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- PDB-6zhu: Yeast Uba1 in complex with Ubc3 and ATP -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 6zhu
TitleYeast Uba1 in complex with Ubc3 and ATP
Components
  • Ubiquitin-activating enzyme E1 1
  • Ubiquitin-conjugating enzyme E2-34 kDa
KeywordsLIGASE / Ubiquitin / E1 / Ubc3 / Cdc34
Function / homology
Function and homology information


E1 ubiquitin-activating enzyme / regulation of transcription by galactose / regulation of sulfur amino acid metabolic process / cellular response to methylmercury / Neddylation / ubiquitin activating enzyme activity / regulation of metabolic process / positive regulation of glucose transmembrane transport / mitotic intra-S DNA damage checkpoint signaling / silent mating-type cassette heterochromatin formation ...E1 ubiquitin-activating enzyme / regulation of transcription by galactose / regulation of sulfur amino acid metabolic process / cellular response to methylmercury / Neddylation / ubiquitin activating enzyme activity / regulation of metabolic process / positive regulation of glucose transmembrane transport / mitotic intra-S DNA damage checkpoint signaling / silent mating-type cassette heterochromatin formation / mitochondrial fusion / SCF-dependent proteasomal ubiquitin-dependent protein catabolic process / E2 ubiquitin-conjugating enzyme / SCF ubiquitin ligase complex / ubiquitin conjugating enzyme activity / subtelomeric heterochromatin formation / protein autoubiquitination / regulation of mitotic cell cycle / G1/S transition of mitotic cell cycle / protein polyubiquitination / ubiquitin-protein transferase activity / G2/M transition of mitotic cell cycle / ubiquitin-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / DNA replication / chromosome, telomeric region / protein ubiquitination / cell division / DNA damage response / ATP binding / nucleus / cytoplasm
Similarity search - Function
Ubiquitin-activating enzyme E1, conserved site / Ubiquitin-activating enzyme signature 1. / Ubiquitin-activating enzyme E1 / Ubiquitin-activating enzyme E1, C-terminal / Ubiquitin-activating enzyme E1, FCCH domain / Ubiquitin-activating enzyme E1, four-helix bundle / Ubiquitin-activating enzyme E1, C-terminal domain superfamily / Ubiquitin-activating enzyme E1, SCCH domain / Ubiquitin-activating enzyme E1, FCCH domain superfamily / Ubiquitin fold domain ...Ubiquitin-activating enzyme E1, conserved site / Ubiquitin-activating enzyme signature 1. / Ubiquitin-activating enzyme E1 / Ubiquitin-activating enzyme E1, C-terminal / Ubiquitin-activating enzyme E1, FCCH domain / Ubiquitin-activating enzyme E1, four-helix bundle / Ubiquitin-activating enzyme E1, C-terminal domain superfamily / Ubiquitin-activating enzyme E1, SCCH domain / Ubiquitin-activating enzyme E1, FCCH domain superfamily / Ubiquitin fold domain / Ubiquitin-activating enzyme E1 FCCH domain / Ubiquitin-activating enzyme E1 four-helix bundle / Ubiquitin-activating enzyme e1 C-terminal domain / Ubiquitin-activating enzyme, SCCH domain / Ubiquitin-activating enzyme, SCCH domain / Ubiquitin/SUMO-activating enzyme E1-like / Ubiquitin-activating enzyme E1, inactive adenylation domain, subdomain 1 / Ubiquitin-activating enzyme E1, Cys active site / Ubiquitin-activating enzyme active site. / ThiF/MoeB/HesA family / Ubiquitin-activating enzyme / THIF-type NAD/FAD binding fold / ThiF family / Ubiquitin-conjugating enzyme, active site / Ubiquitin-conjugating (UBC) active site signature. / Ubiquitin-conjugating enzyme E2, catalytic domain homologues / Ubiquitin-conjugating enzyme E2 / Ubiquitin-conjugating enzyme / Ubiquitin-conjugating (UBC) core domain profile. / Ubiquitin-conjugating enzyme/RWD-like
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / Ubiquitin-conjugating enzyme E2-34 kDa / Ubiquitin-activating enzyme E1 1
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.18 Å
AuthorsMisra, M. / Schindelin, H.
Funding support Germany, 1items
OrganizationGrant numberCountry
German Research Foundation (DFG)SCHI 425-6/1 Germany
CitationJournal: To Be Published
Title: ATP induced conformational changes facilitate E1-E2 disulfide bridging in the ubiquitin system
Authors: Misra, M. / Schaefer, A. / Kuhn, M. / Pluska, L. / Tessmer, I. / Sommer, T. / Schindelin, H.
History
DepositionJun 23, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 12, 2022Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: Ubiquitin-conjugating enzyme E2-34 kDa
F: Ubiquitin-conjugating enzyme E2-34 kDa
D: Ubiquitin-conjugating enzyme E2-34 kDa
H: Ubiquitin-conjugating enzyme E2-34 kDa
A: Ubiquitin-activating enzyme E1 1
E: Ubiquitin-activating enzyme E1 1
C: Ubiquitin-activating enzyme E1 1
G: Ubiquitin-activating enzyme E1 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)596,09616
Polymers593,9708
Non-polymers2,1268
Water1629
1
B: Ubiquitin-conjugating enzyme E2-34 kDa
A: Ubiquitin-activating enzyme E1 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,0244
Polymers148,4932
Non-polymers5312
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5060 Å2
ΔGint-24 kcal/mol
Surface area51010 Å2
MethodPISA
2
F: Ubiquitin-conjugating enzyme E2-34 kDa
E: Ubiquitin-activating enzyme E1 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,0244
Polymers148,4932
Non-polymers5312
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5180 Å2
ΔGint-28 kcal/mol
Surface area51570 Å2
MethodPISA
3
D: Ubiquitin-conjugating enzyme E2-34 kDa
C: Ubiquitin-activating enzyme E1 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,0244
Polymers148,4932
Non-polymers5312
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4800 Å2
ΔGint-23 kcal/mol
Surface area51110 Å2
MethodPISA
4
H: Ubiquitin-conjugating enzyme E2-34 kDa
G: Ubiquitin-activating enzyme E1 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,0244
Polymers148,4932
Non-polymers5312
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5250 Å2
ΔGint-25 kcal/mol
Surface area52140 Å2
MethodPISA
Unit cell
Length a, b, c (Å)75.636, 152.408, 252.567
Angle α, β, γ (deg.)90.000, 90.448, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
12
22
32
42

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111ALAALAPROPRO(chain 'A' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))AE10 - 77210 - 772
121GLUGLULEULEU(chain 'A' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))AE797 - 1024797 - 1024
131ATPATPATPATP(chain 'A' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))AI1101
241ALAALAPROPRO(chain 'C' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))CG10 - 77210 - 772
251GLUGLULEULEU(chain 'C' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))CG797 - 1024797 - 1024
261ATPATPATPATP(chain 'C' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))CM1101
371ALAALAPROPRO(chain 'E' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))EF10 - 77210 - 772
381GLUGLULEULEU(chain 'E' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))EF797 - 1024797 - 1024
391ATPATPATPATP(chain 'E' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))EK1101
4101ALAALAPROPRO(chain 'G' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))GH10 - 77210 - 772
4111GLUGLULEULEU(chain 'G' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))GH797 - 1024797 - 1024
4121ATPATPATPATP(chain 'G' and (resid 10 through 772 or resid 797 through 1024 or resid 1101 through 1102))GO1101
1132SERSERPROPRO(chain 'B' and resid 6 through 178)BA6 - 1786 - 178
2142SERSERPROPROchain 'D'DC6 - 1786 - 178
3152SERSERPROPRO(chain 'F' and resid 6 through 178)FB6 - 1786 - 178
4162SERSERPROPRO(chain 'H' and resid 6 through 178)HD6 - 1786 - 178

NCS ensembles :
ID
1
2

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Components

#1: Protein
Ubiquitin-conjugating enzyme E2-34 kDa / Cell division control protein 34 / E2 ubiquitin-conjugating enzyme 3 / E3 ubiquitin ligase complex ...Cell division control protein 34 / E2 ubiquitin-conjugating enzyme 3 / E3 ubiquitin ligase complex SCF subunit CDC34 / Ubiquitin carrier protein / Ubiquitin-protein ligase


Mass: 34098.750 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Gene: CDC34, DNA6, UBC3, YDR054C, D4211, YD9609.08C / Production host: Escherichia coli (E. coli)
References: UniProt: P14682, E2 ubiquitin-conjugating enzyme
#2: Protein
Ubiquitin-activating enzyme E1 1


Mass: 114393.844 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Gene: UBA1, YKL210W / Production host: Escherichia coli (E. coli) / References: UniProt: P22515, E1 ubiquitin-activating enzyme
#3: Chemical
ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP, energy-carrying molecule*YM
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 9 / Source method: isolated from a natural source / Formula: H2O
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: 2.45 Å3/Da / Density % sol: 49.81 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: ammonium chloride, PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.873 Å
DetectorType: DECTRIS PILATUS3 X 2M / Detector: PIXEL / Date: Nov 3, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.873 Å / Relative weight: 1
ReflectionResolution: 3.18→49.81 Å / Num. obs: 96004 / % possible obs: 99.66 % / Redundancy: 3.8 % / Biso Wilson estimate: 87.41 Å2 / CC1/2: 0.994 / Net I/σ(I): 7.1
Reflection shellResolution: 3.18→3.294 Å / Num. unique obs: 9585 / CC1/2: 0.33

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
Aimlessdata scaling
PDB_EXTRACT3.25data extraction
XDSdata reduction
PHASERphasing
PARROTmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3CMM

3cmm


Resolution: 3.18→49.81 Å / SU ML: 0.4866 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.7927
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2627 4764 4.96 %
Rwork0.217 91208 -
obs0.2192 95972 99.7 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 92.43 Å2
Refinement stepCycle: LAST / Resolution: 3.18→49.81 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms37086 0 128 9 37223
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.016438026
X-RAY DIFFRACTIONf_angle_d1.450551519
X-RAY DIFFRACTIONf_chiral_restr0.06635699
X-RAY DIFFRACTIONf_plane_restr0.00966742
X-RAY DIFFRACTIONf_dihedral_angle_d20.002114219
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.18-3.220.36021480.3543046X-RAY DIFFRACTION99.94
3.22-3.250.34831690.33433038X-RAY DIFFRACTION99.97
3.25-3.290.32311540.323028X-RAY DIFFRACTION99.97
3.29-3.340.33661880.31353020X-RAY DIFFRACTION99.91
3.34-3.380.36051670.30522979X-RAY DIFFRACTION99.94
3.38-3.430.35321470.29843080X-RAY DIFFRACTION99.91
3.43-3.470.31831640.28353029X-RAY DIFFRACTION99.75
3.47-3.530.34321670.27562973X-RAY DIFFRACTION99.87
3.53-3.580.31171640.26323047X-RAY DIFFRACTION99.94
3.58-3.640.32981680.26713044X-RAY DIFFRACTION99.97
3.64-3.70.30451730.25013022X-RAY DIFFRACTION99.81
3.7-3.770.30861560.25743089X-RAY DIFFRACTION99.85
3.77-3.840.29651670.24292966X-RAY DIFFRACTION99.87
3.84-3.920.28911440.23233039X-RAY DIFFRACTION99.59
3.92-4.010.29091550.22053071X-RAY DIFFRACTION99.72
4.01-4.10.25871750.21022954X-RAY DIFFRACTION99.87
4.1-4.20.24791460.20443124X-RAY DIFFRACTION99.79
4.2-4.320.23391420.20383001X-RAY DIFFRACTION99.87
4.32-4.440.24171440.193088X-RAY DIFFRACTION99.78
4.44-4.590.21491550.17933014X-RAY DIFFRACTION99.56
4.59-4.750.20381730.17053063X-RAY DIFFRACTION99.57
4.75-4.940.21631570.17762981X-RAY DIFFRACTION99.34
4.94-5.160.25021820.18513054X-RAY DIFFRACTION99.54
5.16-5.440.25481530.19813055X-RAY DIFFRACTION99.63
5.44-5.780.24571430.19933052X-RAY DIFFRACTION99.81
5.78-6.220.26431520.19383056X-RAY DIFFRACTION99.78
6.22-6.850.26291550.1923075X-RAY DIFFRACTION99.51
6.85-7.830.25071310.20433039X-RAY DIFFRACTION99
7.83-9.860.20681650.18493070X-RAY DIFFRACTION99.17
9.86-49.810.24311600.20843111X-RAY DIFFRACTION98.76
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)
10.01347367028520.065192677038-0.066235261660.966385030799-0.7917436750090.660488768270.613502463402-0.0852280589331-0.138803772443-0.190648131694-0.02211873811870.4741689542460.369739046154-0.952085251979-0.5106533885870.910959643645-0.111319967972-0.2099093784841.68706347932-0.04739722572611.03754844147-29.846623031551.2886035168-50.9163247649
20.500831038157-0.253402394363-1.676208548033.774720817381.589943581115.728456874370.839906661563-0.9054699739920.4950046478661.03327028975-0.19912593247-0.2333866151850.452584608602-0.0637686729871-0.7754692978320.998671911061-0.105250675376-0.1671393106341.2358741001-0.3246929683230.864849218787-26.144973272344.1244068814-41.3918055297
33.624330803781.63241829455-2.185094366562.68192354561-0.3626485928361.641399624660.6928827924570.1640533096110.0494131190871-0.08591858011510.1199720245360.0318073577881-0.09195604538260.372871358698-0.717090926471.646316358840.056457377924-0.1572742352851.37386749523-0.09499125342910.84597298035-31.911595104335.8365213701-43.7164692923
40.160499739479-1.143308713540.9930694200459.00348845551-7.788267521116.741381586180.118523441441-0.5947258751240.0689553869060.963516328549-0.0255846286356-0.2939050448760.7593102841130.668510957013-0.2807197416661.33354103974-0.386784093959-0.01290625024611.40963405116-0.2463814260440.690401588243-27.419864870228.1312371775-43.9007321849
53.593797151730.509666717204-4.496786360631.44788712538-0.6409262685186.515525811780.985736168072-0.0963169879364-0.6823329377380.04596447212410.8488875756680.3729472578281.14932577845-0.0797618572211-1.506694171311.47166307156-0.0338840379274-0.1619759839051.429848365310.2441564066710.732463796854-30.31801637323.3462524279-47.1946836333
60.260123725663-0.165907798890.4596910253770.7446637421070.1718871304221.437849385710.225951295011-0.3313814286-0.1048742583230.0259161584781-0.0972103244070.4686152129340.47157011297-0.161976824746-0.07518020125121.55211910887-0.801062566201-0.023187895981.01084292034-0.3385402080391.84922722635-37.433134500532.7098419775-57.8599538211
72.05288715684-0.7496840482331.859516603921.04192424943-0.06900575718562.14542091452-0.4407267974790.8830437966130.869954642286-0.05217060975830.2110575137310.9507253760810.255826044272-0.3266257517060.1267748286571.26792418966-0.3263625518420.4361075019471.15541195340.09748132880041.83940832394-40.645607875238.2154758274-52.4148753215
82.904303639-1.87821483339-1.775382473342.806067640050.5831166270573.369503624510.1629762981040.4621044031630.517977831676-0.3720433957590.6203310791220.7081015344390.0361680657016-0.663311192051-0.6659996040541.72380945414-0.749772370810.414893285231.201094483020.2719161796610.950065712874-40.137278528721.4128233078-47.5622067563
92.198181131570.645865557061-0.5232083966656.713807180630.682977304891.555551823140.201902146544-0.571625594132-0.6264336845841.993988686090.142176273460.6342062323520.320050124262-0.856088972324-0.3271184123511.77971160107-0.06451390687370.009199895853221.93443909273-0.001662066198711.27406395741-40.055534266913.7790230597-39.7613587172
103.95725697622-0.781755154634-0.6399933059881.35786914577-0.3902228675754.75040332790.125261342371-0.2066835787590.631430808852-0.2609321847740.624771111518-0.1352675362530.9601561215660.395313584292-0.5803646489261.49195041559-0.0817089398860.08679685082741.634876406720.2028055012540.858429864274-28.971414295627.4793526902-30.3157836154
115.019061202691.10292126127-0.8854224539186.182309760741.272515838633.24483188827-0.1487130872190.152341126257-0.470002330322-0.717534170155-0.2023558390260.224697831415-0.589146796132-1.064945915960.2874000886250.656918647420.139174720243-0.006333376306231.18846003112-0.137744898830.643254235038-65.241829237566.305291008-77.0473599509
120.01033496271060.0008412331610780.0124828134967-0.000944985332315.18372777581E-50.00794658417482-0.3013559999280.251290500917-0.332690864346-0.9883321413110.4307456179180.7138971922350.288457971280.444973338763-0.1061073404271.320248906120.293558072688-0.2829618495671.38864478371-0.4295702612711.31152224995-74.249916046878.5974908294-93.8648295192
132.319912935730.3616908079450.4572912215037.36260055459-2.138107820883.649289063440.2107002018230.389616050450.33332345306-0.508613147112-0.309833003499-0.303403666708-1.84687942453-1.107575513170.1024268259521.374348312830.621863509164-0.1719563989951.3822026989-0.2760103751630.652236517463-65.311346198481.7452494198-77.1085424777
142.94591232686-0.356345803036-1.77311929830.365212819241-0.3157258803881.933797885690.543273603422-0.9235394262830.8423796986760.8400189310210.530560227880.400699598805-1.1758129751-1.0797621415-1.036296438291.552641349950.4941049514430.1704495038691.88213433234-0.09666146056731.85346301082-78.947031593777.9112237047-67.8840318106
154.114489733161.42518077898-2.694794840463.50792987086-0.04778761919612.44476571735-0.4158897924760.246929307383-0.569796237994-0.0398804835230.1200126726740.691682604810.465237935304-0.2552920255620.2620843990580.830260177210.3903897348210.2631667512711.58327127143-0.2088954057420.769659926889-75.021434012977.034509664-81.5046278476
166.285322314972.007687624786.070672816410.7458727609342.296754535017.088799093590.3068418983531.296871094540.129893494031-0.559287968213-0.410915503127-0.3381422368830.245380220880.5205184251590.08437485527841.51051458610.818653477573-0.1533049279251.581775254120.2947986750710.665488448316-76.834870476792.0944231099-80.7019777489
170.8382066129380.2695420778530.6904205248410.104393598540.3996759353812.241462333960.422420045328-0.0346934416826-0.380013125964-0.1067105863740.1209473757860.03724066770630.170413687555-0.2205768194280.07301087205261.847990856460.725546709904-0.1290133293261.963746293560.4172388137040.195974705029-68.771970329187.5467566366-93.9179422504
182.448581629952.993004780550.4521091951353.97833036457-0.8083921077135.9112050686-0.420863657642-0.1608586867730.4825919448340.459648868923-0.4241189154380.769027280953-0.252673024335-0.2187763803210.8241522918951.49405873291-0.1664802179790.1080872361170.552649054706-0.133817710730.655062621112-89.47518996940.542487452139-124.791480263
194.486305580011.975562356711.879140535374.75904447385-2.099509406814.18274698638-0.2452329865570.541961234421-0.0910209568191-1.050901331240.251482185760.3473252902630.569884929065-0.09515979383550.06833104861410.84704511732-0.155989000191-0.2031485492630.357397774573-0.415763568161.01734680836-83.15250330064.72467480548-132.840614206
20-0.00168294328026-0.003606036807610.00117466538140.00939333372163-0.01414383250430.0111159953847-0.392224421039-0.334985759341.322523937130.202129106633-0.552653723094-0.150225092909-0.263229049114-0.1865481726870.8932584447161.034365223890.220885265807-0.3263313038461.38130841837-0.3399274960212.35497498001-95.37137801622.2692191546-129.517798904
213.86444654012-0.4086638223271.913939031981.27459107921-0.6841239080393.60133215013-0.230161105876-0.241999861480.2096282660230.0431551178407-0.175620424854-0.2523246691240.152640850633-0.07780721149610.3708131523550.832581023054-0.0624426186746-0.1088318146860.599919339162-0.1698010203930.986397253401-77.397116491415.1958507337-125.125567313
220.2184996217310.4534600850160.2023250971570.9322329743150.4173976301430.1952126639390.3216529654-1.316908546070.5834947628790.8747427797810.474091773472-0.281471979018-1.83184731031-0.34521640558-0.6849812517541.759719761560.1987914374210.126126975921.15988005579-0.07790564270481.00607370211-80.693307526510.6952361981-108.999079006
231.934269105891.648617697651.346633838512.528092469641.46888856632.26892373326-0.430600781555-0.1101475370760.537054473424-0.619734808304-0.6284798084231.83785481841-0.290812215299-0.1006344030531.103359516170.5541119758080.132265357421-0.05330925609820.808899534066-0.09688477699021.61264507284-85.605865500627.6387148678-128.432995573
240.929049450105-0.22342911642-0.4580966289414.11638012987-1.044627751370.553591366631-0.216753793070.202500162407-0.07055809295010.754813969886-0.8131653905641.882614090690.262646584521-0.8930143207950.9472187881811.56372179062-0.3591350839840.3498362351972.29434056079-0.8005550112641.17217460025-97.079171646112.030458788-140.767546357
254.33305460970.7438410301240.2332647820883.610547274371.271306869585.31621259804-0.8120302018280.1030495704460.676029233096-0.483348574898-0.229807055247-0.4761955967360.2377093398511.179717407771.003010476481.49835995106-0.105105082963-0.2052090929611.252946627880.5823668481081.20060505108-30.741593093650.71653376255.863848786
260.227143988097-0.236426120779-0.2410601986860.2425890549750.2520757873920.252972304097-0.193445309395-0.665134322496-0.09533702938370.24954020899-0.01433496615211.18331715457-0.4818709776190.1933615233650.1777327932251.5069756999-0.01883411068140.5105971981791.26960078693-0.03171241541641.81626664569-19.721023401631.0304397166-0.172942600198
273.6992029572-1.81822183639-0.7193358770112.902518536472.225581500081.90754747675-0.524184111516-0.344200523956-0.0661704348880.267219636337-0.2489396627670.2798126185920.3551217882940.3444462726990.5747065564621.51976824171-0.05073170194450.1312696252081.352499732590.362031628640.997324510138-37.902617740.94725215713.03054003157
281.73977082718-0.4410798157090.8188846910571.581794851720.5496687613482.306979698230.244805393098-0.2721929389580.512810284430.988517361007-0.447845356364-0.132969091411-0.6321958888130.9771799031250.1033438277381.23738059228-0.1990620889860.09047098018631.152272659370.5233763629591.27559670457-35.868876049833.426236183811.0200131734
291.03743464758-0.533303526261.023058087280.266880740862-0.5267834880380.9931693408080.3141790201160.4928663772840.100880376601-0.1286168335630.00902748317888-0.569595801482-0.3989500898230.364544872938-0.3451640164741.703269196050.1072909074870.6543459056150.9448903883460.02403996358291.22134233915-25.690105419726.7054333288-6.2046690219
301.42739316936-0.4106165398440.5628783158432.650003723380.1129512308482.1331895907-0.07514214875610.0806452057256-0.184401384917-0.3014259742330.264298962694-0.4806141305010.1455496810040.331780173156-0.1828373068920.3519702875670.0008023098614980.05746506856510.458613842645-0.06205684077520.540049804499-26.681981571337.0917805012-105.521688052
313.24825008771.24167743288-1.87675313813.94191796856-2.648682257473.422818601630.205457377419-0.4353548656280.04762351638961.330101276050.0508172173693-0.191794334514-0.692417896734-0.342671142385-0.2393496170770.99211326462-0.0567376555713-0.04496177093810.833584626584-0.05887708542880.532110061717-52.805438219623.6440070756-76.9518277824
321.10353217665-0.1755636160660.5578886565220.9128608178220.3228193996971.116219336090.0144525173837-0.3902011763390.09135297884530.1186499145820.105873133002-0.1821359521180.08947966217840.206054172537-0.09138567626640.381787740221-0.008988896985460.01306843937510.713242376101-0.1006731458250.623480279818-23.689583609144.715778748-84.4404526005
330.9501476733040.2967992698030.2976169885981.226199344440.146396395761.195693669080.167910075467-0.553296287241-0.04706147550640.45355689846-0.061668619598-0.1258133639220.2378518385290.0122520639342-0.1224080686290.577351826693-0.0117971918321-0.01349295288640.967351816085-0.04451492919830.704076799972-22.246891151634.7337235106-62.7302070814
341.58694999639-0.942568787223-0.4798417037992.482691966341.101571259791.756035194250.0005329972695930.0795602198316-0.08282548860120.364104868535-0.1056179290890.130756433314-0.0745591547037-0.2070409638010.04562138374170.543774946031-0.0111199118729-0.05376586476080.637017470361-0.08210136391950.523932958047-67.734638544878.5336111252-29.4597435632
351.089604974940.154153588862-0.7657763806551.641664699440.5560581359331.3147089440.4195819410590.6058207156390.213861846502-1.04853713175-0.185019798911-0.431848880997-0.924691542483-0.0384553157919-0.2691857973851.292206905850.2433286408730.1929232989681.291913746020.04695429711060.680638146051-56.820081121986.6243073345-63.5893280954
360.757763267719-0.796130075836-0.7147348299011.302082638241.050075448982.035409521940.291086789640.5987047988980.0676602707809-0.459534160692-0.198199468943-0.161929192625-0.758580761068-0.366896553686-0.07029952009140.6964786984070.1449817480460.02321718153891.003448328550.03135384731630.736820582358-59.182662864980.7144316897-62.6673579718
371.167451478880.3243149905120.395747422751.743831471060.6664421560141.579464013370.14205098669-0.134945818574-0.3380367408830.457241642109-0.0690163222501-0.2861806745090.5470211116180.10721249152-0.05468764383090.7917587282220.00355657700843-0.03206085031970.5450377672080.04303100397490.742722719317-45.8502082404-4.80555670407-97.8793235801
38-0.0386334002174-0.00567089618333-0.03447031286410.698123815151-0.10476742836-0.02951820509950.0332529271098-0.0104391440964-0.0797944761131-0.109306363041-0.1075454390380.263225483110.2463597281320.06467266129730.04575462722050.77231853888-0.0109796702071-0.006575184742240.545931660692-0.07564322942880.808005691841-63.37003708382.64752249557-116.414292119
392.188309254760.6816129921510.05836456394651.91640806422-0.3653270933812.63918694333-0.1428106265820.4121254350580.0211247124531-0.5919821553570.1789762350370.0392909222693-0.0203415359855-0.203628706767-0.0302568228530.624462092322-0.0414238463352-0.0069619399210.47072775296-0.08124986429510.491469777819-55.880595567526.6033238353-131.402121236
401.734378683411.218673487441.322686953172.010275719150.3392037775492.109750701530.231058130405-0.156541616988-0.2185043802240.0622426355581-0.1454960406340.4207809732320.526151141916-0.5403310912-0.09144198009110.620907184716-0.0284247418350.09693861219140.546761768171-0.1884782098050.820204229336-75.6650500616-14.919119437-120.419670801
411.369809032690.344326488253-0.2308059689531.80471795234-0.4891655855741.214716552620.219355225021-0.3680547237380.222562584190.740853674415-0.3285470377970.218818017359-0.7315213254680.1486132930890.128682131031.46601978596-0.2875680538450.03920091246110.833926111928-0.1158813227670.745917214077-70.888997678550.275473064734.8058066828
420.7383840314610.3742483050040.0768711338362.083199723450.3836552256610.9761489318680.02013380889840.0784820573649-0.101025065156-0.323199234443-0.321513002859-0.472104526637-0.04819725762840.3505030676420.3133655327841.309958035210.0169438862110.1699669150630.8617274434280.2496492428610.826973743732-56.642783106931.39527799781.94674584973
431.435105944670.66940503502-0.7069432187512.04042795442-0.3297358925581.057735585820.1482359745-0.04720528227960.2972240938680.142145786117-0.464527011677-0.469482490631-0.2901892916290.4560513655170.3281053201621.06218756971-0.147403639664-0.2213534153230.981071742220.3805672832490.874670600839-47.730007319755.400233290510.4529848803
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'B' and (resid 2 through 20 )
2X-RAY DIFFRACTION2chain 'B' and (resid 21 through 46 )
3X-RAY DIFFRACTION3chain 'B' and (resid 47 through 75 )
4X-RAY DIFFRACTION4chain 'B' and (resid 76 through 84 )
5X-RAY DIFFRACTION5chain 'B' and (resid 85 through 94 )
6X-RAY DIFFRACTION6chain 'B' and (resid 95 through 104 )
7X-RAY DIFFRACTION7chain 'B' and (resid 105 through 133 )
8X-RAY DIFFRACTION8chain 'B' and (resid 134 through 143 )
9X-RAY DIFFRACTION9chain 'B' and (resid 144 through 154 )
10X-RAY DIFFRACTION10chain 'B' and (resid 155 through 178 )
11X-RAY DIFFRACTION11chain 'F' and (resid 1 through 46 )
12X-RAY DIFFRACTION12chain 'F' and (resid 47 through 59 )
13X-RAY DIFFRACTION13chain 'F' and (resid 60 through 94 )
14X-RAY DIFFRACTION14chain 'F' and (resid 95 through 120 )
15X-RAY DIFFRACTION15chain 'F' and (resid 121 through 133 )
16X-RAY DIFFRACTION16chain 'F' and (resid 134 through 143 )
17X-RAY DIFFRACTION17chain 'F' and (resid 144 through 178 )
18X-RAY DIFFRACTION18chain 'D' and (resid 6 through 28 )
19X-RAY DIFFRACTION19chain 'D' and (resid 29 through 46 )
20X-RAY DIFFRACTION20chain 'D' and (resid 47 through 59 )
21X-RAY DIFFRACTION21chain 'D' and (resid 60 through 104 )
22X-RAY DIFFRACTION22chain 'D' and (resid 105 through 120 )
23X-RAY DIFFRACTION23chain 'D' and (resid 121 through 170 )
24X-RAY DIFFRACTION24chain 'D' and (resid 171 through 178 )
25X-RAY DIFFRACTION25chain 'H' and (resid 1 through 46 )
26X-RAY DIFFRACTION26chain 'H' and (resid 47 through 59 )
27X-RAY DIFFRACTION27chain 'H' and (resid 60 through 84 )
28X-RAY DIFFRACTION28chain 'H' and (resid 85 through 143 )
29X-RAY DIFFRACTION29chain 'H' and (resid 144 through 178 )
30X-RAY DIFFRACTION30chain 'A' and (resid 10 through 166 )
31X-RAY DIFFRACTION31chain 'A' and (resid 167 through 264 )
32X-RAY DIFFRACTION32chain 'A' and (resid 265 through 684 )
33X-RAY DIFFRACTION33chain 'A' and (resid 685 through 1024 )
34X-RAY DIFFRACTION34chain 'E' and (resid 10 through 545 )
35X-RAY DIFFRACTION35chain 'E' and (resid 546 through 684 )
36X-RAY DIFFRACTION36chain 'E' and (resid 685 through 1024 )
37X-RAY DIFFRACTION37chain 'C' and (resid 10 through 545 )
38X-RAY DIFFRACTION38chain 'C' and (resid 546 through 624 )
39X-RAY DIFFRACTION39chain 'C' and (resid 625 through 866 )
40X-RAY DIFFRACTION40chain 'C' and (resid 867 through 1024 )
41X-RAY DIFFRACTION41chain 'G' and (resid 10 through 545 )
42X-RAY DIFFRACTION42chain 'G' and (resid 546 through 797 )
43X-RAY DIFFRACTION43chain 'G' and (resid 798 through 1024 )

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