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- PDB-5zrf: Crystal structure of human topoisomerase II beta in complex with ... -

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Basic information

Entry
Database: PDB / ID: 5zrf
TitleCrystal structure of human topoisomerase II beta in complex with 5-iodouridine-containing-DNA and etoposide in space group p21
Components
  • DNA (5'-D(P*AP*GP*CP*CP*GP*AP*GP*C)-3')
  • DNA topoisomerase 2-beta
  • DNA/RNA (5'-R(P*(IU))-D(P*GP*CP*AP*GP*C)-R(P*(IU))-D(P*CP*GP*GP*C)-R(P*(IU))-3')
KeywordsISOMERASE/DNA / Type II topoisomerase / Anti-cancer drug / TopoII cleavage complex / Isomerase-DNA complex / ISOMERASE-DNA-ISOMERASE INHIBITOR complex
Function / homology
Function and homology information


positive regulation of single stranded viral RNA replication via double stranded DNA intermediate / sister chromatid segregation / resolution of meiotic recombination intermediates / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / DNA topoisomerase (ATP-hydrolysing) / cellular response to ATP / positive regulation of double-strand break repair via nonhomologous end joining / SUMOylation of DNA replication proteins / DNA topological change / ribonucleoprotein complex binding ...positive regulation of single stranded viral RNA replication via double stranded DNA intermediate / sister chromatid segregation / resolution of meiotic recombination intermediates / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / DNA topoisomerase (ATP-hydrolysing) / cellular response to ATP / positive regulation of double-strand break repair via nonhomologous end joining / SUMOylation of DNA replication proteins / DNA topological change / ribonucleoprotein complex binding / forebrain development / axonogenesis / B cell differentiation / neuron migration / cellular response to hydrogen peroxide / cellular senescence / ribonucleoprotein complex / chromatin binding / nucleolus / DNA binding / nucleoplasm / ATP binding / metal ion binding / nucleus / cytosol
Similarity search - Function
DTHCT / DTHCT (NUC029) region / DNA topoisomerase 2, TOPRIM domain / DNA topoisomerase II, eukaryotic-type / C-terminal associated domain of TOPRIM / C-terminal associated domain of TOPRIM / Topoisomerase (Topo) IIA-type catalytic domain profile. / DNA topoisomerase, type IIA, alpha-helical domain superfamily / DNA topoisomerase, type IIA, domain A / DNA topoisomerase, type IIA, domain A, alpha-beta ...DTHCT / DTHCT (NUC029) region / DNA topoisomerase 2, TOPRIM domain / DNA topoisomerase II, eukaryotic-type / C-terminal associated domain of TOPRIM / C-terminal associated domain of TOPRIM / Topoisomerase (Topo) IIA-type catalytic domain profile. / DNA topoisomerase, type IIA, alpha-helical domain superfamily / DNA topoisomerase, type IIA, domain A / DNA topoisomerase, type IIA, domain A, alpha-beta / DNA gyrase/topoisomerase IV, subunit A / DNA Topoisomerase IV / DNA topoisomerase, type IIA, subunit B, domain 2 / DNA gyrase B / DNA topoisomerase, type IIA / DNA topoisomerase, type IIA, conserved site / DNA topoisomerase II signature. / TopoisomeraseII / DNA topoisomerase, type IIA, subunit B, C-terminal / Toprim domain / DNA topoisomerase, type IIA-like domain superfamily / Toprim domain profile. / TOPRIM domain / Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase / Histidine kinase/HSP90-like ATPase / Histidine kinase/HSP90-like ATPase superfamily / Ribosomal protein S5 domain 2-type fold, subgroup / Ribosomal protein S5 domain 2-type fold
Similarity search - Domain/homology
Chem-EVP / DNA / DNA/RNA hybrid / DNA/RNA hybrid (> 10) / DNA topoisomerase 2-beta
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
AuthorsChen, S.F. / Wang, Y.R. / Wu, C.C. / Chan, N.L.
CitationJournal: Nat Commun / Year: 2018
Title: Structural insights into the gating of DNA passage by the topoisomerase II DNA-gate.
Authors: Chen, S.F. / Huang, N.L. / Lin, J.H. / Wu, C.C. / Wang, Y.R. / Yu, Y.J. / Gilson, M.K. / Chan, N.L.
History
DepositionApr 24, 2018Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Aug 8, 2018Provider: repository / Type: Initial release
Revision 1.1Feb 20, 2019Group: Data collection / 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.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Nov 22, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_initial_refinement_model / pdbx_struct_conn_angle / refine_hist / struct_conn / struct_conn_type
Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _refine_hist.d_res_high / _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.ptnr2_label_seq_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: DNA topoisomerase 2-beta
B: DNA topoisomerase 2-beta
C: DNA (5'-D(P*AP*GP*CP*CP*GP*AP*GP*C)-3')
D: DNA/RNA (5'-R(P*(IU))-D(P*GP*CP*AP*GP*C)-R(P*(IU))-D(P*CP*GP*GP*C)-R(P*(IU))-3')
E: DNA (5'-D(P*AP*GP*CP*CP*GP*AP*GP*C)-3')
F: DNA/RNA (5'-R(P*(IU))-D(P*GP*CP*AP*GP*C)-R(P*(IU))-D(P*CP*GP*GP*C)-R(P*(IU))-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)198,12914
Polymers196,8066
Non-polymers1,3238
Water9,440524
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17030 Å2
ΔGint-99 kcal/mol
Surface area60200 Å2
MethodPISA
Unit cell
Length a, b, c (Å)80.147, 176.270, 94.331
Angle α, β, γ (deg.)90.00, 111.44, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein / DNA chain / DNA/RNA hybrid , 3 types, 6 molecules ABCEDF

#1: Protein DNA topoisomerase 2-beta / DNA topoisomerase II / beta isozyme


Mass: 91928.367 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TOP2B / Plasmid: pET51b / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q02880, EC: 5.99.1.3
#2: DNA chain DNA (5'-D(P*AP*GP*CP*CP*GP*AP*GP*C)-3')


Mass: 2436.619 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA/RNA hybrid DNA/RNA (5'-R(P*(IU))-D(P*GP*CP*AP*GP*C)-R(P*(IU))-D(P*CP*GP*GP*C)-R(P*(IU))-3')


Mass: 4037.988 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 3 types, 532 molecules

#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mg
#5: Chemical ChemComp-EVP / (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside / Etoposide / VP-16 / Etoposide


Mass: 588.557 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: C29H32O13 / Comment: medication, chemotherapy*YM
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 524 / 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: 3.14 Å3/Da / Density % sol: 60.86 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop
Details: Magnesium Acetate, 2-(N-morpholino)ethanesulfonic, 2-methyl-2,4-pentanediol

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSRRC / Beamline: BL15A1 / Wavelength: 1 Å
DetectorType: RAYONIX MX300HE / Detector: CCD / Date: May 17, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.3→20 Å / Num. obs: 99792 / % possible obs: 92.2 % / Redundancy: 2.9 % / CC1/2: 0.93 / Net I/σ(I): 18.4
Reflection shellResolution: 2.3→2.38 Å / CC1/2: 0.738 / Rsym value: 0.473

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
HKL-2000data collection
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3QX3

3qx3


Resolution: 2.3→19.869 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.34 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2265 1989 1.99 %
Rwork0.1886 --
obs0.1894 99750 92.02 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.3→19.869 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10414 822 90 524 11850
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00611706
X-RAY DIFFRACTIONf_angle_d0.86316043
X-RAY DIFFRACTIONf_dihedral_angle_d14.016818
X-RAY DIFFRACTIONf_chiral_restr0.0511804
X-RAY DIFFRACTIONf_plane_restr0.0061916
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.35170.2971310.23876322X-RAY DIFFRACTION83
2.3517-2.41520.26711230.22816447X-RAY DIFFRACTION85
2.4152-2.48610.28651490.22126464X-RAY DIFFRACTION86
2.4861-2.56620.251330.21186603X-RAY DIFFRACTION87
2.5662-2.65770.25441290.20536664X-RAY DIFFRACTION88
2.6577-2.76380.24921440.21126837X-RAY DIFFRACTION90
2.7638-2.88930.26611380.21737007X-RAY DIFFRACTION93
2.8893-3.04110.23311380.21527080X-RAY DIFFRACTION93
3.0411-3.23090.28451450.20457183X-RAY DIFFRACTION95
3.2309-3.47910.23121460.18797263X-RAY DIFFRACTION96
3.4791-3.8270.20021570.17127314X-RAY DIFFRACTION96
3.827-4.37560.18441470.1617427X-RAY DIFFRACTION98
4.3756-5.49340.21971560.16427564X-RAY DIFFRACTION99
5.4934-19.86960.20061530.18957586X-RAY DIFFRACTION99
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)
10.01110.0250.03520.01680.01150.03480.19560.15180.0913-0.64690.0115-0.041-0.25740.23430.04150.65850.19350.11170.8818-0.10240.433349.190386.343639.9346
20.02280.1074-0.20820.2154-0.17340.15850.13480.89470.1388-0.1069-0.1136-0.2031-0.0983-0.02620.00030.39790.12780.09290.7214-0.01550.481954.254489.196646.8487
30.11520.1530.0080.16070.0693-0.00160.12850.70030.0431-0.3708-0.17150.0839-0.07790.2951-0.02490.50970.15390.15390.78290.05910.460955.551189.893144.901
40.07730.0076-0.01690.0090.03190.05790.0839-0.0382-0.2722-0.0913-0.1316-0.46110.2011-0.1131-0.00010.43670.03630.05020.41580.01740.462937.501282.906658.1861
50.10150.1286-0.11590.0419-0.26380.1825-0.36630.2846-0.4307-0.4157-0.12230.17040.2789-0.0135-0.01020.53870.13150.08520.4856-0.13340.637543.789775.283351.2914
60.1899-0.08410.11660.0131-0.07930.19250.0915-0.01960.0943-0.27690.1903-0.17340.00340.26690.00060.32390.13560.06630.5401-0.03890.366253.247484.872352.9036
70.34680.0695-0.10940.029-0.11720.29060.0287-0.1118-0.1047-0.25780.04880.0959-0.010.29330.00020.31770.103-0.04680.456-0.00720.44244.81684.90261.6361
80.0150.05230.02490.08660.03570.0150.1186-0.3621-0.4161-0.4812-0.14170.23350.0445-0.05190.00240.50740.10280.01310.5998-0.0020.722353.692674.32159.8331
90.0170.0018-0.03270.02640.0148-0.00540.34170.29520.2460.0152-0.0241-0.17110.0331-0.055100.46090.19110.00840.5867-0.09480.633755.616589.281658.0865
100.0097-0.0185-0.00430.0109-0.00320.0040.2814-0.1321-0.04620.21-0.1146-0.3326-0.01370.18670.00010.6273-0.15950.12270.8489-0.09170.930259.4114101.596850.6498
110.2931-0.06040.23850.30660.33780.65220.52370.5322-0.23490.06670.4277-0.48140.09451.27310.4701-0.23630.49130.26120.7689-0.07810.576959.799488.543261.2956
120.01320.0026-0.06710.1767-0.10020.2226-0.0976-0.2081-0.3847-0.3662-0.20710.08360.38540.5253-0.14860.38510.25660.01940.58380.12430.520646.52479.504671.1218
130.978-0.21130.00810.0392-0.0660.2284-0.214-0.5064-0.61880.21050.4497-0.20620.26550.3533-0.07370.43330.1327-0.07470.62250.04640.335440.721989.700179.7869
140.1677-0.0756-0.19010.31020.33740.5352-0.0404-0.06440.02130.11280.1668-0.0221-0.08230.18790.00260.26630.018-0.00680.3819-0.01020.30434.6243104.229167.5638
150.30570.4236-0.01890.40060.65420.0685-0.08920.1529-0.0417-0.16540.1040.0775-0.0413-0.00200.30310.0585-0.03540.32250.02280.265619.4118105.580759.3237
160.288-0.3775-0.41130.24280.22850.72930.0621-0.10490.0189-0.04270.0001-0.088-0.00810.056100.32630.00950.03770.3199-0.00750.322425.7889108.557175.5856
170.34780.75960.65311.51971.00330.77040.0595-0.09050.03720.1921-0.19180.26730.2029-0.1083-00.29670.03090.03320.3469-0.04030.38012.652888.139666.5597
18-0.15570.1-0.03980.96080.61861.09340.0288-0.0378-0.0480.30110.071-0.0294-0.0848-0.01150.06010.31330.00290.0070.32710.01060.223124.9957118.372485.598
190.62960.03520.0470.3456-0.37930.33530.0792-0.1897-0.23160.8447-0.2459-0.1235-0.60730.332-0.01360.6635-0.0741-0.01520.4180.02630.397937.177147.957983.7456
20-0.14520.206-0.21530.5264-0.22430.5110.1613-0.00060.07560.2648-0.03790.2806-0.2725-0.0685-0.00260.54840.0350.09350.36390.06090.322522.886143.708181.9663
210.2938-0.1412-0.17910.5647-0.1010.14730.0151-0.01240.04640.0237-0.03750.0977-0.3781-0.1583-0.00020.34570.06990.02950.3439-0.0340.34387.9196115.325776.4301
22-0.00240.0110.00770.0347-0.03870.02340.00840.4782-0.3220.19130.3428-0.26430.21510.35880.00040.4620.0696-0.00370.41470.04240.704713.966486.893834.5088
230.1917-0.08820.04670.029-0.03060.12960.0167-0.2673-0.119-0.0630.10790.4229-0.02270.07960.00480.3388-0.0894-0.07390.33130.07070.68215.026492.210430.6391
240.04380.01040.00490.04660.05050.0980.1394-0.2793-0.31460.51140.10970.08120.1993-0.02930.00490.4898-0.15150.0440.57190.10230.68446.836898.075341.2349
250.0051-0.0262-0.00980.04390.0139-0.02640.1294-0.3503-0.26820.049-0.01510.579-0.1239-0.02830.00010.3655-0.02530.07340.40520.03550.64257.257394.723333.8762
260.0779-0.0025-0.00260.05670.0246-0.00220.08530.04440.0331-0.391-0.1186-0.08190.17380.0131-0.00030.3135-0.0346-0.01670.307-0.02440.36623.392101.631421.7983
270.1129-0.05710.01210.1008-0.14140.14490.0809-0.5239-0.342-0.3322-0.00820.07860.0570.388800.46310.0326-0.05730.3482-0.0170.460922.033792.221723.518
280.24080.0076-0.07060.03550.17760.68220.1553-0.14330.0941-0.60920.17620.55661.04940.08320.01360.6174-0.1703-0.20920.2938-0.04120.49269.318588.948314.0523
290.6511-0.1926-0.05150.28710.07970.94950.0793-0.00440.0673-0.34230.05080.5129-0.012-0.11010.14140.3177-0.0376-0.11410.2674-0.00690.464511.8789101.630624.472
300.0114-0.01490.0110.02160.02590.00660.1920.25470.0424-0.19760.093-0.22020.2422-0.2192-00.4977-0.0003-0.27140.4105-0.03910.54237.422697.478714.4833
310.0295-0.10480.0730.519-0.63930.77890.3037-0.5841-0.2003-0.07860.55810.82040.01720.1050.15920.2530.0346-0.00410.4605-0.02380.72135.3118105.640528.5826
320.0734-0.00520.08050.4532-0.26710.268-0.0576-0.8681-0.08050.13830.27030.84170.1833-0.12730.03270.3744-0.01350.26820.6751-0.07540.87260.4443106.476239.844
330.10970.04630.16470.34560.02220.667-0.16710.20440.0908-0.30780.05710.5786-0.1714-0.0665-0.06140.3046-0.0267-0.21750.2978-0.01160.5369.1953108.638915.3595
340.29120.0839-0.07330.0921-0.0790.0592-0.08820.38410.2256-0.4890.12370.3478-0.30710.09240.01050.43250.0462-0.07960.36110.09010.486318.8914124.557916.0119
350.22440.47880.09121.10270.25250.5110.0115-0.03260.04240.0411-0.01710.2455-0.17810.03790.00410.2493-0.01450.0090.3072-0.00650.330625.644121.01534.5984
360.52060.2999-0.4880.55240.1990.32770.0472-0.0614-0.11620.0448-0.02190.10050.02330.062200.3042-0.0633-0.02870.32160.01070.280540.6292119.039440.6918
370.1165-0.2253-0.10650.34690.17560.11420.09730.1326-0.14970.2678-0.13880.182-0.2108-0.09170.00120.3667-0.02830.0560.3441-0.01480.368527.5015133.298338.1473
380.0735-0.336-0.14110.4528-0.00150.58050.07360.0350.0828-0.2135-0.0027-0.1325-0.18960.080100.3053-0.04220.04090.3015-0.01420.27248.2974127.3922.9738
390.2316-0.28290.07670.2874-0.26650.71580.13110.0747-0.20890.1664-0.0472-0.27110.1078-0.0630.03640.235-0.0383-0.04460.3405-0.05850.538658.9534103.181624.4612
400.9076-0.23780.24770.42030.08850.56570.0957-0.5387-0.65250.13720.3722-0.2840.42510.13280.11630.5066-0.0958-0.03760.3871-0.1440.779762.476194.81323.9088
410.01060.01980.01780.0520.02340.0485-0.7911-0.1179-0.31180.65460.5097-0.2417-0.30220.36770.00060.47790.0858-0.07130.5136-0.00060.410260.4126106.887435.013
420.12130.11550.05690.2844-0.03080.0250.18270.4166-0.48260.0577-0.2978-0.2403-0.4046-0.194-0.0080.25540.03540.0710.4716-0.07980.525568.396799.229218.085
430.0023-0.01890.00950.0958-0.03250.0122-0.14430.32630.0895-0.4174-0.2531-0.0536-0.1421-0.1239-0.00320.449-0.0188-0.00680.5164-0.1060.466661.7455106.131514.0303
440.1210.0209-0.16390.0052-0.02620.16250.39750.2570.1212-0.5588-0.15520.036-0.17710.2814-0.00090.4485-0.0129-0.00810.4303-0.03270.348950.3428112.989516.5593
450.05030.02950.12640.04850.03960.13920.06880.38350.7252-0.0465-0.12330.028-0.2559-0.0725-00.4322-0.0017-0.07430.3870.02240.367932.5964130.384119.9688
46-0.0311-0.2011-0.03310.4317-0.00040.2978-0.00370.10090.0121-0.0364-0.06470.0369-0.2861-0.045-0.00260.3917-0.05160.02640.30060.0260.32636.0991150.365143.3043
470.04060.06670.12940.02480.09470.11370.1039-0.32690.42480.75860.13930.5397-0.908-0.6261-0.00020.9050.13190.11030.47280.05550.559121.2792162.95768.8056
480.06750.0678-0.05510.0369-0.03490.02480.56040.2409-0.05420.2349-0.3167-0.5157-0.40760.4358-0.00040.6001-0.02770.00490.38560.06280.482625.2413162.024658.6662
490.0078-0.0026-0.01120.0032-0.00020.0091-0.05740.3434-0.1551-0.3009-0.1877-0.1683-0.0022-0.157700.52650.0046-0.00330.4455-0.02050.442725.4255151.547747.4456
500.0444-0.0769-0.08670.0979-0.10170.11330.2170.3395-0.11220.3694-0.0628-0.0579-0.00240.1631-0.00010.5643-0.02350.08870.38210.04590.369829.0088154.043766.0136
51-0.09560.2701-0.1268-0.1270.2670.2050.02440.0012-0.22150.0679-0.0692-0.0522-0.62051.08-0.00060.5278-0.05580.00610.39830.06730.362542.9758156.599354.2196
520.37240.215-0.14090.23220.14780.2264-0.0306-0.2676-0.00440.25740.1666-0.0273-0.16650.117600.3588-0.0492-0.02070.3516-0.04140.36452.4074134.957739.0578
530.2354-0.1343-0.18080.0928-0.00220.1756-0.03380.1051-0.2912-0.19360.05440.05070.16260.0217-0.00010.39590.0162-0.03230.30430.01160.367126.31490.52861.8902
540.1686-0.268-0.1172-0.1233-0.1988-0.14960.2031-0.1020.0104-0.2484-0.11910.05280.19690.5518-0.00010.3930.0187-0.02020.43680.0070.296832.3993105.436827.3457
550.17920.02940.01420.2677-0.34050.2422-0.30180.0873-0.23040.21210.1231-0.07780.64930.28070.00010.40930.01620.01840.4405-0.02120.347634.5058108.751126.6758
560.42620.27820.0896-0.2544-0.2332-0.00260.0298-0.0003-0.068-0.29730.26570.1260.6635-0.0020.00120.48560.033-0.02890.40210.08880.422328.397789.159358.6743
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 452 through 461 )
2X-RAY DIFFRACTION2chain 'A' and (resid 462 through 489 )
3X-RAY DIFFRACTION3chain 'A' and (resid 490 through 502 )
4X-RAY DIFFRACTION4chain 'A' and (resid 503 through 513 )
5X-RAY DIFFRACTION5chain 'A' and (resid 514 through 542 )
6X-RAY DIFFRACTION6chain 'A' and (resid 543 through 559 )
7X-RAY DIFFRACTION7chain 'A' and (resid 560 through 576 )
8X-RAY DIFFRACTION8chain 'A' and (resid 577 through 583 )
9X-RAY DIFFRACTION9chain 'A' and (resid 584 through 591 )
10X-RAY DIFFRACTION10chain 'A' and (resid 638 through 645 )
11X-RAY DIFFRACTION11chain 'A' and (resid 646 through 658 )
12X-RAY DIFFRACTION12chain 'A' and (resid 659 through 670 )
13X-RAY DIFFRACTION13chain 'A' and (resid 671 through 694 )
14X-RAY DIFFRACTION14chain 'A' and (resid 707 through 771 )
15X-RAY DIFFRACTION15chain 'A' and (resid 772 through 828 )
16X-RAY DIFFRACTION16chain 'A' and (resid 829 through 884 )
17X-RAY DIFFRACTION17chain 'A' and (resid 885 through 1012 )
18X-RAY DIFFRACTION18chain 'A' and (resid 1013 through 1075 )
19X-RAY DIFFRACTION19chain 'A' and (resid 1076 through 1111 )
20X-RAY DIFFRACTION20chain 'A' and (resid 1135 through 1175 )
21X-RAY DIFFRACTION21chain 'A' and (resid 1176 through 1201 )
22X-RAY DIFFRACTION22chain 'B' and (resid 449 through 458 )
23X-RAY DIFFRACTION23chain 'B' and (resid 459 through 478 )
24X-RAY DIFFRACTION24chain 'B' and (resid 479 through 494 )
25X-RAY DIFFRACTION25chain 'B' and (resid 495 through 502 )
26X-RAY DIFFRACTION26chain 'B' and (resid 503 through 513 )
27X-RAY DIFFRACTION27chain 'B' and (resid 514 through 530 )
28X-RAY DIFFRACTION28chain 'B' and (resid 531 through 542 )
29X-RAY DIFFRACTION29chain 'B' and (resid 543 through 576 )
30X-RAY DIFFRACTION30chain 'B' and (resid 577 through 583 )
31X-RAY DIFFRACTION31chain 'B' and (resid 584 through 592 )
32X-RAY DIFFRACTION32chain 'B' and (resid 637 through 650 )
33X-RAY DIFFRACTION33chain 'B' and (resid 651 through 670 )
34X-RAY DIFFRACTION34chain 'B' and (resid 671 through 695 )
35X-RAY DIFFRACTION35chain 'B' and (resid 706 through 771 )
36X-RAY DIFFRACTION36chain 'B' and (resid 772 through 841 )
37X-RAY DIFFRACTION37chain 'B' and (resid 842 through 861 )
38X-RAY DIFFRACTION38chain 'B' and (resid 862 through 926 )
39X-RAY DIFFRACTION39chain 'B' and (resid 927 through 962 )
40X-RAY DIFFRACTION40chain 'B' and (resid 967 through 975 )
41X-RAY DIFFRACTION41chain 'B' and (resid 976 through 983 )
42X-RAY DIFFRACTION42chain 'B' and (resid 984 through 998 )
43X-RAY DIFFRACTION43chain 'B' and (resid 999 through 1004 )
44X-RAY DIFFRACTION44chain 'B' and (resid 1005 through 1015 )
45X-RAY DIFFRACTION45chain 'B' and (resid 1016 through 1030 )
46X-RAY DIFFRACTION46chain 'B' and (resid 1031 through 1076 )
47X-RAY DIFFRACTION47chain 'B' and (resid 1077 through 1095 )
48X-RAY DIFFRACTION48chain 'B' and (resid 1096 through 1101 )
49X-RAY DIFFRACTION49chain 'B' and (resid 1102 through 1110 )
50X-RAY DIFFRACTION50chain 'B' and (resid 1135 through 1150 )
51X-RAY DIFFRACTION51chain 'B' and (resid 1151 through 1175 )
52X-RAY DIFFRACTION52chain 'B' and (resid 1176 through 1201 )
53X-RAY DIFFRACTION53chain 'C' and (resid 1 through 8 )
54X-RAY DIFFRACTION54chain 'D' and (resid 10 through 19 )
55X-RAY DIFFRACTION55chain 'E' and (resid 1 through 8 )
56X-RAY DIFFRACTION56chain 'F' and (resid 10 through 19 )

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