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- PDB-4riq: Crystal structure of DPY-30 dimerization/docking domain in comple... -

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Basic information

Entry
Database: PDB / ID: 4riq
TitleCrystal structure of DPY-30 dimerization/docking domain in complex with Ash2L Sdc1-DPY-30 Interacting region (SDI)
Components
  • Protein dpy-30 homolog
  • Set1/Ash2 histone methyltransferase complex subunit ASH2
KeywordsTransferase/Protein Binding / histone / chromatin / methylation / dimerization/docking module / allosteric regulator / Ash2L / WDR5 / RbBP5 / MLL1 / MLL2 / MLL3 / MLL4 / SET1A / SET1B / Transferase-Protein Binding complex
Function / homology
Function and homology information


Loss of Function of KMT2D in MLL4 Complex Formation in Kabuki Syndrome / MLL1/2 complex / Epigenetic regulation of gene expression by MLL3 and MLL4 complexes / MLL3/4 complex / Set1C/COMPASS complex / endosomal transport / Formation of WDR5-containing histone-modifying complexes / hemopoiesis / histone methyltransferase complex / MLL1 complex ...Loss of Function of KMT2D in MLL4 Complex Formation in Kabuki Syndrome / MLL1/2 complex / Epigenetic regulation of gene expression by MLL3 and MLL4 complexes / MLL3/4 complex / Set1C/COMPASS complex / endosomal transport / Formation of WDR5-containing histone-modifying complexes / hemopoiesis / histone methyltransferase complex / MLL1 complex / Regulation of PD-L1(CD274) transcription / transcription initiation-coupled chromatin remodeling / trans-Golgi network / Deactivation of the beta-catenin transactivating complex / Formation of the beta-catenin:TCF transactivating complex / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / response to estrogen / beta-catenin binding / PKMTs methylate histone lysines / Activation of anterior HOX genes in hindbrain development during early embryogenesis / MLL4 and MLL3 complexes regulate expression of PPARG target genes in adipogenesis and hepatic steatosis / transcription cis-regulatory region binding / positive regulation of cell population proliferation / DNA damage response / Golgi apparatus / protein homodimerization activity / nucleoplasm / zinc ion binding / identical protein binding / nucleus
Similarity search - Function
cAMP-dependent protein kinase regulatory subunit, dimerization-anchoring domain / : / Sdc1/DPY30 / cAMP-dependent Protein Kinase, Chain A / : / : / Set1/Ash2 histone methyltransferase complex subunit ASH2-like, WH / ASH2, PHD zinc finger / Dpy-30 motif / Dpy-30 motif ...cAMP-dependent protein kinase regulatory subunit, dimerization-anchoring domain / : / Sdc1/DPY30 / cAMP-dependent Protein Kinase, Chain A / : / : / Set1/Ash2 histone methyltransferase complex subunit ASH2-like, WH / ASH2, PHD zinc finger / Dpy-30 motif / Dpy-30 motif / Histone methyltransferase complex subunit ASH2 / SPRY domain / B30.2/SPRY domain / B30.2/SPRY domain profile. / B30.2/SPRY domain superfamily / Domain in SPla and the RYanodine Receptor. / SPRY domain / Concanavalin A-like lectin/glucanase domain superfamily / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
Protein dpy-30 homolog / Set1/Ash2 histone methyltransferase complex subunit ASH2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.231 Å
AuthorsTremblay, V. / Couture, J.-F.
CitationJournal: Structure / Year: 2014
Title: Molecular Basis for DPY-30 Association to COMPASS-like and NURF Complexes.
Authors: Tremblay, V. / Zhang, P. / Chaturvedi, C.P. / Thornton, J. / Brunzelle, J.S. / Skiniotis, G. / Shilatifard, A. / Brand, M. / Couture, J.F.
History
DepositionOct 7, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 17, 2014Provider: repository / Type: Initial release
Revision 1.1Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Protein dpy-30 homolog
B: Protein dpy-30 homolog
C: Set1/Ash2 histone methyltransferase complex subunit ASH2
D: Protein dpy-30 homolog
E: Protein dpy-30 homolog
F: Set1/Ash2 histone methyltransferase complex subunit ASH2
G: Protein dpy-30 homolog
H: Protein dpy-30 homolog
I: Set1/Ash2 histone methyltransferase complex subunit ASH2
J: Protein dpy-30 homolog
K: Protein dpy-30 homolog
L: Set1/Ash2 histone methyltransferase complex subunit ASH2
M: Protein dpy-30 homolog
N: Protein dpy-30 homolog
O: Set1/Ash2 histone methyltransferase complex subunit ASH2
P: Protein dpy-30 homolog
Q: Protein dpy-30 homolog
R: Set1/Ash2 histone methyltransferase complex subunit ASH2
S: Protein dpy-30 homolog
T: Protein dpy-30 homolog
U: Set1/Ash2 histone methyltransferase complex subunit ASH2
V: Protein dpy-30 homolog
X: Set1/Ash2 histone methyltransferase complex subunit ASH2
Z: Protein dpy-30 homolog
hetero molecules


Theoretical massNumber of molelcules
Total (without water)126,00832
Polymers125,23924
Non-polymers7698
Water41423
1
D: Protein dpy-30 homolog
E: Protein dpy-30 homolog
F: Set1/Ash2 histone methyltransferase complex subunit ASH2
hetero molecules

A: Protein dpy-30 homolog
B: Protein dpy-30 homolog
C: Set1/Ash2 histone methyltransferase complex subunit ASH2
J: Protein dpy-30 homolog
K: Protein dpy-30 homolog
L: Set1/Ash2 histone methyltransferase complex subunit ASH2
V: Protein dpy-30 homolog
X: Set1/Ash2 histone methyltransferase complex subunit ASH2
Z: Protein dpy-30 homolog
hetero molecules


Theoretical massNumber of molelcules
Total (without water)63,00416
Polymers62,62012
Non-polymers3844
Water1267
TypeNameSymmetry operationNumber
crystal symmetry operation1_455x-1,y,z1
identity operation1_555x,y,z1
Buried area20880 Å2
ΔGint-238 kcal/mol
Surface area21200 Å2
MethodPISA
2
G: Protein dpy-30 homolog
H: Protein dpy-30 homolog
I: Set1/Ash2 histone methyltransferase complex subunit ASH2
hetero molecules

M: Protein dpy-30 homolog
N: Protein dpy-30 homolog
O: Set1/Ash2 histone methyltransferase complex subunit ASH2
P: Protein dpy-30 homolog
Q: Protein dpy-30 homolog
R: Set1/Ash2 histone methyltransferase complex subunit ASH2
S: Protein dpy-30 homolog
T: Protein dpy-30 homolog
U: Set1/Ash2 histone methyltransferase complex subunit ASH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)63,00416
Polymers62,62012
Non-polymers3844
Water1629
TypeNameSymmetry operationNumber
crystal symmetry operation1_655x+1,y,z1
identity operation1_555x,y,z1
Buried area20540 Å2
ΔGint-238 kcal/mol
Surface area20960 Å2
MethodPISA
Unit cell
Length a, b, c (Å)56.270, 56.270, 95.090
Angle α, β, γ (deg.)90.08, 89.90, 115.39
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
Protein dpy-30 homolog / Dpy-30-like protein / Dpy-30L


Mass: 6300.285 Da / Num. of mol.: 16 / Fragment: UNP RESIDUES 45-99
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: DPY30 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9C005
#2: Protein/peptide
Set1/Ash2 histone methyltransferase complex subunit ASH2 / ASH2-like protein


Mass: 3054.341 Da / Num. of mol.: 8 / Fragment: UNP residues 603-618
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ASH2L, ASH2L1 / Plasmid: parallel vector / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta / References: UniProt: Q9UBL3
#3: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 23 / 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: 2.17 Å3/Da / Density % sol: 43.37 %
Crystal growTemperature: 323 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 0.2M MgCl2, 25% PEG 3350, 0.1M Tris pH 8.5 and 10 mM spermidine, VAPOR DIFFUSION, SITTING DROP, temperature 323K

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Data collection

DiffractionMean temperature: 200 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Apr 10, 2013
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.231→28.79 Å / Num. obs: 47679 / % possible obs: 95 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2
Reflection shellResolution: 2.231→2.33 Å / % possible all: 93.5

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Processing

Software
NameVersionClassification
StructureStudiodata collection
PHASERphasing
PHENIX(phenix.refine: 1.8.4_1496)refinement
d*TREKdata reduction
d*TREKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.231→28.675 Å / SU ML: 0.38 / σ(F): 1.99 / Phase error: 39.48 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2839 2414 5.07 %RANDOM
Rwork0.2357 ---
all0.2432 ---
obs0.2382 45135 92.78 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.231→28.675 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7344 0 40 23 7407
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0067596
X-RAY DIFFRACTIONf_angle_d1.11710443
X-RAY DIFFRACTIONf_dihedral_angle_d11.6622678
X-RAY DIFFRACTIONf_chiral_restr0.041300
X-RAY DIFFRACTIONf_plane_restr0.0061317
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.231-2.27680.43231010.38391884X-RAY DIFFRACTION66
2.2768-2.32630.39461420.37292725X-RAY DIFFRACTION93
2.3263-2.38040.39391170.35082640X-RAY DIFFRACTION93
2.3804-2.43990.41421340.35452706X-RAY DIFFRACTION93
2.4399-2.50580.37331410.34942667X-RAY DIFFRACTION93
2.5058-2.57950.39331540.32522662X-RAY DIFFRACTION94
2.5795-2.66270.43571430.35382655X-RAY DIFFRACTION94
2.6627-2.75780.41391490.31242709X-RAY DIFFRACTION94
2.7578-2.86810.31641350.31192722X-RAY DIFFRACTION95
2.8681-2.99850.37931690.31762731X-RAY DIFFRACTION95
2.9985-3.15640.37781530.3012696X-RAY DIFFRACTION95
3.1564-3.35390.31311480.25492735X-RAY DIFFRACTION96
3.3539-3.61240.33151400.22972702X-RAY DIFFRACTION96
3.6124-3.97510.27961200.21352834X-RAY DIFFRACTION96
3.9751-4.54830.23791630.17362705X-RAY DIFFRACTION97
4.5483-5.72290.24131560.18112752X-RAY DIFFRACTION96
5.7229-28.67750.18631490.2012640X-RAY DIFFRACTION92
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)
13.59661.8615-1.92114.50283.42628.196-0.75510.18790.8663-1.7840.3511-0.9791-0.31691.18380.18720.81140.00850.09850.65360.05040.65860.83515.4258-85.5625
22.54-0.22880.78492.28871.94155.55830.2671-0.81741.15180.0487-0.0013-0.71-0.94220.5731-0.2370.5806-0.17140.00330.7845-0.23220.94643.078712.7156-66.5822
39.7368-6.2764-2.73589.82031.32850.7888-1.179-0.16241.36460.3249-0.0508-0.2804-0.3579-0.0370.06860.9368-0.2059-0.04280.7969-0.17041.370610.627316.3539-74.6099
44.1149-0.56693.52923.4523-2.61794.4856-1.0050.83590.4820.87950.5659-0.58440.45622.45960.52330.65790.0916-0.07950.926-0.16550.6042-4.37534.1069-57.0038
56.7389-2.02372.25.3805-2.69449.79020.1643-0.3971.0817-0.16870.5356-0.2162-1.6029-0.4058-0.73180.5249-0.05550.08920.3993-0.05830.7749-6.848610.5693-71.2912
64.0955-3.45090.58565.85594.61058.92620.18260.50271.3866-0.8309-0.90540.2037-1.2359-0.43550.58340.83040.0222-0.01910.55560.04751.326-3.758518.3282-76.5879
78.69363.39810.72852.4451-0.54257.43520.2359-0.4346-0.73970.4363-0.36970.31110.80310.50420.22920.53560.0301-0.0120.6676-0.10490.63830.38690.4447-67.7387
86.2597-0.6742-0.97995.21590.29162.04560.3355-0.37650.58290.1191-0.59660.12041.450.26420.05260.6203-0.03850.07310.5808-0.03430.6714-7.9712.077-76.9647
99.95542.50283.56973.1094-1.23313.1193-0.18680.6092-0.46080.1295-0.2198-0.2631-0.4448-0.78720.09420.69990.0589-0.05080.6815-0.08580.8013-13.62522.3447-84.7871
105.55392.58186.14633.76480.17419.5556-0.3819-0.98010.44191.133-0.12350.3610.4917-0.59360.03520.719-0.0839-0.0030.89410.0650.57227.1877-0.092-53.9766
113.6016-1.3110.3682.37941.13777.05150.14870.3782-0.151-0.2912-0.19030.5338-0.6391-1.3498-0.05870.46610.062-0.06290.6869-0.06850.543323.39493.1443-73.9015
123.45415.0711-0.48277.8097-0.69140.08490.45310.3033-0.23030.1215-0.37710.31210.0698-0.1066-0.22110.5490.1796-0.04891.1172-0.13320.776114.83684.4809-69.7436
132.11031.39811.22622.48811.6561.17430.70241.50030.3934-0.8053-0.4212-0.7641-1.8714-0.7218-0.16821.02390.18130.11310.7711-0.02510.641231.98831.5813-89.0133
142.32840.9591-1.22539.30026.20045.57860.27080.33390.5594-0.2061-0.702-0.2599-0.4091-0.40430.43590.45070.0396-0.01240.64770.13380.605132.85833.5607-77.5693
153.67290.69670.81125.2804-2.03859.8561-0.1568-0.42590.8104-0.0251-0.02530.243-0.8885-0.57150.08080.65940.1061-0.11170.6201-0.12870.670727.152411.528-65.68
163.4769-3.6612-3.82473.90953.9274.18940.06480.0425-1.5536-0.1128-0.9280.6114-0.3291-1.4890.42380.6135-0.0101-0.01680.7436-0.01340.631729.2435-6.1164-75.0643
177.7813-0.59772.862.18424.11319.8394-1.18470.421-0.2713-0.49420.35780.9035-0.37010.17760.68160.414-0.0095-0.03410.44850.09260.558536.5198-0.612-66.1774
187.4481-0.7165-4.10172.11962.11643.84770.0896-0.55171.3184-0.07160.2423-0.016-0.83830.0177-0.89690.6413-0.05520.12070.72440.02430.73741.77143.0335-57.4386
197.8208-0.3898-2.16180.5342-0.19591.2398-0.3605-0.0461-0.21041.175-0.5357-0.9957-0.34521.01461.04730.6665-0.0287-0.02680.72860.04970.6924-9.4798-2.319-9.3923
202.6509-0.86571.54151.4817-1.71894.22730.13470.31850.0166-0.6356-0.6412-0.7640.57941.01840.30090.56150.08640.11750.86960.14660.6546-5.224-6.7757-29.4083
219.48612.2938-4.6282.70550.89984.18440.8645-0.91341.58920.5905-1.2965-1.23860.59252.02710.14340.57320.1074-0.00091.50270.27670.77653.1622-5.153-19.6149
221.804-1.69960.71594.04423.27166.52680.6730.9833-0.6311-2.27970.09140.9007-0.8122.427-0.55410.8610.2254-0.07391.1479-0.10670.638-14.9911-2.8893-40.5854
233.3404-0.60632.41764.0369-1.6637.98360.12650.1534-0.0908-0.0531-0.67270.22260.4038-0.09490.5230.46670.0377-0.00110.5508-0.02670.637-16.1591-7.1657-27.8867
242.9065-1.8151-1.61876.22890.50091.9959-0.4576-0.4123-0.9510.35420.0060.35621.61191.42890.40730.70750.09420.13010.69510.11770.639-9.8687-14.3459-18.0559
252.3745-1.53051.74854.2353-5.03186.0835-0.5715-0.21051.1382-0.5668-0.355-1.07070.29410.7641.04260.71750.10740.02230.75240.05680.6628-12.60943.7824-27.3648
266.7524-0.5982-0.95434.4254-0.00691.1846-0.56610.48980.2182-0.07120.7238-0.16060.6382-0.4328-0.2370.5616-0.065-0.0350.6349-0.04520.6244-20.1337-1.8419-18.2766
273.6061-0.7202-2.96243.53130.74482.4325-0.2224-1.1505-0.4080.40661.8858-1.08170.9366-0.3925-1.44480.67630.0084-0.1230.67320.09070.7473-25.1398-5.7351-9.2496
286.9492-0.59031.59566.90771.86119.21160.05150.30841.0558-0.62330.1678-1.16890.49890.7047-0.25250.53610.09630.18410.61820.02590.69415.3841-8.7735-84.2866
291.99732.43053.88736.72692.63278.72930.17481.53880.9046-0.03340.1901-0.02640.2357-0.1665-0.04880.6160.03780.03040.60780.01380.5438-10.9848-14.0174-91.1036
304.756-3.1494-0.49474.2611.7363.77960.35090.37160.0029-1.0344-0.60420.5601-0.0471-0.12930.13450.81190.0488-0.10480.5646-0.02770.593-8.3349-20.8788-92.0114
319.3274-4.5967-1.5318.4796-2.14376.45380.4105-0.64840.0550.5481-0.8380.2436-0.0479-0.41910.42730.6118-0.08120.02070.556-0.05140.5217-19.6119-15.7845-83.0315
326.78261.1987-0.54445.57021.18237.35780.2529-0.1717-0.95370.4787-0.1481-0.50450.6981.12010.02660.58450.1006-0.07880.57540.00190.53441.1266-17.2364-79.0799
335.57132.7916-1.78632.4409-2.56516.36270.61980.13550.14790.2661-0.1550.49950.90320.6617-0.54530.92960.14490.05550.5370.00950.4288-2.29-24.1684-82.7482
343.5648-3.3305-4.3683.18044.19245.44510.45680.5584-0.5521-0.8704-0.64120.97581.5218-0.92010.52110.7960.0538-0.02280.6783-0.00120.6268-12.6035-6.7465-85.6371
359.5249-3.86186.50993.4931-2.62944.57490.3911-0.91240.6556-0.0614-0.4129-0.41610.9189-0.76930.46820.5831-0.113-0.08850.67740.040.5702-4.3956-8.1527-75.0302
364.36671.7835-2.8947.0123-5.14294.42941.0566-1.00581.3463-0.8887-0.5924-0.73710.99783.1232-0.82810.7380.12190.02680.9774-0.00130.68593.6715-8.0662-66.6313
377.99672.38541.69172.70630.28428.244-0.36280.3342-1.2763-1.9986-0.0840.3176-0.5719-0.64540.54240.87760.0162-0.10340.6311-0.09510.696315.1668-8.246-38.3393
385.2289-0.76861.70513.3376-2.14463.45540.3158-1.376-1.3755-0.1690.4190.36161.0139-0.8446-0.76950.5272-0.0453-0.00330.74730.20670.910313.9189-13.3584-18.0541
394.7637-0.0080.29692.72561.00420.35-0.73680.0622-0.85590.21740.48020.6714-0.65950.06260.38260.8978-0.162-0.11940.63260.26621.04359.536-19.0825-23.4409
406.3021-0.7831-1.29656.95094.0753.905-1.3447-0.685-2.01340.48031.9581.5475-0.2452-1.0601-0.50150.59690.03220.11230.91080.18290.934920.4364-8.6956-7.1405
414.1737-2.7205-0.00752.4288-0.53414.35280.1685-0.0715-1.1883-0.3510.03460.25891.08960.3931-0.10780.6745-0.0117-0.03320.45410.07020.877420.9739-15.2398-26.6451
426.6026-2.5065-0.00042.01574.2831.98640.33660.35540.4311-0.82761.081-0.10252.15651.6202-0.78461.01360.0627-0.02110.55420.4292.016927.146-22.2641-22.0702
439.90677.0428-1.24058.0189-0.32076.70210.0082-0.57911.08690.4175-0.32920.9529-0.0285-0.07190.29060.60560.0351-0.07780.77680.08530.699114.2909-2.0807-18.4868
446.3457-2.8825-4.27763.58021.7652.91-0.0252-0.1379-1.4961-0.1136-0.14660.7591-1.260.08390.40940.52270.00930.02130.55240.07680.659623.2257-4.3198-27.3904
452.0697-2.2514-2.23999.08332.84153.0697-0.78890.38670.2131-0.52480.1051-0.20730.0503-0.39050.75390.64920.1055-0.11140.81880.00360.651230.2961-4.6533-37.178
462.42184.0019-2.54837.5014-2.81714.31760.977-0.2355-0.44450.9221-0.4142-1.1875-0.12330.8168-0.66650.73310.1216-0.10880.8483-0.10420.667241.519111.6422-9.5774
472.4016-1.37431.11939.4971-1.16929.1233-0.6369-1.0960.67641.11540.50410.9918-0.123-1.23640.22810.75170.08760.08690.7792-0.06540.568423.09112.1486-3.0047
485.83971.9604-0.04063.02481.54092.64511.2721-0.4359-0.07990.6735-0.5135-0.12830.60820.4725-0.75371.03970.0958-0.03340.7805-0.04490.570929.532818.55-0.9345
494.77460.14942.17862.54711.47967.5980.2183-0.82190.05740.1841-0.26520.7735-0.9822-0.08840.25570.71860.18070.04590.90580.03720.577917.68668.5347-10.7517
504.9823.2365-0.37844.69630.74426.1777-0.75550.24550.6177-1.14110.6398-0.6739-1.45660.05040.11220.9654-0.07990.09710.5397-0.06380.597535.552218.4542-14.9572
516.3576-3.3856-1.34469.6943-1.52155.7536-0.1718-0.35760.8817-1.12750.2378-0.4157-1.4526-0.6632-0.11471.27220.11660.07160.5791-0.06610.5230.438623.5142-10.9467
522.3701-1.8229-1.93143.17993.16133.330.6182-2.1665-1.0598-0.07131.32870.8837-0.7586-2.1074-2.49380.66790.07730.0661.09310.12040.688527.52791.9872-7.7964
535.4545-2.3845-4.12218.8004-2.37545.40890.59390.5615-0.0584-0.378-0.54530.2483-1.6917-1.67190.18740.77090.070.0610.8489-0.07430.566331.67957.0942-13.9523
545.4467-4.7885-2.4727.19192.37022.1851-0.30120.1792-0.5392-0.9224-0.02920.4024-0.6541-0.23840.28050.91030.014-0.03680.75520.050.730738.782410.4463-23.7753
554.39763.31144.17523.84032.09494.7814-0.9458-0.9519-0.79640.04070.33120.6172-1.0859-0.56640.07460.52820.0617-0.05640.66780.05980.79858.61884.5194-33.3392
566.94350.2208-2.49834.4159-1.43786.24850.08130.0481-0.2837-0.934-0.15820.04740.1031-0.3050.05250.68760.0841-0.04270.5862-0.00450.457421.11159.6407-41.2601
578.2527-2.9658-0.03764.8244-2.04875.50490.12220.61840.3329-0.906-0.1993-0.36720.03770.08250.09970.76270.02820.08840.53570.05820.47624.36318.7145-44.4229
586.2186-0.859-0.51072.0408-3.9738.46560.47990.0471.0374-0.167-1.0942-0.91260.55991.86910.6670.48260.00050.0160.81090.17860.682840.544213.3932-37.1132
592.2689-2.512-0.67524.4266-0.06843.7319-0.1501-0.01530.11610.28840.2193-0.0977-0.23430.1160.08390.6904-0.0379-0.01030.58880.01920.514128.117214.0571-32.3434
604.71612.1607-0.89918.0852-2.09885.5095-0.08430.460.38430.17210.28160.6191-1.0888-0.7738-0.1080.72690.20080.0150.60120.01970.573815.414519.1784-34.2537
612.7362-0.1872.79629.1799-4.89765.2190.0750.33030.5796-0.3262-0.7595-1.089-0.41290.77630.46180.56840.00240.02510.48050.06530.505528.494.4085-37.0345
623.5936-4.00490.74187.82522.27993.030.4759-0.964-0.2992-0.4904-0.64130.3632-1.53670.5086-0.05270.694-0.04380.00680.6999-0.05120.688320.94175.9511-27.1285
634.3159-0.6838-1.78344.91575.23216.04411.4481-0.6486-0.2108-0.5067-1.19481.2071-0.9811-4.3289-0.4760.64080.15720.04771.01540.03030.647412.96555.7157-19.1691
649.0975-0.3583.23955.3653-2.07499.34950.1881-0.70870.37630.2942-0.3230.69880.9509-0.7958-0.02310.72310.02050.09640.59640.01580.599-23.9542-14.6695-56.181
654.24120.83772.99615.66732.2528.5610.1872-0.334-0.77971.43470.3514-1.34171.83781.7041-0.23340.83730.2186-0.15240.98460.04670.6431-2.8177-16.3721-51.0535
664.32511.99241.22622.545-1.08492.07720.41140.10470.28181.01370.09360.4575-0.7267-1.0199-0.69631.0930.08210.05790.75660.13650.5712-14.1551-20.7028-47.3153
675.50592.96655.31772.19663.28195.68120.41140.2278-0.00950.29210.5194-0.10821.240.9071-0.9640.63860.15050.02250.88060.06390.7159-12.2399-5.9439-56.9561
684.09415.2966-0.14349.2941-2.85673.05121.2591-0.21350.1127-0.1549-0.49230.8590.78020.8419-0.85450.5760.0213-0.07360.5895-0.00880.5498-18.1796-11.2053-66.5325
690.9116-0.50630.75691.43370.05712.5060.60950.5721-0.5742-0.46710.23790.24842.0091-2.9265-0.37690.8613-0.3403-0.07370.9335-0.15860.5499-24.1643-14.3116-73.8641
703.97116.6955-4.21041.9955-7.14494.47350.1578-0.0907-0.69982.0635-1.4458-3.2019-0.61590.36820.810.61430.2579-0.17821.2537-0.24860.88714.1784-9.5855-56.9851
714.09972.5790.26577.471-0.78444.0011-0.0148-0.0570.0079-0.26910.17590.11290.93360.5008-0.12030.78340.13120.0250.64020.00110.4693-10.4879-15.8592-61.6394
721.10380.2077-2.53955.45371.60678.6396-0.4045-0.6215-0.5780.26130.1967-0.14592.2961-0.71850.08361.2127-0.0161-0.03480.70190.1480.6692-17.6241-26-57.7288
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 48:59)
2X-RAY DIFFRACTION2(chain A and resid 60:88)
3X-RAY DIFFRACTION3(chain A and resid 89:96)
4X-RAY DIFFRACTION4(chain B and resid 49:55)
5X-RAY DIFFRACTION5(chain B and resid 56:74)
6X-RAY DIFFRACTION6(chain B and resid 75:95)
7X-RAY DIFFRACTION7(chain C and resid 505:515)
8X-RAY DIFFRACTION8(chain C and resid 516:521)
9X-RAY DIFFRACTION9(chain C and resid 522:528)
10X-RAY DIFFRACTION10(chain D and resid 46:55)
11X-RAY DIFFRACTION11(chain D and resid 56:86)
12X-RAY DIFFRACTION12(chain D and resid 87:96)
13X-RAY DIFFRACTION13(chain E and resid 47:52)
14X-RAY DIFFRACTION14(chain E and resid 53:66)
15X-RAY DIFFRACTION15(chain E and resid 67:95)
16X-RAY DIFFRACTION16(chain F and resid 505:513)
17X-RAY DIFFRACTION17(chain F and resid 514:521)
18X-RAY DIFFRACTION18(chain F and resid 522:528)
19X-RAY DIFFRACTION19(chain G and resid 47:61)
20X-RAY DIFFRACTION20(chain G and resid 62:90)
21X-RAY DIFFRACTION21(chain G and resid 91:96)
22X-RAY DIFFRACTION22(chain H and resid 47:53)
23X-RAY DIFFRACTION23(chain H and resid 54:69)
24X-RAY DIFFRACTION24(chain H and resid 70:95)
25X-RAY DIFFRACTION25(chain I and resid 505:513)
26X-RAY DIFFRACTION26(chain I and resid 514:522)
27X-RAY DIFFRACTION27(chain I and resid 523:528)
28X-RAY DIFFRACTION28(chain J and resid 47:64)
29X-RAY DIFFRACTION29(chain J and resid 65:74)
30X-RAY DIFFRACTION30(chain J and resid 75:95)
31X-RAY DIFFRACTION31(chain K and resid 47:61)
32X-RAY DIFFRACTION32(chain K and resid 62:79)
33X-RAY DIFFRACTION33(chain K and resid 80:95)
34X-RAY DIFFRACTION34(chain L and resid 505:513)
35X-RAY DIFFRACTION35(chain L and resid 514:523)
36X-RAY DIFFRACTION36(chain L and resid 524:528)
37X-RAY DIFFRACTION37(chain M and resid 47:60)
38X-RAY DIFFRACTION38(chain M and resid 61:81)
39X-RAY DIFFRACTION39(chain M and resid 82:96)
40X-RAY DIFFRACTION40(chain N and resid 48:53)
41X-RAY DIFFRACTION41(chain N and resid 54:89)
42X-RAY DIFFRACTION42(chain N and resid 90:95)
43X-RAY DIFFRACTION43(chain O and resid 505:511)
44X-RAY DIFFRACTION44(chain O and resid 512:521)
45X-RAY DIFFRACTION45(chain O and resid 522:528)
46X-RAY DIFFRACTION46(chain P and resid 51:64)
47X-RAY DIFFRACTION47(chain P and resid 65:79)
48X-RAY DIFFRACTION48(chain P and resid 80:95)
49X-RAY DIFFRACTION49(chain Q and resid 47:61)
50X-RAY DIFFRACTION50(chain Q and resid 62:78)
51X-RAY DIFFRACTION51(chain Q and resid 79:95)
52X-RAY DIFFRACTION52(chain R and resid 505:511)
53X-RAY DIFFRACTION53(chain R and resid 512:517)
54X-RAY DIFFRACTION54(chain R and resid 518:528)
55X-RAY DIFFRACTION55(chain S and resid 48:54)
56X-RAY DIFFRACTION56(chain S and resid 55:75)
57X-RAY DIFFRACTION57(chain S and resid 76:95)
58X-RAY DIFFRACTION58(chain T and resid 47:53)
59X-RAY DIFFRACTION59(chain T and resid 54:69)
60X-RAY DIFFRACTION60(chain T and resid 70:95)
61X-RAY DIFFRACTION61(chain U and resid 506:514)
62X-RAY DIFFRACTION62(chain U and resid 515:523)
63X-RAY DIFFRACTION63(chain U and resid 524:528)
64X-RAY DIFFRACTION64(chain V and resid 47:69)
65X-RAY DIFFRACTION65(chain V and resid 70:81)
66X-RAY DIFFRACTION66(chain V and resid 82:95)
67X-RAY DIFFRACTION67(chain X and resid 505:515)
68X-RAY DIFFRACTION68(chain X and resid 516:521)
69X-RAY DIFFRACTION69(chain X and resid 522:528)
70X-RAY DIFFRACTION70(chain Z and resid 47:52)
71X-RAY DIFFRACTION71(chain Z and resid 53:74)
72X-RAY DIFFRACTION72(chain Z and resid 75:93)

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