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- PDB-5ytk: Crystal structure of SIRT3 bound to a leucylated AceCS2 -

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Basic information

Entry
Database: PDB / ID: 5ytk
TitleCrystal structure of SIRT3 bound to a leucylated AceCS2
Components
  • AceCS2-KLeu
  • NAD-dependent protein deacetylase sirtuin-3, mitochondrial
KeywordsHYDROLASE / DNA-dependent deacetylase sirtuin-3 / leucylated AceCS2
Function / homology
Function and homology information


propionate biosynthetic process / acetate biosynthetic process / propionate-CoA ligase / propionate-CoA ligase activity / positive regulation of catalase activity / positive regulation of ceramide biosynthetic process / acetate-CoA ligase / acetate-CoA ligase activity / acetyl-CoA biosynthetic process from acetate / Ethanol oxidation ...propionate biosynthetic process / acetate biosynthetic process / propionate-CoA ligase / propionate-CoA ligase activity / positive regulation of catalase activity / positive regulation of ceramide biosynthetic process / acetate-CoA ligase / acetate-CoA ligase activity / acetyl-CoA biosynthetic process from acetate / Ethanol oxidation / peptidyl-lysine deacetylation / acetyl-CoA biosynthetic process / positive regulation of superoxide dismutase activity / : / NAD-dependent protein lysine deacetylase activity / protein acetyllysine N-acetyltransferase / NAD-dependent histone deacetylase activity / protein deacetylation / Regulation of FOXO transcriptional activity by acetylation / AMP binding / NAD+ binding / negative regulation of reactive oxygen species metabolic process / FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes / aerobic respiration / Transcriptional activation of mitochondrial biogenesis / positive regulation of insulin secretion / negative regulation of ERK1 and ERK2 cascade / transferase activity / sequence-specific DNA binding / mitochondrial matrix / enzyme binding / protein-containing complex / mitochondrion / zinc ion binding / nucleoplasm / ATP binding / nucleus
Similarity search - Function
Acetate-CoA ligase / Acetyl-coenzyme A synthetase, N-terminal domain / Acetyl-coenzyme A synthetase N-terminus / SIR2/SIRT2 'Small Domain' / SIR2/SIRT2 'Small Domain' / Sirtuin, catalytic core small domain superfamily / Sirtuin family / Sir2 family / Sirtuin family, catalytic core domain / Sirtuin catalytic domain profile. ...Acetate-CoA ligase / Acetyl-coenzyme A synthetase, N-terminal domain / Acetyl-coenzyme A synthetase N-terminus / SIR2/SIRT2 'Small Domain' / SIR2/SIRT2 'Small Domain' / Sirtuin, catalytic core small domain superfamily / Sirtuin family / Sir2 family / Sirtuin family, catalytic core domain / Sirtuin catalytic domain profile. / ANL, N-terminal domain / TPP-binding domain / AMP-binding enzyme, C-terminal domain / AMP-binding enzyme C-terminal domain / AMP-binding, conserved site / Putative AMP-binding domain signature. / AMP-dependent synthetase/ligase / AMP-binding enzyme, C-terminal domain superfamily / AMP-binding enzyme / DHS-like NAD/FAD-binding domain superfamily / Rossmann fold / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
LEUCINE / LYSINE / NAD-dependent protein deacetylase sirtuin-3, mitochondrial / Acetyl-coenzyme A synthetase 2-like, mitochondrial
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.7 Å
AuthorsLi, J. / Gong, W. / Xu, Y.
CitationJournal: Cell Metab. / Year: 2018
Title: Sensing and Transmitting Intracellular Amino Acid Signals through Reversible Lysine Aminoacylations
Authors: He, X.D. / Gong, W. / Zhang, J.N. / Nie, J. / Yao, C.F. / Guo, F.S. / Lin, Y. / Wu, X.H. / Li, F. / Li, J. / Sun, W.C. / Wang, E.D. / An, Y.P. / Tang, H.R. / Yan, G.Q. / Yang, P.Y. / Wei, Y. ...Authors: He, X.D. / Gong, W. / Zhang, J.N. / Nie, J. / Yao, C.F. / Guo, F.S. / Lin, Y. / Wu, X.H. / Li, F. / Li, J. / Sun, W.C. / Wang, E.D. / An, Y.P. / Tang, H.R. / Yan, G.Q. / Yang, P.Y. / Wei, Y. / Mao, Y.Z. / Lin, P.C. / Zhao, J.Y. / Xu, Y. / Xu, W. / Zhao, S.M.
History
DepositionNov 18, 2017Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Dec 27, 2017Provider: repository / Type: Initial release
Revision 1.1Jan 3, 2018Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.year
Revision 1.2Jan 24, 2018Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year
Revision 1.3Nov 22, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
B: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
C: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
D: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
E: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
F: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
G: AceCS2-KLeu
J: AceCS2-KLeu
K: AceCS2-KLeu
L: AceCS2-KLeu
hetero molecules


Theoretical massNumber of molelcules
Total (without water)188,19424
Polymers186,72010
Non-polymers1,47414
Water1,838102
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14400 Å2
ΔGint-98 kcal/mol
Surface area69300 Å2
MethodPISA
Unit cell
Length a, b, c (Å)108.906, 108.906, 340.564
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number154
Space group name H-MP3221
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
12
22

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111CHAIN A
211CHAIN B
311CHAIN C
411CHAIN D
511CHAIN E
611CHAIN F
112CHAIN K
212CHAIN L

NCS ensembles :
ID
1
2

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Components

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Protein / Protein/peptide , 2 types, 10 molecules ABCDEFGJKL

#1: Protein
NAD-dependent protein deacetylase sirtuin-3, mitochondrial / hSIRT3 / Regulatory protein SIR2 homolog 3 / SIR2-like protein 3


Mass: 30495.225 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SIRT3, SIR2L3 / Production host: Escherichia coli (E. coli)
References: UniProt: Q9NTG7, Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides
#2: Protein/peptide
AceCS2-KLeu


Mass: 937.143 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: Q9NUB1*PLUS

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Non-polymers , 4 types, 116 molecules

#3: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn
#4: Chemical
ChemComp-LEU / LEUCINE / Leucine


Type: L-peptide linking / Mass: 131.173 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C6H13NO2
#5: Chemical ChemComp-LYS / LYSINE / Lysine


Type: L-peptide linking / Mass: 147.195 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H15N2O2
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 102 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.13 Å3/Da / Density % sol: 60.75 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6.2 / Details: 0.1M MES monohydrate (pH6.2) and 8% PEG 20,000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NFPSS / Beamline: BL19U1 / Wavelength: 0.987 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Mar 22, 2015
RadiationMonochromator: sagitally focused Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.987 Å / Relative weight: 1
ReflectionResolution: 2.7→50 Å / Num. obs: 65640 / % possible obs: 100 % / Redundancy: 7.5 % / Biso Wilson estimate: 53.78 Å2 / Rmerge(I) obs: 0.127 / Net I/σ(I): 4
Reflection shellResolution: 2.7→2.8 Å / Redundancy: 7 % / Rmerge(I) obs: 0.758 / % possible all: 100

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
HKL-2000data collection
HKL-2000data scaling
PHASERphasing
PDB_EXTRACT3.22data extraction
HKL-2000data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3GLR

3glr


Resolution: 2.7→38.8 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.68
RfactorNum. reflection% reflectionSelection details
Rfree0.237 2007 3.07 %RANDOM SELECTION
Rwork0.201 ---
obs0.202 65421 100 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 56.98 Å2
Refinement stepCycle: LAST / Resolution: 2.7→38.8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13111 0 72 102 13285
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00613555
X-RAY DIFFRACTIONf_angle_d0.918446
X-RAY DIFFRACTIONf_dihedral_angle_d11.445053
X-RAY DIFFRACTIONf_chiral_restr0.042084
X-RAY DIFFRACTIONf_plane_restr0.0062404
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDType
11A7951X-RAY DIFFRACTIONPOSITIONAL
12B7951X-RAY DIFFRACTIONPOSITIONAL
13C7951X-RAY DIFFRACTIONPOSITIONAL
14D7951X-RAY DIFFRACTIONPOSITIONAL
15E7951X-RAY DIFFRACTIONPOSITIONAL
16F7951X-RAY DIFFRACTIONPOSITIONAL
21K48X-RAY DIFFRACTIONPOSITIONAL
22L48X-RAY DIFFRACTIONPOSITIONAL
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7-2.76750.36751370.29534465X-RAY DIFFRACTION100
2.7675-2.84230.34251420.28664449X-RAY DIFFRACTION100
2.8423-2.92590.27271400.28514454X-RAY DIFFRACTION100
2.9259-3.02030.34231450.27934506X-RAY DIFFRACTION100
3.0203-3.12820.31661420.26784451X-RAY DIFFRACTION100
3.1282-3.25340.28991450.26054483X-RAY DIFFRACTION100
3.2534-3.40140.2591390.23664512X-RAY DIFFRACTION100
3.4014-3.58060.27761440.22914467X-RAY DIFFRACTION100
3.5806-3.80480.22611410.20684520X-RAY DIFFRACTION100
3.8048-4.09820.24931450.18364534X-RAY DIFFRACTION100
4.0982-4.51010.17881430.16424545X-RAY DIFFRACTION100
4.5101-5.16140.18951430.15014572X-RAY DIFFRACTION100
5.1614-6.49790.22141490.17644643X-RAY DIFFRACTION100
6.4979-38.80510.19371520.15844813X-RAY DIFFRACTION100
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)
10.0955-0.46970.17063.2139-1.54371.71810.0332-0.0112-0.1089-0.0009-0.26741.17230.7242-0.65770.09370.4450.05760.05750.7907-0.05920.519965.796955.101459.6679
22.4770.3829-0.76741.23080.97610.97840.0559-0.27660.315-0.01820.036-0.09790.05640.1825-0.00140.57360.10410.12420.629-0.04060.460879.238859.61955.9882
30.5268-0.15950.12550.20580.18810.2424-0.56880.13170.6030.16740.46821.2192-0.89-1.2302-0.00180.98920.12580.01830.9898-0.09320.999885.683572.924730.0411
40.033-0.1561-0.14010.26590.24710.40760.37370.22070.9659-0.1396-0.1576-0.373-0.7065-0.54250.00030.67330.0509-0.03880.7148-0.02970.815690.576965.481726.0711
51.7611.001-0.31150.3133-0.36251.00150.2284-0.18570.46160.12450.13880.0625-0.60610.213-0.00050.65010.03280.09080.5511-0.09930.563791.72267.265443.2543
61.44570.6851-0.6044-0.3464-0.43321.9868-0.0171-0.42140.29310.17940.00690.0771-0.35980.40190.00020.5776-0.02940.08330.6317-0.11750.5653100.043664.055843.5948
70.7154-0.1241-0.30060.00430.04680.1861-0.2182-0.27240.0864-0.11470.2304-0.20810.33390.4302-00.56320.10940.09340.6369-0.09810.583588.793950.399347.8552
81.3275-0.4148-0.17740.98341.12230.6963-0.15860.5787-0.3914-0.92780.1211-0.08420.6077-0.19630.00080.82410.00370.11280.7652-0.08360.466977.615850.039647.5629
90.26870.0750.3708-0.02110.33182.86810.06450.73680.2071-1.895-0.09930.2437-0.2315-0.39730.00050.93410.04940.03921.0109-0.09360.56470.173753.843643.3874
102.54730.2117-0.91980.62140.65341.67350.1491-0.20630.533-0.22160.08850.3498-0.0329-0.8923-00.65570.05320.04680.6598-0.04210.565371.002361.627856.0513
110.1582-0.17210.34610.4966-0.671.40820.2723-1.04071.04491.3674-0.4284-0.4548-1.07890.2899-0.04511.0155-0.07660.14630.7627-0.32981.135784.378474.475663.2248
121.91840.0928-0.45130.9744-1.86663.47270.279-0.17110.3978-0.0036-0.3376-0.4033-0.5270.4118-0.0060.528-0.07180.08390.48120.06150.6215121.545968.180510.0641
131.2230.330.35460.47160.31160.43480.25840.0093-0.4108-0.3405-0.2568-0.1495-0.22241.1568-0.00280.80960.07670.02270.93720.00040.5464121.059534.1989.6459
141.2532-1.2878-1.00342.08420.15811.66290.15870.75040.0038-0.42910.0032-0.07120.28040.09440.00150.51380.0185-0.01090.54560.01870.3999119.452536.209219.5216
152.1087-1.1247-1.56242.2131-0.19420.7153-0.1347-0.32910.08280.2686-0.1553-0.723-0.01850.54750.0020.5131-0.06920.00240.65120.08840.5835125.677959.361418.5052
161.3397-1.42151.17441.6865-0.96151.54310.105-0.02750.2692-0.1643-0.1424-0.5129-0.37690.573800.4654-0.0541-0.02030.54090.01260.4572124.726239.154831.3004
171.5891-1.21550.45770.7651-0.24161.27010.0586-0.19340.13350.1457-0.09560.3397-0.10490.1309-0.00540.5233-0.07130.08420.4436-00.4439111.761357.821423.2609
182.13110.87031.54350.8557-0.56682.50110.07210.4160.0238-0.1513-0.19550.22180.077-0.2818-0.00150.5910.01690.06220.46350.02140.5525110.783463.84947.7881
190.3918-0.24780.44780.3565-0.14240.5451-0.41890.3518-0.1035-1.42410.3917-0.724-0.60741.0535-0.00140.7211-0.00980.23650.72730.12530.8098128.490467.10744.4368
201.0571-1.4522-1.83654.48734.85845.4683-0.4810.02570.11571.06830.1542-2.2118-0.11872.48340.14850.5688-0.0628-0.06171.18390.33671.5366139.601863.437214.0932
211.247-0.4091-1.08251.2185-0.16421.13190.04640.2758-1.4133-0.3315-0.16860.02360.49190.12850.01310.70530.17420.1640.6879-0.05670.6611111.163421.2475-16.9281
220.75490.6550.3771.3434-0.15370.2981-0.1614-0.02730.4021-0.13920.2147-0.2509-0.07180.24-0.00020.57640.00540.06310.50450.05160.5595100.76852.0016-6.7695
230.12780.1005-0.15040.7308-0.38380.21420.0157-0.13520.34040.2012-0.0333-0.1874-0.18180.4921-0.00040.6307-0.0282-0.01420.45140.01680.480490.731854.630.5831
240.9394-0.4005-0.0610.2553-0.64341.31060.34190.4899-0.1016-0.7831-0.29010.4542-0.2324-0.09470.00050.62930.12250.02660.5961-0.01910.490698.479137.1126-19.2804
250.593-0.7807-0.62271.40860.3675-0.00140.21590.41890.0105-0.2695-0.36050.157-0.1305-0-0.00220.53990.08380.05420.47010.04690.499593.25636.4305-10.2103
261.5858-0.3560.53231.52640.90450.7884-0.07020.25070.1838-0.61320.02590.1784-0.2467-0.34370.00120.62350.0197-0.03190.506-0.02310.546377.582249.8966-6.9416
271.375-1.44610.1433-0.0607-0.75511.3042-0.2404-0.0406-0.25430.26960.00710.07850.0660.14380.00010.48470.00190.07520.3799-0.02940.523294.133833.5039-2.1845
281.36750.7932-0.55280.18-0.67521.4252-0.056-0.4698-0.11140.80250.07890.3654-0.1868-0.071-0.00510.67610.0910.10290.6195-0.03740.5766107.569229.8489-2.0463
290.8467-0.1445-0.14450.31490.34210.313-0.2759-0.63790.04260.57530.5226-0.6634-0.61610.36610.00020.79970.16840.00860.9105-0.01080.5662115.345231.9315-0.2216
301.2982-0.59870.03110.77790.77720.89480.1880.29170.1163-0.6667-0.0552-0.52130.18610.5270.00060.69580.07250.10730.6664-0.01620.509113.477232.3734-17.4504
310.46790.14220.35930.1609-0.1020.37730.44451.88030.2734-1.8367-0.53560.1984-0.6350.0357-0.01390.990.19570.00831.1590.04260.6915100.446937.5069-29.6815
321.0445-0.30960.36071.0964-0.1940.5522-0.18171.15871.9308-0.429-0.26061.6298-1.02470.591-0.05241.21030.5012-0.87360.1414-0.24922.466965.693577.70677.8141
331.9882-0.02263.11980.88570.79226.0073-1.4483-0.38982.2036-0.3417-0.9066-0.1033-0.07470.1473-1.36040.53480.202-0.13910.5702-0.34360.930967.791462.600812.6835
340.4428-0.0041-0.56422.6847-1.77620.8346-0.541-0.78060.39841.4348-0.1972-0.8727-0.7597-0.6625-0.19670.97570.16330.0641.1489-0.34330.98761.28849.342533.7162
350.6853-0.2221-0.27641.65820.41020.63880.0547-0.4220.12160.9212-0.29540.4-0.3452-0.5754-0.03460.64910.0210.01890.7274-0.13170.511365.613340.050428.5365
360.5680.8072-0.31461.6603-1.59321.8879-0.1569-0.41811.1703-0.38080.66911.28390.3371-0.7199-1.42240.58980.2829-0.15910.8602-0.24321.217555.637560.877313.7125
371.92581.6136-2.00551.8518-1.23611.7787-0.5275-0.14160.535-0.11540.31340.4885-0.0351-0.67160.03620.52450.1626-0.11260.6623-0.21490.759862.392555.454212.6089
380.95480.9611-0.34083.854-0.31571.95040.1905-0.28280.1426-0.1299-0.29650.67290.0699-0.48960.00060.48090.0405-0.06810.717-0.1570.542262.894737.605617.0919
390.5475-0.0984-0.16930.17870.37960.39630.04240.11460.4282-0.1355-0.32410.28790.16630.3529-00.57640.0357-0.04820.3803-0.01860.545674.644553.84027.1893
402.67850.2271-0.59741.16341.12930.7879-0.4851-0.59641.03310.1397-0.15610.1381-0.3640.09440.00060.71330.0637-0.1280.6047-0.08190.829375.270764.479113.5318
413.33280.0953-1.00243.5061-0.72345.8242-0.3657-1.17611.50260.4487-0.98611.2595-1.56160.3223-4.6310.79030.2013-0.26910.6482-0.71161.418974.229771.426620.5409
420.09430.6097-0.22962.1578-0.61364.2857-0.4343-1.07311.75180.29970.45891.4788-0.0326-1.80430.30360.94550.5795-0.26421.0615-0.46181.902851.516368.532614.8433
431.50091.3894-0.09551.9929-1.09783.5159-0.0171-0.0777-1.7156-0.24810.1595-1.11611.55150.9123-0.02010.6840.20710.09130.5180.23491.0509122.44273.465435.1683
440.4314-0.90020.42412.550.52011.7596-0.5477-0.3018-1.005-0.2492-0.04840.13030.51240.074100.45360.0125-0.01220.55980.17740.4719109.772614.843742.5921
450.5950.11650.29170.45940.35360.51240.3892-0.3812-1.0089-0.0877-0.57051.1817-0.1147-0.099-0.00410.7854-0.06520.06870.87840.06730.971386.147421.228949.2262
461.4518-0.3866-1.39011.9466-0.60612.2463-0.1409-0.7322-0.26890.3110.04140.16850.0237-0.1663-0.00150.4551-0.054-0.03870.66070.02220.4471100.242524.009349.2496
471.3352-0.41040.00480.1543-0.80960.7263-0.2096-0.85280.11280.3424-0.1163-0.0083-0.04510.1252-0.02080.446-0.0187-0.00690.61520.06320.4274110.257224.202646.1283
481.2149-0.6052-0.0011.45421.13870.8492-0.2565-0.80440.16251.1510.2235-0.6885-0.35590.1682-0.00220.70650.0938-0.09440.9189-0.18420.674399.933238.829457.6131
490.10970.2422-0.53791.0974-0.39440.6621-0.2174-0.32130.5228-0.1753-0.2403-0.1502-0.17960.0689-0.02340.33960.06870.01620.6197-0.02940.517399.326734.505444.4967
500.8779-0.28880.23021.826-1.53851.14250.0628-0.4145-0.23990.1478-0.0597-0.02840.0951-0.088900.37070.01660.02310.41320.08320.4809114.349722.265334.5794
511.08490.66981.17841.5174-0.69991.3323-0.09710.15090.1851-0.3130.07740.66030.2766-0.3486-0.00040.46150.08190.03460.55310.03170.6701110.277515.991629.7102
521.76620.180.47811.97740.61621.3269-0.05460.0902-1.4071-0.44810.24690.65770.8724-0.5611-0.0890.6902-0.0020.02430.56680.10960.8654108.42676.410133.4205
536.13-1.3773-0.73740.58280.06620.20060.3485-2.3040.32140.75760.1753-1.5759-0.09950.50510.37870.8288-0.0173-0.07230.78140.70350.9728118.31467.58354.9414
541.0756-0.6215-0.63460.66640.81320.7261-0.1863-0.483-0.03940.48580.11050.4930.5318-1.9633-0.00060.7714-0.18660.0891.15390.18460.881661.28777.042338.3353
550.96190.91450.55421.5504-0.64641.76070.284-0.4593-0.93040.1573-0.3112-0.60770.25730.5679-0.00030.6704-0.0484-0.15830.53880.06220.796790.69788.306921.1277
561.1659-0.101-1.21591.51830.18992.90060.0361-0.0939-0.55460.0175-0.0185-0.22070.42340.00270.00020.5239-0.0188-0.1460.42120.07730.574683.782510.260216.1209
571.3739-0.0204-0.45530.76590.4930.70010.00010.0868-0.1706-0.0203-0.0188-0.0820.4573-0.39940.00010.567-0.0856-0.04510.48190.0170.529576.298815.184314.071
581-0.16990.2840.49560.10310.65850.41410.0182-2.0801-0.5903-0.17040.6480.5438-0.11080.03150.5798-0.0032-0.11390.5638-0.060.886285.60769.22521.4349
592.4562-0.33540.43310.91490.75450.76120.1447-0.03330.0072-0.01960.02260.0475-0.1828-0.1615-0.00030.5081-0.0061-0.03550.39750.03880.517677.801321.956214.7963
601.47881.40921.0472.4927-0.31271.90560.2273-0.56270.19810.6469-0.2451-0.61550.09990.108-0.00030.6894-0.1422-0.05220.82680.05690.627375.199815.636137.6659
611.44970.0209-0.6030.6501-0.72751.57780.13370.0357-0.72650.0180.02330.24392.0251-0.48390.05441.2307-0.2738-0.16580.71010.14250.896369.1956-4.191427.0267
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 121:129)
2X-RAY DIFFRACTION2(CHAIN A AND RESID 130:155)
3X-RAY DIFFRACTION3(CHAIN A AND RESID 156:170)
4X-RAY DIFFRACTION4(CHAIN A AND RESID 171:180)
5X-RAY DIFFRACTION5(CHAIN A AND RESID 181:221)
6X-RAY DIFFRACTION6(CHAIN A AND RESID 222:291)
7X-RAY DIFFRACTION7(CHAIN A AND RESID 292:317)
8X-RAY DIFFRACTION8(CHAIN A AND RESID 318:342)
9X-RAY DIFFRACTION9(CHAIN A AND RESID 343:355)
10X-RAY DIFFRACTION10(CHAIN A AND RESID 356:379)
11X-RAY DIFFRACTION11(CHAIN A AND RESID 380:394)
12X-RAY DIFFRACTION12(CHAIN B AND RESID 121:155)
13X-RAY DIFFRACTION13(CHAIN B AND RESID 156:174)
14X-RAY DIFFRACTION14(CHAIN B AND RESID 175:202)
15X-RAY DIFFRACTION15(CHAIN B AND RESID 203:248)
16X-RAY DIFFRACTION16(CHAIN B AND RESID 249:290)
17X-RAY DIFFRACTION17(CHAIN B AND RESID 291:314)
18X-RAY DIFFRACTION18(CHAIN B AND RESID 315:363)
19X-RAY DIFFRACTION19(CHAIN B AND RESID 364:379)
20X-RAY DIFFRACTION20(CHAIN B AND RESID 380:394)
21X-RAY DIFFRACTION21(CHAIN C AND RESID 122:140)
22X-RAY DIFFRACTION22(CHAIN C AND RESID 141:172)
23X-RAY DIFFRACTION23(CHAIN C AND RESID 173:199)
24X-RAY DIFFRACTION24(CHAIN C AND RESID 200:221)
25X-RAY DIFFRACTION25(CHAIN C AND RESID 222:255)
26X-RAY DIFFRACTION26(CHAIN C AND RESID 256:284)
27X-RAY DIFFRACTION27(CHAIN C AND RESID 285:319)
28X-RAY DIFFRACTION28(CHAIN C AND RESID 320:344)
29X-RAY DIFFRACTION29(CHAIN C AND RESID 345:357)
30X-RAY DIFFRACTION30(CHAIN C AND RESID 358:379)
31X-RAY DIFFRACTION31(CHAIN C AND RESID 380:394)
32X-RAY DIFFRACTION32(CHAIN D AND RESID 121:138)
33X-RAY DIFFRACTION33(CHAIN D AND RESID 139:147)
34X-RAY DIFFRACTION34(CHAIN D AND RESID 148:172)
35X-RAY DIFFRACTION35(CHAIN D AND RESID 173:202)
36X-RAY DIFFRACTION36(CHAIN D AND RESID 203:221)
37X-RAY DIFFRACTION37(CHAIN D AND RESID 222:241)
38X-RAY DIFFRACTION38(CHAIN D AND RESID 242:298)
39X-RAY DIFFRACTION39(CHAIN D AND RESID 299:309)
40X-RAY DIFFRACTION40(CHAIN D AND RESID 310:339)
41X-RAY DIFFRACTION41(CHAIN D AND RESID 340:364)
42X-RAY DIFFRACTION42(CHAIN D AND RESID 365:394)
43X-RAY DIFFRACTION43(CHAIN E AND RESID 121:136)
44X-RAY DIFFRACTION44(CHAIN E AND RESID 137:155)
45X-RAY DIFFRACTION45(CHAIN E AND RESID 156:173)
46X-RAY DIFFRACTION46(CHAIN E AND RESID 174:221)
47X-RAY DIFFRACTION47(CHAIN E AND RESID 222:255)
48X-RAY DIFFRACTION48(CHAIN E AND RESID 256:284)
49X-RAY DIFFRACTION49(CHAIN E AND RESID 285:298)
50X-RAY DIFFRACTION50(CHAIN E AND RESID 299:321)
51X-RAY DIFFRACTION51(CHAIN E AND RESID 322:344)
52X-RAY DIFFRACTION52(CHAIN E AND RESID 345:374)
53X-RAY DIFFRACTION53(CHAIN E AND RESID 375:394)
54X-RAY DIFFRACTION54(CHAIN F AND RESID 121:139)
55X-RAY DIFFRACTION55(CHAIN F AND RESID 140:173)
56X-RAY DIFFRACTION56(CHAIN F AND RESID 174:222)
57X-RAY DIFFRACTION57(CHAIN F AND RESID 223:263)
58X-RAY DIFFRACTION58(CHAIN F AND RESID 264:278)
59X-RAY DIFFRACTION59(CHAIN F AND RESID 279:313)
60X-RAY DIFFRACTION60(CHAIN F AND RESID 314:364)
61X-RAY DIFFRACTION61(CHAIN F AND RESID 365:394)

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