.798 Da / Num. of mol.: 39 / Source method: obtained synthetically / Formula: Kr / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-FCO / CARBONMONOXIDE-(DICYANO) IRON


Mass: 135.890 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3FeN2O
#7: Chemical ChemComp-NI / NICKEL (II) ION


Mass: 58.693 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ni
#8: Chemical ChemComp-FE2 / FE (II) ION


Mass: 55.845 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe
#9: Chemical ChemComp-H2S / HYDROSULFURIC ACID / HYDROGEN SULFIDE


Mass: 34.081 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: H2S
#10: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 246 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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→67.8 Å / Num. obs: 101087 / % possible obs: 75.6 % / Redundancy: 4.3 % / Biso Wilson estimate: 22.04 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.104 / Rpim(I) all: 0.056 / Net I/σ(I): 9
Reflection shellResolution: 1.76→1.92 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.791 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 5055 / CC1/2: 0.5 / Rpim(I) all: 0.467 / % possible all: 17

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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: 1.77→58.05 Å / SU ML: 0.2404 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 27.5817
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|-| MAPS; OCCUPANCY FACTORS WERE REFINED FOR DISORDERED RESIDUES ...Details: HYDROGEN ATOMS WERE INCLUDED IN CALCULATED POSITIONS; SOLVENT MOLECULES WERE ADDED MANUALLY IN COOT USING 2|FO|-|FC| AND |FO|-| MAPS; OCCUPANCY FACTORS WERE REFINED FOR DISORDERED RESIDUES AND THE KR ATOMS; NON-CRYSTALLOGRAPHIC SYMMETRY RESTRAINTS AND TLS RIGID BODY REFINEMENT OF ATOMIC DISPLACEMENT PARAMETERS WERE APPLIED.
RfactorNum. reflection% reflection
Rfree0.2419 4804 4.75 %
Rwork0.1877 96271 -
obs0.1903 101075 75.66 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 28.85 Å2
Refinement stepCycle: LAST / Resolution: 1.77→58.05 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11669 0 129 246 12044
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.013212165
X-RAY DIFFRACTIONf_angle_d1.334716554
X-RAY DIFFRACTIONf_chiral_restr0.071799
X-RAY DIFFRACTIONf_plane_restr0.00882147
X-RAY DIFFRACTIONf_dihedral_angle_d15.33074534
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.384634548737
ens_2d_2AX-RAY DIFFRACTIONTorsion NCS0.406220206341
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.77-1.780.49270.3012120X-RAY DIFFRACTION2.88
1.79-1.810.4696110.3383216X-RAY DIFFRACTION5.18
1.81-1.830.2923180.3171372X-RAY DIFFRACTION8.85
1.83-1.850.3019250.2927632X-RAY DIFFRACTION14.87
1.85-1.880.328600.2891980X-RAY DIFFRACTION23.37
1.88-1.90.3211800.29481292X-RAY DIFFRACTION31.07
1.9-1.930.3234970.28281748X-RAY DIFFRACTION41.45
1.93-1.960.32151380.27172155X-RAY DIFFRACTION52.03
1.96-1.990.29931190.25442764X-RAY DIFFRACTION64.82
1.99-2.020.31691360.24413187X-RAY DIFFRACTION75.05
2.02-2.060.28862030.23973523X-RAY DIFFRACTION83.96
2.06-2.090.30761880.23553910X-RAY DIFFRACTION92.19
2.09-2.130.27662110.23424006X-RAY DIFFRACTION95.28
2.13-2.180.26872190.23244098X-RAY DIFFRACTION97.16
2.18-2.220.27792190.23444218X-RAY DIFFRACTION99.06
2.22-2.280.27232040.22734178X-RAY DIFFRACTION98.96
2.28-2.330.30152140.21974168X-RAY DIFFRACTION99.12
2.33-2.40.28471800.21034241X-RAY DIFFRACTION99.19
2.4-2.470.28241680.20324289X-RAY DIFFRACTION99.44
2.47-2.550.28551940.19954185X-RAY DIFFRACTION99.5
2.55-2.640.2871950.19974226X-RAY DIFFRACTION99.53
2.64-2.740.2432050.20074218X-RAY DIFFRACTION99.39
2.74-2.870.25932170.2024231X-RAY DIFFRACTION99.46
2.87-3.020.23892000.20084225X-RAY DIFFRACTION98.88
3.02-3.210.25832100.18744135X-RAY DIFFRACTION97.84
3.21-3.450.24972310.17933819X-RAY DIFFRACTION90.54
3.45-3.80.20262020.1584255X-RAY DIFFRACTION99.71
3.8-4.350.18711990.14024286X-RAY DIFFRACTION99.82
4.35-5.480.19162090.13554301X-RAY DIFFRACTION99.85
5.48-58.050.17962450.15074293X-RAY DIFFRACTION99.15
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)
10.00975505931258-0.00183513672404-0.01696701119640.01154584794030.002636988565170.02118029799520.0163167673227-0.08514526635240.02793010086870.002009513981260.000175373045830.0543883437752-0.09717806286890.179684836342-0.005951600045290.148856056375-0.02519168398280.009367116380750.129978801491-0.00809893998630.0968932539889-1.65160568332-29.725102933783.2068144227
20.00550641990693-0.00531477768858-0.008400473776270.005338519145750.008093264913480.01085577765340.0350043961767-0.0113887976852-0.0191527143711-0.0693465744546-0.05554549892110.0301863218128-0.0735837222444-0.0550601135558-0.007269960662550.167272954640.03261911364670.004036242082960.110008436533-0.005995149368060.139425215026-15.2858933228-27.741495490382.297323557
3-1.82745301986E-50.000382086927139-0.0001717157284190.00137753413454-0.0002278185256583.50088957104E-50.02789105845760.01272500148430.00942562630341-0.000330393658111-0.02323262671550.0133318820493-0.0183360447111-0.0077837137548.46411330328E-60.3020958119390.01424353424390.0761499645830.1072644759570.02319168761320.152700714229-14.3485747301-20.683713855281.9821766061
40.00119462292374-0.00581830227152-0.003658923241110.0181244028230.01322386351970.03720658179030.00474370403377-0.02532706818870.02372213605050.00377340580583-0.0326854614745-0.000782389219926-0.00782537805590.0253350362330.001048223362890.116244335479-0.00943333049944-0.02730770631120.366878665005-0.005568863919190.1050997309743.03640702275-29.768324617898.063559781
50.00266089403860.003208996047790.004289927068920.005003271650060.005725776677590.005624092414780.0220374316919-0.000758853275034-0.01132505840090.0161734104962-0.00289886129524-0.02287116692210.008730688303490.02436801785430.0125536360460.142574175504-0.0873070655307-0.06282362393580.495475098889-0.04137076553130.19090044019423.7780876543-31.402398251778.7142694817
60.0161677802059-0.0069170067190.007447645533480.025668717768-0.00284485160810.002808756756450.0194601499033-0.0398783189147-0.02784289493480.006259819624220.030686707325-0.01675939364240.00504690910690.06595779873580.1069915069080.0760971051711-0.0499840018574-0.03574063100450.448653250923-0.007741211414950.097340886826616.7363779398-32.642566133576.7845417275
70.0110357630827-0.00742606624333-0.003733766238850.005708418643040.001830654500420.001932747587810.0005038720292370.020352679063-0.00896995846207-0.01710300793980.007942489530270.04634413176310.00597215472183-0.0558930867948-0.004034612222310.05864686373020.0128114479047-0.04796289600180.218318269634-0.01642257264130.123816143792-24.454850954-35.104042674167.9256436045
80.09404618697940.0240615929397-0.1095631071040.154120938155-0.04034935766970.298913353204-0.06825377964240.058132609491-0.141687308578-0.0494771821154-0.0851737097196-0.01873025631030.15516830761-0.0398704464625-0.2725875082410.1092643168040.02888435818210.02730055230860.0503384702461-0.0131776158260.106618564806-5.33453560078-41.325333872968.3992314924
9-7.76681484073E-5-0.000858982175389-0.0004184598128410.005895303979630.004294702504270.00192218927836-0.00765901514290.0232461380285-0.05773387610390.00979452261163-0.02262132108940.026304456170.07606026728240.0660689632689-0.01154533025330.1772227490170.1238186527290.0627512886550.2015100785090.05659341479020.19534687622311.3077127927-51.157761252372.1525614554
100.01868859975920.005131472106560.0167678382980.04189333305-0.01412855079380.0253446524089-0.002467071624960.0222339496847-0.0455132547683-0.0211220654672-0.0217113781440.02105007867570.0868849076715-0.0324275736778-0.03505319771760.29963147667-0.06565235986430.09342549297250.179331084045-0.1129815405720.25426181081-9.23381523359-53.566931322761.7070253889
110.0194944449590.00920289564583-0.01778224406430.0168449091111-0.01499459337660.0194877253197-0.01687395560260.0934822993955-0.01798383703370.02472502045240.04485301795520.0247175164299-0.038995591573-0.1023861623890.01432245596820.1603487664080.0685753518855-0.03907535539650.293129108211-0.02150439143230.0995479503611-10.2182567389-33.047518802451.6610634432
120.0220389639603-0.007729654327430.009842502024690.0035035733973-0.004034033989760.0109877095587-0.0234210658040.00637561948484-0.0302940669238-0.0267924919424-0.03204461828630.02115162131180.0497088099227-0.0314735303495-0.04991296699090.297359814188-0.03597744648990.05495092472580.0975692454651-0.07394062544140.225096410094-8.38423402868-59.075145647861.8642923328
130.00484633229227-0.0055411397532-0.01224297400510.006212410513820.01335399520770.0257588213184-0.02291592281670.0215241578529-0.0101729756295-0.0192328408069-0.03290055213630.01094716286710.04081592050020.0601835894451-0.002509125073180.096455171794-0.00198533188440.009363159744340.134474548111-0.01021646279930.11986200139710.9252741379-38.657028268256.2391282165
140.08941959508060.009344167129860.0299412860650.0102959394390.01890207075840.04848988814440.1029503958350.1225624548070.06022430673760.009918926602650.00505630921396-0.0304342047491-0.05053961490230.005803032995850.03931435287080.1368307814380.02075503378720.02271836426630.0987719364428-0.001555786891010.097525384060931.567818654317.312266893764.5621920528
150.01439103341090.001194012326480.003048920302480.01658994051870.002975506866130.01289362637720.08407458470230.02797004323070.05038039876330.012845543777-0.0284567794482-0.0120717780902-0.05497456710940.05362183363890.01304826886840.1073451756670.01258078334660.03981109705040.1386168413590.0011915803250.13391198042745.223498476717.904289692366.667235751
16-3.44978607525E-57.01301482144E-5-0.0001155970630520.0005171742970094.26810898538E-56.18129484443E-50.0138849444967-0.01272394570750.00304438121141-0.00118249937741-0.0158870567419-0.00826960287527-0.004410863274930.01460677934074.93724919429E-60.267030841701-0.03214998679930.1201094604040.211930861425-0.07068272976770.24318865885844.9492448924.992722504866.9510997548
170.00300887333830.00385698381214-0.006832203472510.00523904562474-0.006784113544880.0191250165425-0.01015244352260.02290461359270.0171145060391-0.0117708325945-0.0170818787771-0.00117454543174-0.01648193135960.00200506991588-0.001674043011050.1285205098710.037085780881-0.02259684109290.265960821743-0.0007404562305360.078182587782528.073541556117.898391611449.3577658518
180.00422852972136-0.006911339010290.003694577220770.0114978203792-0.003762525103590.004713945666630.0110510838980.04592193391870.0141501024584-0.0264698000937-0.008585380636120.0374696446981-0.00619729647626-0.0352701798367-0.004232559191850.1499335333160.0553760348459-0.0365716687790.3283641934290.05011105619740.1857074868535.7819611572217.973566742666.7456492817
190.01448211638460.00597090573109-0.005836357093970.007259528601960.001148364817150.00701087688010.07527024593010.100146773560.00302926220535-0.00350975143790.0525656392580.021169315477-0.0123663826417-0.06553431710060.02732406427080.1254653149140.0329051344286-0.02134856718180.2123114666050.01491953303780.11335518341612.461886514216.04491771869.3011539223
200.01017292010240.003526177329660.01212529833220.0009362593368630.004599681799740.0136453072055-0.0017377739183-0.0393987207114-0.003775078383860.0173175963182-0.00325685630818-0.0251530364110.004829575410360.03891751154560.001787865412090.0941322251760.0553377133092-0.03673879254050.325815102905-0.003031887895410.17172720235651.98958858569.3839156152481.3610371025
210.0122531919257-0.00977780204992-0.01451372671640.0821144195658-0.02057886856280.0919373345443-0.02639451209678.90514032931E-5-0.138916744823-0.0211571960573-0.0563992949524-0.04189695411550.1640396604250.125175849412-0.3051969460730.0912119338120.09034110808590.0512815022025-0.0854325055636-0.05137609620810.1051812364132.85005377835.2140062564379.3648076913
220.003150854254770.0025237770827-0.004371250927280.0102107392748-0.00656060730650.007408137127120.003883050193080.0206449677398-0.0520095233152-0.01896799643070.00923141788888-0.00338347994440.0709546600592-0.005693357339370.027972495970.171448116631-0.0156020616565-0.00201814432750.0654194398811-0.07702000448260.17775534893715.796969436-2.9375394885274.0540547003
230.006230776013360.006351543676040.006492172379330.01286303636240.003685702279340.01024616275890.0156905107587-0.00562189523854-0.0626582402096-0.002398500993940.00253424191197-0.04367971751940.04215985417570.02723406261830.001861017485680.2433427730570.1374989514180.04043177735440.1883296754170.07494439388790.28501039004534.5377105973-7.2487389770986.250642991
240.0257766570204-0.0144216273616-0.006438470537240.0152769497010.01938247266450.0355936474470.0123915440289-0.138732012865-0.04125295966120.02496384489230.0732142387246-0.05300669693960.01449194294640.1074203859130.02177760294110.1507615163070.00917445840668-0.04773828946510.336835336607-0.01503648380620.16417178139537.004008529912.851411830696.6091528919
250.006966501283870.00795781728601-0.002444348938230.0174977108347-0.007579813318870.00167673504071-0.0382988762822-0.0133296602236-0.0202623933-5.18568561517E-5-0.0176648594718-0.01376949874990.04630380368270.048881223682-0.06088199747780.2969825004720.1418463468680.05382414563440.1267128070110.09555343960520.3276989597533.5526871892-12.700483119585.8947618445
260.002605955529620.0037281672528-0.006323256649750.00747076172553-0.01282797713360.01865027681110.0412842013522-0.0357327174748-0.02082964653450.0638517210869-0.01347409600070.06095002246790.01270535529580.04569946026411.36164811747E-50.1472865770620.0196240577074-0.001555833284320.128591308313-0.0001053445937180.10720706648715.85325550289.288663708590.1026992945
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and ((resid 5 through 46 ) or (resid 112 through 162 ) or (resid 286 through 287))AA - E5 - 461
22chain 'A' and (resid 47 through 96 )AA47 - 9646 - 97
33chain 'A' and (resid 97 through 111 )AA97 - 11198 - 112
44chain 'A' and (resid 163 through 192 )AA163 - 192164 - 193
55chain 'A' and (resid 193 through 242 )AA193 - 242194 - 245
66chain 'A' and ((resid 243 through 283 ) or (resid 284 through 285))AA - C243 - 283246
77chain 'B' and (resid 14 through 49 )BF14 - 491 - 38
88chain 'B' and ((resid 50 through 180 ) or (resid 433 through 495 ) or (resid 500 through 504))BF - K50 - 18039
99chain 'B' and (resid 181 through 219 )BF181 - 219172 - 210
1010chain 'B' and (resid 220 through 262 )BF220 - 262211 - 253
1111chain 'B' and (resid 263 through 329 )BF263 - 329254 - 322
1212chain 'B' and (resid 330 through 395 )BF330 - 395323 - 390
1313chain 'B' and (resid 396 through 432 )BF396 - 432391 - 427
1414chain 'C' and ((resid 5 through 46 ) or (resid 112 through 162 ) or (resid 286 through 287))CL - P5 - 461
1515chain 'C' and (resid 47 through 96 )CL47 - 9646 - 97
1616chain 'C' and (resid 97 through 111 )CL97 - 11198 - 112
1717chain 'C' and (resid 163 through 192 )CL163 - 192164 - 193
1818chain 'C' and (resid 193 through 242 )CL193 - 242194 - 245
1919chain 'C' and ((resid 243 through 283 ) or (resid 284 through 285))CL - N243 - 283246
2020chain 'D' and (resid 15 through 49 )DQ15 - 491 - 37
2121chain 'D' and ((resid 50 through 180 ) or (resid 433 through 495 ) or (resid 500 through 504))DQ - V50 - 18038
2222chain 'D' and (resid 181 through 219 )DQ181 - 219171 - 209
2323chain 'D' and (resid 220 through 262 )DQ220 - 262210 - 254
2424chain 'D' and (resid 263 through 329 )DQ263 - 329255 - 323
2525chain 'D' and (resid 330 through 395 )DQ330 - 395324 - 391
2626chain 'D' and (resid 396 through 432 )DQ396 - 432392 - 428

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