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- PDB-5j9w: Crystal structure of the NuA4 core complex -

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Basic information

Entry
Database: PDB / ID: 5j9w
TitleCrystal structure of the NuA4 core complex
Components
  • Chromatin modification-related protein EAF6
  • Chromatin modification-related protein YNG2
  • Enhancer of polycomb-like protein 1
  • Histone acetyltransferase ESA1
KeywordsTRANSFERASE / NuA4 / nucleosome / histone / acetylation
Function / homology
Function and homology information


PI5P Regulates TP53 Acetylation / NuA3b histone acetyltransferase complex / NuA3a histone acetyltransferase complex / NuA3 histone acetyltransferase complex / DNA Damage/Telomere Stress Induced Senescence / Sensing of DNA Double Strand Breaks / piccolo histone acetyltransferase complex / peptide 2-hydroxyisobutyryltransferase activity / histone crotonyltransferase activity / positive regulation of triglyceride biosynthetic process ...PI5P Regulates TP53 Acetylation / NuA3b histone acetyltransferase complex / NuA3a histone acetyltransferase complex / NuA3 histone acetyltransferase complex / DNA Damage/Telomere Stress Induced Senescence / Sensing of DNA Double Strand Breaks / piccolo histone acetyltransferase complex / peptide 2-hydroxyisobutyryltransferase activity / histone crotonyltransferase activity / positive regulation of triglyceride biosynthetic process / SUMOylation of transcription cofactors / DNA-templated transcription elongation / histone H4 acetyltransferase activity / rDNA heterochromatin formation / Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks / histone H3K4me3 reader activity / protein-lysine-acetyltransferase activity / NuA4 histone acetyltransferase complex / : / Estrogen-dependent gene expression / positive regulation of macroautophagy / histone acetyltransferase activity / histone acetyltransferase / Transferases; Acyltransferases; Transferring groups other than aminoacyl groups / meiotic cell cycle / transcription coregulator activity / positive regulation of transcription elongation by RNA polymerase II / nucleosome / regulation of cell cycle / chromatin remodeling / DNA repair / DNA-templated transcription / chromatin binding / regulation of DNA-templated transcription / regulation of transcription by RNA polymerase II / chromatin / zinc ion binding / nucleus / cytosol
Similarity search - Function
Chromatin modification-related protein Eaf6 / Histone acetyltransferase subunit NuA4 / Inhibitor of growth protein, N-terminal histone-binding / Inhibitor of growth proteins N-terminal histone-binding / Inhibitor of growth proteins N-terminal histone-binding / ING family / Enhancer of polycomb protein / : / MYST, zinc finger domain / MYST family zinc finger domain ...Chromatin modification-related protein Eaf6 / Histone acetyltransferase subunit NuA4 / Inhibitor of growth protein, N-terminal histone-binding / Inhibitor of growth proteins N-terminal histone-binding / Inhibitor of growth proteins N-terminal histone-binding / ING family / Enhancer of polycomb protein / : / MYST, zinc finger domain / MYST family zinc finger domain / Histone acetyltransferase domain, MYST-type / MOZ/SAS family / MYST-type histone acetyltransferase (HAT) domain profile. / RNA binding activity-knot of a chromodomain / RNA binding activity-knot of a chromodomain / Chromo/chromo shadow domain / Chromatin organization modifier domain / Enhancer of polycomb-like, N-terminal / Enhancer of polycomb-like / Chromo-like domain superfamily / Zinc finger, PHD-type, conserved site / PHD-finger / Acyl-CoA N-acyltransferase / Zinc finger PHD-type signature. / Zinc finger PHD-type profile. / Zinc finger, PHD-finger / Zinc finger, PHD-type / PHD zinc finger / Zinc finger, FYVE/PHD-type / Zinc finger, RING/FYVE/PHD-type / Winged helix-like DNA-binding domain superfamily
Similarity search - Domain/homology
ACETYL COENZYME *A / Chromatin modification-related protein YNG2 / Enhancer of polycomb-like protein 1 / Chromatin modification-related protein EAF6 / Histone acetyltransferase ESA1
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsChen, Z.C. / Xu, P.
CitationJournal: Mol Cell / Year: 2016
Title: The NuA4 Core Complex Acetylates Nucleosomal Histone H4 through a Double Recognition Mechanism.
Authors: Peng Xu / Chengmin Li / Zhihong Chen / Shuanying Jiang / Shilong Fan / Jiawei Wang / Junbiao Dai / Ping Zhu / Zhucheng Chen /
Abstract: NuA4 catalyzes the acetylation of nucleosomes at histone H4, which is a well-established epigenetic event, controlling many genomic processes in Saccharomyces cerevisiae. Here we report the crystal ...NuA4 catalyzes the acetylation of nucleosomes at histone H4, which is a well-established epigenetic event, controlling many genomic processes in Saccharomyces cerevisiae. Here we report the crystal structures of the NuA4 core complex and a cryoelectron microscopy structure with the nucleosome. The structures show that the histone-binding pocket of the enzyme is rearranged, suggesting its activation. The enzyme binds the histone tail mainly through the target lysine residue, with a preference for a small residue at the -1 position. The complex engages the nucleosome at the dish face and orients its catalytic pocket close to the H4 tail to achieve selective acetylation. The combined data reveal a space-sequence double recognition mechanism of the histone tails by a modifying enzyme in the context of the nucleosome.
History
DepositionApr 11, 2016Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Oct 26, 2016Provider: repository / Type: Initial release
Revision 1.1Nov 13, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_oper_list
Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
E: Histone acetyltransferase ESA1
F: Chromatin modification-related protein EAF6
G: Enhancer of polycomb-like protein 1
H: Chromatin modification-related protein YNG2
A: Histone acetyltransferase ESA1
B: Chromatin modification-related protein EAF6
C: Enhancer of polycomb-like protein 1
D: Chromatin modification-related protein YNG2
I: Histone acetyltransferase ESA1
J: Chromatin modification-related protein EAF6
K: Enhancer of polycomb-like protein 1
L: Chromatin modification-related protein YNG2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)291,48514
Polymers289,86612
Non-polymers1,6192
Water00
1
E: Histone acetyltransferase ESA1
F: Chromatin modification-related protein EAF6
G: Enhancer of polycomb-like protein 1
H: Chromatin modification-related protein YNG2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,4325
Polymers96,6224
Non-polymers8101
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17340 Å2
ΔGint-91 kcal/mol
Surface area37690 Å2
MethodPISA
2
A: Histone acetyltransferase ESA1
B: Chromatin modification-related protein EAF6
C: Enhancer of polycomb-like protein 1
D: Chromatin modification-related protein YNG2


Theoretical massNumber of molelcules
Total (without water)96,6224
Polymers96,6224
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area15650 Å2
ΔGint-89 kcal/mol
Surface area37780 Å2
MethodPISA
3
I: Histone acetyltransferase ESA1
J: Chromatin modification-related protein EAF6
K: Enhancer of polycomb-like protein 1
L: Chromatin modification-related protein YNG2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,4325
Polymers96,6224
Non-polymers8101
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17610 Å2
ΔGint-94 kcal/mol
Surface area37670 Å2
MethodPISA
Unit cell
Length a, b, c (Å)87.260, 138.570, 167.868
Angle α, β, γ (deg.)90.00, 97.11, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Histone acetyltransferase ESA1


Mass: 36556.883 Da / Num. of mol.: 3 / Fragment: UNP residues 141-445 / Mutation: E338Q
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / Gene: ESA1, YOR244W, O5257 / Production host: Escherichia coli (E. coli) / References: UniProt: Q08649, histone acetyltransferase
#2: Protein Chromatin modification-related protein EAF6 / ESA1-associated factor 6


Mass: 12915.704 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / Gene: EAF6, YJR082C, J1854 / Production host: Escherichia coli (E. coli) / References: UniProt: P47128
#3: Protein Enhancer of polycomb-like protein 1


Mass: 33320.547 Da / Num. of mol.: 3 / Fragment: UNP residues 121-400
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / Gene: EPL1, YFL024C / Production host: Escherichia coli (E. coli) / References: UniProt: P43572
#4: Protein Chromatin modification-related protein YNG2 / ESA1-associated factor 4 / ING1 homolog 2


Mass: 13828.894 Da / Num. of mol.: 3 / Fragment: UNP residues 1-120
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / Gene: YNG2, EAF4, NBN1, YHR090C / Production host: Escherichia coli (E. coli) / References: UniProt: P38806
#5: Chemical ChemComp-ACO / ACETYL COENZYME *A


Mass: 809.571 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C23H38N7O17P3S
Has protein modificationY

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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: 3.74 Å3/Da / Density % sol: 67.15 %
Crystal growTemperature: 289 K / Method: evaporation
Details: 100 mM HEPES (pH 7.5), 9% PEG 20000, 8% glycerol, 7% 2-Propanol, 10% 1,6-Hexanediol, 10 mM DTT

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Data collection

DiffractionMean temperature: 173 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.987 Å
DetectorType: ADSC QUANTUM 4r / Detector: CCD / Date: Dec 30, 2015
RadiationProtocol: LAUE / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.987 Å / Relative weight: 1
ReflectionResolution: 2.8→30 Å / Num. obs: 80437 / % possible obs: 83.1 % / Redundancy: 3 % / Net I/σ(I): 6.1

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→29.878 Å / SU ML: 0.45 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.43
RfactorNum. reflection% reflection
Rfree0.2711 1989 2.47 %
Rwork0.2269 --
obs0.228 80437 82.57 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.8→29.878 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18691 0 0 0 18691
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00319075
X-RAY DIFFRACTIONf_angle_d0.6525691
X-RAY DIFFRACTIONf_dihedral_angle_d13.37711681
X-RAY DIFFRACTIONf_chiral_restr0.0412742
X-RAY DIFFRACTIONf_plane_restr0.0033308
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8005-2.87040.3821280.30655122X-RAY DIFFRACTION76
2.8704-2.9480.32641370.30045329X-RAY DIFFRACTION79
2.948-3.03460.33481390.29825530X-RAY DIFFRACTION82
3.0346-3.13250.35861470.28685772X-RAY DIFFRACTION85
3.1325-3.24430.36151450.27545809X-RAY DIFFRACTION86
3.2443-3.37410.31821480.26745799X-RAY DIFFRACTION86
3.3741-3.52740.31421460.26025760X-RAY DIFFRACTION85
3.5274-3.7130.28051470.23335762X-RAY DIFFRACTION85
3.713-3.94520.26971450.21185722X-RAY DIFFRACTION85
3.9452-4.2490.21371440.19625683X-RAY DIFFRACTION84
4.249-4.67510.22551430.1795634X-RAY DIFFRACTION83
4.6751-5.34830.22981430.1915598X-RAY DIFFRACTION82
5.3483-6.72560.27111400.23435547X-RAY DIFFRACTION81
6.7256-29.88010.20441370.17785381X-RAY DIFFRACTION78
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)
12.6882-0.4450.4722.9335-0.11541.94770.1234-1.34260.2885-0.08620.26490.2835-0.4633-0.2555-0.05480.43290.00480.16060.0848-0.29090.3323-24.810824.0848155.9638
20.7303-0.22560.22731.56220.29440.8085-0.0686-0.1099-0.018-0.02030.04330.0920.0204-0.0730.00840.2207-0.00130.0390.1574-0.03530.2384-22.758712.906147.2022
32.0039-3.3281-0.12612.87241.67081.3256-0.0001-0.4995-0.15550.55060.1719-0.22470.39390.30120.02490.51610.01280.12660.39190.02180.2727-19.8903-1.0164158.4712
41.7423-0.15270.85711.6195-0.24541.5457-0.05130.16670.07270.02580.005-0.1506-0.27770.43180.05550.2256-0.02180.04290.2285-0.0430.1965-4.935815.8933148.4112
51.69031.2658-0.51061.0269-0.03482.3718-0.00470.8187-0.07410.1099-0.0394-0.3449-0.17491.29920.13250.3048-0.24220.09590.5705-0.11780.422215.070618.2737148.4329
62.10140.7367-1.53382.2301-1.51362.8120.14810.06360.20290.1591-0.0614-0.0199-0.2544-0.2421-0.02880.3434-0.110.03280.5187-0.02490.313415.622317.6961157.876
72.3569-0.24040.09962.5062-0.02794.3196-0.28320.3935-0.3765-0.0188-0.1679-0.1754-0.5573-0.15410.24730.29120.0079-0.06720.4292-0.10010.286-3.10623.6341144.8426
80.0515-0.0683-0.05990.0220.00580.0334-0.2231-0.0674-0.29790.7320.08580.5176-0.0721-0.6245-0.00280.6548-0.0958-0.02780.72420.22160.5081-51.9876-43.7137163.1515
93.37161.3405-1.57891.1679-0.57461.45220.36520.14440.0917-0.15180.5190.27860.3096-0.7103-0.42050.5906-0.0543-0.12970.39120.12870.4892-40.6344-39.0447151.8879
102.17640.1547-0.46552.1099-0.26623.3814-0.6432-0.3653-0.5646-0.51590.1404-0.4240.35010.04080.06250.4477-0.0441-0.05130.26270.01210.3394-26.3934-32.3486139.7409
110.9994-0.4707-0.05592.6311-0.77212.12410.0740.6025-0.0066-0.65170.0226-0.19870.1352-0.21810.00470.6842-0.09660.03770.3394-0.08930.2497-15.6345-22.9274127.3436
122.837-0.7529-0.18742.82391.48061.01440.09030.02430.5084-0.3013-0.0786-0.97550.39110.1982-0.00010.4554-0.08960.06640.42140.0090.4113-10.1856-14.2544129.1043
131.8306-1.57921.62523.06430.09472.520.03970.0618-0.0930.22670.0452-0.29010.09710.7102-0.01130.57290.10650.00190.27720.08620.3396-14.2525-21.9457138.1476
140.6955-1.3611.99252.5648-3.82075.71120.2302-0.0731-0.72660.0423-0.1304-0.56680.74580.657-0.01630.99880.28130.10121.3674-0.10920.7282-10.1919-29.1636142.0974
151.0276-0.4174-0.68540.490.08841.3816-0.0573-0.1536-0.31950.2369-0.01060.40040.0656-0.31660.06250.2981-0.05840.10440.1966-0.09720.5653-38.0613.9719149.9987
161.44260.6290.20712.30430.02981.208-0.3220.6498-0.4575-1.27950.29030.3509-0.1645-0.55850.03850.63850.0527-0.15770.7107-0.19120.7432-49.043712.6965129.589
172.25460.37960.76612.6030.58362.28960.1811-0.23360.1488-0.10640.13470.6838-0.1518-0.5374-0.30950.3628-0.07270.0310.430.01340.4707-36.0628-11.223137.993
181.33681.0926-0.80662.19320.30531.0571-0.05970.3966-0.4508-0.02690.03360.70490.32360.32770.05990.36480.0669-0.03160.522-0.19480.8053-49.97937.5797140.6178
192.4465-0.2224-1.431.54011.41152.38620.30940.68750.431-0.9501-0.41230.8178-0.6753-0.11220.00080.4765-0.008-0.1240.339-0.0440.3169-29.067726.3563134.9579
203.06040.0618-0.73632.218-0.98051.87490.36860.0424-0.22420.44740.282-0.5091-0.8723-0.4158-0.07040.676-0.03840.28680.4210.03920.1394-16.71644.9402112.8874
210.96141.1768-0.68732.1362-1.79851.6437-0.12880.0878-0.1293-0.22550.28920.09340.388-0.6293-0.08390.3271-0.0867-0.01490.2580.08090.2805-31.0498-29.7802147.7079
221.44721.428-2.25716.94870.9095.23710.06560.59950.2185-0.11510.26650.3393-0.2455-0.3078-0.03370.4806-0.18370.06930.450.02690.2027-21.90113.7015116.1295
231.6810.10680.78590.741-0.61044.0327-0.0492-0.17150.6565-0.0879-0.3977-1.0651-0.19951.09460.1430.2899-0.43430.0242-1.6513-0.12970.4508-17.2421-4.1946132.2167
241.30630.1159-0.47451.7385-2.57395.0254-0.1821-0.3667-0.48270.7722-0.6822-1.1195-0.71050.20480.44430.3079-0.0024-0.01470.42130.05380.2147-18.4153-23.7299152.7283
252.68871.4116-0.30261.7571-0.67561.191-0.0750.46930.2705-0.12470.13850.06190.2570.0477-0.00880.3522-0.0083-0.01470.34090.18620.2783-27.2873-42.8227165.8786
260.0871-0.16140.11142.6389-2.96323.1598-0.1192-0.0548-0.27250.1878-0.3525-0.5158-0.3838-0.02370.26440.42390.012-0.05350.31310.09510.313-28.16-30.6917167.0423
270.9834-0.2721-0.58311.4438-0.9061.32510.10520.1335-0.05580.09530.40370.3191-0.255-0.61-0.27620.32770.0255-0.00920.21190.0530.2153-27.2021-11.234137.266
280.77811.05450.57531.59491.83145.57440.05651.3316-0.3199-1.4308-0.1515-0.19980.3649-0.12480.0060.68370.0501-0.0740.52250.26671.0963-29.5699-1.9943110.4497
292.1547-0.19370.04522.1327-1.07653.6087-0.1331-0.1992-0.54580.29690.2079-0.12630.3062-0.4111-0.02480.48610.06090.02660.39830.07590.5063.2186-5.506196.0744
301.4880.3088-0.27621.4962-0.51771.3829-0.03050.053-0.1548-0.0183-0.0783-0.17790.0310.02250.05360.2551-0.00640.04120.22170.05040.19555.67977.904789.525
312.21870.07590.11540.7305-0.44221.8329-0.0368-0.0634-0.20540.2176-0.0996-0.32030.01130.26410.03240.23630.01250.01080.36460.08460.43422.88285.150792.9241
321.0792-0.54180.17880.77580.67620.92370.1336-0.2278-0.3076-0.089-0.283-0.2956-0.10950.64780.02740.3194-0.0064-0.02510.76430.14420.655939.73562.873892.4598
332.76492.06621.11791.5080.82580.4414-0.22550.30160.1093-0.39030.1021-0.5518-0.20890.1906-0.03420.5779-0.07760.24831.45510.13261.154553.082.9437103.1158
341.1480.16091.34570.10010.26962.43790.00590.0642-0.4609-0.16230.087-0.40540.1290.2837-0.01250.70030.05270.08711.0654-0.04940.773842.3911-5.399587.7434
351.9343-0.5246-0.2092.76440.38921.8257-0.145-0.17560.16350.18470.1679-0.44520.14880.47230.14890.43520.01040.13410.58730.18970.513524.564613.484182.7851
360.8958-0.1779-1.25150.0320.24981.7358-0.08380.18360.4469-0.0689-0.12850.0482-0.2947-0.20860.01421.0907-0.1497-0.20451.23980.03090.7424-22.781930.007941.0066
371.53480.38741.84730.43440.51972.3341-0.10680.28060.586-0.1246-0.16890.4245-0.0798-0.24920.04030.6081-0.0375-0.13580.36230.14340.4066-7.742437.070653.1967
380.96590.264-1.2752.3770.74922.1831-0.0505-0.90640.860.1131-0.07540.1065-1.10420.3297-0.04460.7347-0.5670.0772-0.03280.46830.33459.325844.019168.7083
390.20040.34280.59330.61431.02071.69910.1455-0.21520.4280.39850.2743-0.3936-0.15960.5166-0.07730.505-0.1971-0.0021.08450.07130.442314.865837.256580.428
400.3421-0.12970.45510.17810.49222.8782-0.026-0.293-0.0705-0.01040.2507-0.1451-0.07070.3698-0.02030.8570.0043-0.03241.21840.14941.041519.070137.930371.8037
410.544-0.3367-0.31010.5575-0.4941.6394-0.0225-0.0528-0.4126-0.3533-0.4970.2079-0.1523-0.15690.03720.6791-0.5058-0.0261-0.02140.84530.11511.204234.595766.33
420.69331.0044-0.02942.49751.68982.70160.22180.40910.1497-0.53320.1012-0.7057-0.56120.6581-0.08180.7637-0.26140.00361.3630.17270.585513.603234.654856.7857
431.60150.6645-0.3860.5844-0.3070.7271-0.12910.328-0.1233-0.07470.10980.05160.207-0.1505-0.00310.3916-0.07920.01140.38450.0340.23-5.15967.245981.4638
440.7749-0.3734-0.13351.583-0.27112.5392-0.0060.25540.2632-0.06790.02660.1428-0.3874-0.41740.0560.37870.0622-0.00480.49080.180.3846-21.979519.398992.4857
451.258-1.5744-0.16542.4567-0.4950.8160.36160.5853-0.313-0.1205-0.43111.346-0.10490.1844-0.04710.40570.08980.07350.66580.05360.4809-9.10328.052275.0822
461.18560.01750.70311.83-0.68991.94550.10190.47280.0578-0.01040.01460.5334-0.5031-0.0219-0.06460.35520.07590.05040.37490.13710.3605-23.276115.734790.3745
470.0613-0.01940.29510.19420.35782.498-0.0571-1.290.42321.01330.57090.51990.13410.0586-0.18150.44330.00050.08320.43950.08120.2748-1.478211.1926108.4085
481.6607-0.64320.70.63850.75572.4592-0.1081-0.01720.22090.23690.13570.01360.34290.20770.05630.5371-0.1667-0.10460.4962-0.02620.466410.660341.756797.9176
490.68990.53140.37590.2826-0.39682.316-0.13020.24080.2767-0.45650.14470.1434-0.2129-0.3058-0.02510.6782-0.0602-0.13150.52430.07670.3637-7.462631.189450.9253
501.17091.68620.85632.36850.77444.49210.0484-0.3838-0.43950.2709-0.111-0.03860.07480.1399-0.06250.52320.0092-0.12010.42820.04260.36548.127635.57496.2327
511.0716-0.30.7820.7688-0.80040.9092-0.4977-0.14510.2435-0.47280.1539-1.0710.6175-0.09280.12040.3094-0.10990.03050.46340.22260.318710.196427.229475.128
522.9983-0.40083.39441.101-1.184.38130.10890.0822-0.2047-0.4205-0.342-0.0090.45870.4055-0.01120.6831-0.09080.06590.5456-0.00220.4367.463223.466657.6096
531.2083-0.25031.46540.0763-0.33121.7643-0.10180.070.1075-0.9297-0.3736-0.3461-0.18140.30020.15921.03120.0358-0.01680.53270.07010.52520.931523.449543.8452
542.0655-1.04240.59431.1169-0.04851.2651-0.00220.0669-0.1795-0.23840.0743-0.33620.48630.2335-0.05531.31460.0307-0.09240.8533-0.01920.4446-6.596222.176432.6383
551.3102-0.06130.3240.4977-0.22951.3525-0.0114-0.023-0.1664-0.2823-0.039-0.07340.4676-0.09260.08170.5189-0.0815-0.02260.25860.03980.302-1.661223.757764.3262
563.8877-0.5516-0.98875.26610.66824.5857-0.0024-0.2830.91550.7732-0.77260.6669-0.45730.04290.3150.7534-0.0215-0.06250.2453-0.06130.5319-0.91142.199695.1585
573.17120.5307-0.32521.82480.41913.5485-0.09160.8621-0.1118-0.6058-0.1749-0.01140.1420.11490.17240.93180.1108-0.0190.8394-0.01180.451230.607955.594397.997
581.2354-0.02460.5421.39780.60761.8279-0.12630.2330.1722-0.17450.12830.0804-0.21250.2846-0.00030.2604-0.0943-0.02090.28750.0160.22934.308560.9463115.1392
591.8267-0.00510.23770.42630.6391.2803-0.11130.22670.0007-0.20860.19-0.2449-0.05720.4512-0.01070.3389-0.16010.02590.7921-0.0640.435653.981860.3359111.8136
601.10690.0366-0.11980.216-0.05860.0448-0.80470.0143-0.03-0.38760.0839-1.4138-0.63650.4880.0989-1.2963-0.58890.12831.62970.00030.775569.991159.9635111.7299
611.0275-0.75310.53240.5222-0.38230.2707-0.2863-0.0306-0.23020.1787-0.1924-0.51860.23080.28360.06680.7390.15220.16472.0928-0.01251.385580.808952.8013106.1715
621.4739-1.1675-0.241.75920.46480.45590.05190.6138-0.1289-0.3274-0.1828-0.7279-0.71270.81390.0250.6695-0.42560.06811.3701-0.03670.83269.957571.1733106.3818
632.27810.0113-0.00361.51330.54932.3273-0.514-0.3413-0.14280.22340.7634-0.28910.57811.1675-0.04830.2766-0.4782-0.1690.879-0.20590.471852.740263.0018125.5014
641.0431-0.95550.88240.9091-0.82190.71490.1609-0.0440.09910.02930.150.23260.0634-0.1346-0.08020.74110.1499-0.05591.052-0.20371.18721.08687.5185157.2386
652.1344-0.59940.26213.9063-0.77451.5683-0.1771-0.05530.03470.0254-0.22090.5883-0.1399-0.73630.09730.56110.2838-0.1630.535-0.13810.878411.586179.5162159.2897
661.016-0.41640.99551.6751-1.11641.3367-0.3202-0.56840.38270.72360.24780.41390.63540.23890.04950.43970.1332-0.00550.46610.09360.420224.421772.2909159.4052
670.30360.46010.73183.3010.29252.31310.2046-0.3126-0.15640.36870.0719-0.07190.7403-0.06-0.16310.51170.058-0.04420.50350.0160.335938.065659.0998157.1154
682.23440.06890.23541.36330.08742.70760.2557-0.0039-0.53120.0469-0.0409-0.6927-0.48620.706-0.07190.36630.0344-0.08950.636-0.13650.839645.252758.2008148.9009
690.8531-0.744-0.25360.68860.05820.22230.30330.07790.0529-0.32580.0181-0.07520.01120.0205-0.10070.32790.0212-0.03210.408-0.09930.331338.284769.4036152.2282
701.9559-0.38754.17268.545-2.51159.24560.063-0.47740.3050.36780.21-0.2912-0.0790.3962-0.04120.62550.1485-0.02781.0454-0.07830.514741.499676.6156.8783
710.89410.47270.69620.56480.11030.6416-0.2347-0.03230.3195-0.2860.04990.1498-0.252-0.06640.12930.3425-0.0115-0.07240.3994-0.02140.413821.584367.4229119.0931
720.60610.234-0.05932.18520.26651.62850.0355-0.02460.09960.3657-0.14850.26080.3246-0.41150.01210.3802-0.13440.01730.7062-0.04510.46727.708749.2381124.5111
731.13780.5965-1.13880.867-1.41222.79790.12430.1415-0.01020.0580.42620.967-0.0195-1.5801-0.31170.3943-0.05190.01060.57320.02820.580918.996961.6303139.8857
741.1648-0.5481-0.2610.7210.44971.19760.0059-0.42160.01170.1579-0.21420.21850.0401-0.41430.16180.355-0.1125-0.02390.6115-0.11970.50547.5653.7306120.6236
750.7585-0.39070.3232.5832-0.87222.2674-0.2619-0.1927-1.1203-0.90590.29910.02691.4578-0.61070.09950.5444-0.04650.0180.33750.00770.548229.626640.13109.2368
761.7392-0.9452-0.52192.79110.63780.7250.18120.041-0.263-0.30740.0838-0.384-0.0010.0394-0.24770.42070.1246-0.09390.4886-0.08010.396440.482236.3468141.1685
770.2617-0.1315-0.21960.58170.43581.2372-0.112-0.03390.04910.03260.00610.2746-0.2313-0.4070.00410.38290.172-0.05840.4042-0.04310.533718.264180.6347155.1185
780.2291-0.45770.28951.0113-0.06953.8073-0.31010.0098-0.1676-0.26260.02510.37640.2131-0.37170.03690.3720.0207-0.01180.4415-0.03510.396137.363936.6448137.8958
791.85012.24620.21873.5712-0.56190.55480.598-0.156-0.2215-0.69380.4069-0.4981-0.28080.6267-0.1401-2.51381.6635-1.22490.1650.3881-0.142439.289647.9726135.9268
801.27740.70660.05480.8550.45771.9738-0.01470.47150.0929-0.1298-0.0594-0.3588-0.2732-0.08230.06740.1640.0562-0.01210.27190.0310.269737.348867.8674141.8336
810.8899-1.2895-0.21483.18851.40451.0046-0.1016-0.33090.632-0.20760.1879-0.449-0.811-0.0228-0.05510.65690.2576-0.10230.6524-0.08890.640330.091686.6353149.1111
820.9629-0.7401-0.55562.13521.54042.16490.0108-0.52730.78950.20330.2831-0.145-0.53060.2996-0.11480.86070.2461-0.0280.8051-0.08880.845720.756397.88158.9128
831.0935-0.61440.27880.9360.12991.1087-0.11520.2280.27940.2072-0.15990.0443-0.5048-0.22610.08570.44470.0577-0.0940.28230.05240.345723.222881.0197144.7268
843.27870.6652-0.23324.95830.54193.92940.1447-0.371-0.92670.20630.21270.69790.6805-0.1557-0.32690.50680.03710.02930.2790.06590.674429.331438.2234143.3789
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 160:180)
2X-RAY DIFFRACTION2(chain A and resid 181:278)
3X-RAY DIFFRACTION3(chain A and resid 279:283)
4X-RAY DIFFRACTION4(chain A and resid 284:356)
5X-RAY DIFFRACTION5(chain A and resid 357:397)
6X-RAY DIFFRACTION6(chain A and resid 398:420)
7X-RAY DIFFRACTION7(chain A and resid 421:437)
8X-RAY DIFFRACTION8(chain B and resid 1:8)
9X-RAY DIFFRACTION9(chain B and resid 9:21)
10X-RAY DIFFRACTION10(chain B and resid 22:35)
11X-RAY DIFFRACTION11(chain B and resid 36:66)
12X-RAY DIFFRACTION12(chain B and resid 67:91)
13X-RAY DIFFRACTION13(chain B and resid 92:101)
14X-RAY DIFFRACTION14(chain B and resid 102:107)
15X-RAY DIFFRACTION15(chain C and resid 128:196)
16X-RAY DIFFRACTION16(chain C and resid 197:227)
17X-RAY DIFFRACTION17(chain C and resid 228:256)
18X-RAY DIFFRACTION18(chain C and resid 257:291)
19X-RAY DIFFRACTION19(chain C and resid 292:315)
20X-RAY DIFFRACTION20(chain C and resid 316:334)
21X-RAY DIFFRACTION21(chain C and resid 335:394)
22X-RAY DIFFRACTION22(chain D and resid 1:7)
23X-RAY DIFFRACTION23(chain D and resid 8:24)
24X-RAY DIFFRACTION24(chain D and resid 25:44)
25X-RAY DIFFRACTION25(chain D and resid 45:61)
26X-RAY DIFFRACTION26(chain D and resid 62:77)
27X-RAY DIFFRACTION27(chain D and resid 78:109)
28X-RAY DIFFRACTION28(chain D and resid 110:119)
29X-RAY DIFFRACTION29(chain E and resid 160:181)
30X-RAY DIFFRACTION30(chain E and resid 182:294)
31X-RAY DIFFRACTION31(chain E and resid 295:349)
32X-RAY DIFFRACTION32(chain E and resid 350:394)
33X-RAY DIFFRACTION33(chain E and resid 395:399)
34X-RAY DIFFRACTION34(chain E and resid 400:419)
35X-RAY DIFFRACTION35(chain E and resid 420:437)
36X-RAY DIFFRACTION36(chain F and resid 7:12)
37X-RAY DIFFRACTION37(chain F and resid 13:33)
38X-RAY DIFFRACTION38(chain F and resid 34:45)
39X-RAY DIFFRACTION39(chain F and resid 66:73)
40X-RAY DIFFRACTION40(chain F and resid 74:92)
41X-RAY DIFFRACTION41(chain F and resid 93:99)
42X-RAY DIFFRACTION42(chain F and resid 100:107)
43X-RAY DIFFRACTION43(chain G and resid 125:175)
44X-RAY DIFFRACTION44(chain G and resid 176:230)
45X-RAY DIFFRACTION45(chain G and resid 231:258)
46X-RAY DIFFRACTION46(chain G and resid 259:291)
47X-RAY DIFFRACTION47(chain G and resid 292:315)
48X-RAY DIFFRACTION48(chain G and resid 316:340)
49X-RAY DIFFRACTION49(chain G and resid 341:399)
50X-RAY DIFFRACTION50(chain H and resid 1:13)
51X-RAY DIFFRACTION51(chain H and resid 14:29)
52X-RAY DIFFRACTION52(chain H and resid 30:37)
53X-RAY DIFFRACTION53(chain H and resid 38:50)
54X-RAY DIFFRACTION54(chain H and resid 51:68)
55X-RAY DIFFRACTION55(chain H and resid 69:101)
56X-RAY DIFFRACTION56(chain H and resid 102:118)
57X-RAY DIFFRACTION57(chain I and resid 160:170)
58X-RAY DIFFRACTION58(chain I and resid 171:294)
59X-RAY DIFFRACTION59(chain I and resid 295:361)
60X-RAY DIFFRACTION60(chain I and resid 362:393)
61X-RAY DIFFRACTION61(chain I and resid 394:400)
62X-RAY DIFFRACTION62(chain I and resid 401:420)
63X-RAY DIFFRACTION63(chain I and resid 421:437)
64X-RAY DIFFRACTION64(chain J and resid 5:14)
65X-RAY DIFFRACTION65(chain J and resid 15:21)
66X-RAY DIFFRACTION66(chain J and resid 22:34)
67X-RAY DIFFRACTION67(chain J and resid 35:66)
68X-RAY DIFFRACTION68(chain J and resid 67:92)
69X-RAY DIFFRACTION69(chain J and resid 93:102)
70X-RAY DIFFRACTION70(chain J and resid 103:107)
71X-RAY DIFFRACTION71(chain K and resid 123:181)
72X-RAY DIFFRACTION72(chain K and resid 182:228)
73X-RAY DIFFRACTION73(chain K and resid 229:259)
74X-RAY DIFFRACTION74(chain K and resid 260:296)
75X-RAY DIFFRACTION75(chain K and resid 297:315)
76X-RAY DIFFRACTION76(chain K and resid 316:340)
77X-RAY DIFFRACTION77(chain K and resid 341:399)
78X-RAY DIFFRACTION78(chain L and resid 1:7)
79X-RAY DIFFRACTION79(chain L and resid 8:16)
80X-RAY DIFFRACTION80(chain L and resid 17:33)
81X-RAY DIFFRACTION81(chain L and resid 34:44)
82X-RAY DIFFRACTION82(chain L and resid 45:57)
83X-RAY DIFFRACTION83(chain L and resid 58:100)
84X-RAY DIFFRACTION84(chain L and resid 101:119)

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