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- PDB-4tuh: Bcl-xL in complex with inhibitor (Compound 10) -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 4tuh
TitleBcl-xL in complex with inhibitor (Compound 10)
ComponentsBcl-2-like protein 1
KeywordsAPOPTOSIS / Drug Design
Function / homology
Function and homology information


apoptotic process in bone marrow cell / SARS-CoV-1-mediated effects on programmed cell death / The NLRP1 inflammasome / dendritic cell apoptotic process / dendritic cell proliferation / positive regulation of mononuclear cell proliferation / BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members / negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage / negative regulation of execution phase of apoptosis / negative regulation of dendritic cell apoptotic process ...apoptotic process in bone marrow cell / SARS-CoV-1-mediated effects on programmed cell death / The NLRP1 inflammasome / dendritic cell apoptotic process / dendritic cell proliferation / positive regulation of mononuclear cell proliferation / BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members / negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage / negative regulation of execution phase of apoptosis / negative regulation of dendritic cell apoptotic process / negative regulation of mitochondrial outer membrane permeabilization involved in apoptotic signaling pathway / fertilization / regulation of mitochondrial membrane permeability / regulation of growth / negative regulation of protein localization to plasma membrane / Bcl-2 family protein complex / BH domain binding / NFE2L2 regulating tumorigenic genes / response to cycloheximide / STAT5 activation downstream of FLT3 ITD mutants / cellular response to alkaloid / hepatocyte apoptotic process / negative regulation of release of cytochrome c from mitochondria / negative regulation of reproductive process / negative regulation of developmental process / BH3 domain binding / germ cell development / apoptotic mitochondrial changes / negative regulation of anoikis / negative regulation of extrinsic apoptotic signaling pathway in absence of ligand / ectopic germ cell programmed cell death / negative regulation of endoplasmic reticulum stress-induced intrinsic apoptotic signaling pathway / negative regulation of intrinsic apoptotic signaling pathway / negative regulation of extrinsic apoptotic signaling pathway via death domain receptors / ovarian follicle development / extrinsic apoptotic signaling pathway in absence of ligand / negative regulation of autophagy / release of cytochrome c from mitochondria / regulation of cytokinesis / regulation of mitochondrial membrane potential / epithelial cell proliferation / response to cytokine / cellular response to amino acid stimulus / cellular response to gamma radiation / synaptic vesicle membrane / RAS processing / endocytosis / male gonad development / intrinsic apoptotic signaling pathway in response to DNA damage / spermatogenesis / nuclear membrane / Interleukin-4 and Interleukin-13 signaling / neuron apoptotic process / defense response to virus / in utero embryonic development / negative regulation of neuron apoptotic process / mitochondrial outer membrane / mitochondrial inner membrane / mitochondrial matrix / centrosome / negative regulation of apoptotic process / protein kinase binding / endoplasmic reticulum / mitochondrion / identical protein binding / cytosol / cytoplasm
Similarity search - Function
Apoptosis regulator, Bcl-X / Apoptosis regulator, Bcl-2/ BclX / Apoptosis regulator, Bcl-2, BH4 motif, conserved site / Apoptosis regulator, Bcl-2 family BH4 motif signature. / Apoptosis regulator, Bcl-2 protein, BH4 / Bcl-2 homology region 4 / Apoptosis regulator, Bcl-2 family BH4 motif profile. / BH4 Bcl-2 homology region 4 / Apoptosis regulator, Bcl-2, BH3 motif, conserved site / Apoptosis regulator, Bcl-2 family BH3 motif signature. ...Apoptosis regulator, Bcl-X / Apoptosis regulator, Bcl-2/ BclX / Apoptosis regulator, Bcl-2, BH4 motif, conserved site / Apoptosis regulator, Bcl-2 family BH4 motif signature. / Apoptosis regulator, Bcl-2 protein, BH4 / Bcl-2 homology region 4 / Apoptosis regulator, Bcl-2 family BH4 motif profile. / BH4 Bcl-2 homology region 4 / Apoptosis regulator, Bcl-2, BH3 motif, conserved site / Apoptosis regulator, Bcl-2 family BH3 motif signature. / Apoptosis regulator, Bcl-2, BH1 motif, conserved site / Apoptosis regulator, Bcl-2 family BH1 motif signature. / Apoptosis regulator, Bcl-2, BH2 motif, conserved site / Apoptosis regulator, Bcl-2 family BH2 motif signature. / BCL (B-Cell lymphoma); contains BH1, BH2 regions / Bcl-2 family / Bcl-2, Bcl-2 homology region 1-3 / Bcl2-like / Apoptosis regulator proteins, Bcl-2 family / BCL2-like apoptosis inhibitors family profile. / Bcl-2-like superfamily
Similarity search - Domain/homology
Chem-38H / ACETATE ION / Bcl-2-like protein 1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.8 Å
AuthorsCzabotar, P.E. / Lessense, G. / Smith, B.J. / Colman, P.M.
CitationJournal: Acs Med.Chem.Lett. / Year: 2014
Title: Structure-Guided Rescaffolding of Selective Antagonists of BCL-XL.
Authors: Koehler, M.F. / Bergeron, P. / Choo, E.F. / Lau, K. / Ndubaku, C. / Dudley, D. / Gibbons, P. / Sleebs, B.E. / Rye, C.S. / Nikolakopoulos, G. / Bui, C. / Kulasegaram, S. / Kersten, W.J. / ...Authors: Koehler, M.F. / Bergeron, P. / Choo, E.F. / Lau, K. / Ndubaku, C. / Dudley, D. / Gibbons, P. / Sleebs, B.E. / Rye, C.S. / Nikolakopoulos, G. / Bui, C. / Kulasegaram, S. / Kersten, W.J. / Smith, B.J. / Czabotar, P.E. / Colman, P.M. / Huang, D.C. / Baell, J.B. / Watson, K.G. / Hasvold, L. / Tao, Z.F. / Wang, L. / Souers, A.J. / Elmore, S.W. / Flygare, J.A. / Fairbrother, W.J. / Lessene, G.
History
DepositionJun 24, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 15, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 22, 2017Group: Data collection / Derived calculations ...Data collection / Derived calculations / Other / Refinement description / Source and taxonomy
Category: diffrn_source / entity_src_gen ...diffrn_source / entity_src_gen / pdbx_database_status / pdbx_struct_oper_list / software
Item: _diffrn_source.pdbx_synchrotron_site / _entity_src_gen.pdbx_alt_source_flag ..._diffrn_source.pdbx_synchrotron_site / _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2Dec 27, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / refine_hist
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _refine_hist.number_atoms_total / _refine_hist.pdbx_number_atoms_nucleic_acid / _refine_hist.pdbx_number_atoms_protein

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Bcl-2-like protein 1
B: Bcl-2-like protein 1
C: Bcl-2-like protein 1
D: Bcl-2-like protein 1
E: Bcl-2-like protein 1
F: Bcl-2-like protein 1
G: Bcl-2-like protein 1
H: Bcl-2-like protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,78231
Polymers143,3448
Non-polymers6,43823
Water15,421856
1
A: Bcl-2-like protein 1
B: Bcl-2-like protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,70712
Polymers35,8362
Non-polymers1,87110
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5320 Å2
ΔGint-26 kcal/mol
Surface area14490 Å2
MethodPISA
2
C: Bcl-2-like protein 1
D: Bcl-2-like protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,4007
Polymers35,8362
Non-polymers1,5645
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4820 Å2
ΔGint-27 kcal/mol
Surface area13440 Å2
MethodPISA
3
E: Bcl-2-like protein 1
F: Bcl-2-like protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,2765
Polymers35,8362
Non-polymers1,4403
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4390 Å2
ΔGint-33 kcal/mol
Surface area14280 Å2
MethodPISA
4
G: Bcl-2-like protein 1
H: Bcl-2-like protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,4007
Polymers35,8362
Non-polymers1,5645
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5010 Å2
ΔGint-25 kcal/mol
Surface area13800 Å2
MethodPISA
Unit cell
Length a, b, c (Å)59.834, 109.661, 102.099
Angle α, β, γ (deg.)90.00, 91.77, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Bcl-2-like protein 1 / Bcl2-L-1 / Apoptosis regulator Bcl-X


Mass: 17917.959 Da / Num. of mol.: 8 / Fragment: UNP residues 1-26, 83-209
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: BCL2L1, BCL2L, BCLX / Production host: Escherichia coli (E. coli) / References: UniProt: Q07817
#2: Chemical
ChemComp-38H / 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid


Mass: 688.778 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C35H28N8O4S2
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 856 / 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: 2.34 Å3/Da / Density % sol: 47.34 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 0.2 M Mg Acetate, 4% DMSO, 20% PEG3350, 0.1 M Hepes, pH 6.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.95364 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: May 14, 2008
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95364 Å / Relative weight: 1
ReflectionResolution: 1.8→50 Å / Num. obs: 119276 / % possible obs: 98.3 % / Redundancy: 6.7 % / Biso Wilson estimate: 25.49 Å2 / Rmerge(I) obs: 0.053 / Net I/σ(I): 15.2
Reflection shellResolution: 1.8→1.86 Å / Redundancy: 6.1 % / Rmerge(I) obs: 0.844 / % possible all: 96.3

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE: 1.8.4_1496)refinement
Blu-Icedata collection
SCALEPACKdata scaling
PHASERphasing
Cootmodel building
PDB_EXTRACT3.14data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.8→31.37 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.84 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.209 5992 5.03 %
Rwork0.172 --
obs0.174 119224 98 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 41.12 Å2
Refinement stepCycle: final / Resolution: 1.8→31.37 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9221 0 468 856 10545
Biso mean--39.72 45.99 -
Num. residues----1140
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00710007
X-RAY DIFFRACTIONf_angle_d1.15513558
X-RAY DIFFRACTIONf_dihedral_angle_d13.5483511
X-RAY DIFFRACTIONf_chiral_restr0.0481342
X-RAY DIFFRACTIONf_plane_restr0.0071733
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.82090.31491870.27843457X-RAY DIFFRACTION90
1.8209-1.84230.31841900.27433694X-RAY DIFFRACTION97
1.8423-1.86480.30621900.25883730X-RAY DIFFRACTION96
1.8648-1.88840.30671860.24953670X-RAY DIFFRACTION96
1.8884-1.91330.25691960.2483719X-RAY DIFFRACTION97
1.9133-1.93950.27092110.22673663X-RAY DIFFRACTION96
1.9395-1.96720.28112100.22723713X-RAY DIFFRACTION97
1.9672-1.99650.27862110.21693739X-RAY DIFFRACTION97
1.9965-2.02770.23892040.21763682X-RAY DIFFRACTION97
2.0277-2.06090.24942030.2083749X-RAY DIFFRACTION98
2.0609-2.09650.24181960.20363736X-RAY DIFFRACTION98
2.0965-2.13460.23461970.19033813X-RAY DIFFRACTION98
2.1346-2.17560.22581970.18213746X-RAY DIFFRACTION98
2.1756-2.220.20871990.18143803X-RAY DIFFRACTION98
2.22-2.26830.20172130.17063735X-RAY DIFFRACTION98
2.2683-2.3210.19581960.16743801X-RAY DIFFRACTION99
2.321-2.37910.21082120.16983808X-RAY DIFFRACTION99
2.3791-2.44340.23232120.17063768X-RAY DIFFRACTION99
2.4434-2.51520.21751640.17483849X-RAY DIFFRACTION99
2.5152-2.59640.20982150.18033860X-RAY DIFFRACTION100
2.5964-2.68910.21762140.17853822X-RAY DIFFRACTION100
2.6891-2.79670.22232140.17623830X-RAY DIFFRACTION100
2.7967-2.92390.22551850.16913868X-RAY DIFFRACTION100
2.9239-3.0780.20611990.16823847X-RAY DIFFRACTION100
3.078-3.27060.20161910.16623875X-RAY DIFFRACTION100
3.2706-3.52280.20762180.16473879X-RAY DIFFRACTION100
3.5228-3.87680.17572120.1423829X-RAY DIFFRACTION100
3.8768-4.43640.18212040.14113863X-RAY DIFFRACTION100
4.4364-5.58430.17071960.14853879X-RAY DIFFRACTION100
5.5843-31.36990.17431700.16783805X-RAY DIFFRACTION96
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)
11.86530.3621.86652.6752-0.04243.2157-0.2145-0.16620.44540.2289-0.020.2215-0.2318-0.5580.22320.41190.0761-0.05640.2896-0.04910.2883-11.9093-10.718239.8905
20.9371-1.1032-0.58996.49392.93273.41550.1068-0.2457-0.14970.40950.0213-0.46890.32730.0415-0.13880.2841-0.0037-0.08350.19540.05240.2294-4.30377.983745.8095
36.0281.8101-1.34023.547-0.07594.9554-0.0008-0.34370.3440.3634-0.09080.3144-0.5868-0.47540.06360.25790.05850.00880.2172-0.05020.1736-20.670522.132546.4049
43.39330.6353-0.40842.4522-0.58813.00790.0024-0.276-0.07920.266-0.0432-0.04690.0332-0.06190.03850.16310.01-0.01390.0974-0.00280.0974-12.477414.557441.153
52.3420.523-0.95844.0537-2.77443.8138-0.1456-0.2354-0.38580.15660.015-0.08690.2309-0.22160.11810.1944-0.025-0.01860.16030.04410.2005-14.92574.635240.4625
64.3058-0.79890.81185.2196-1.10063.2896-0.0245-0.0704-0.08080.1630.05360.2871-0.0324-0.1111-0.02440.26660.0109-0.0520.14390.01540.1988-6.5841-20.751242.0928
71.93841.79771.35528.40491.05157.57140.2866-0.2911-0.21850.517-0.1537-0.5542-0.23020.4785-0.08940.19030.0021-0.00790.26710.06820.2316-15.753940.24372.2264
85.0001-5.10070.73215.495-1.92245.04620.1673-0.0917-0.1665-0.61260.19950.6254-0.1093-0.0337-0.38170.386-0.1056-0.02020.3590.0020.3626-31.018847.9944.9618
94.27134.59951.38925.48381.21875.8752-0.04410.27080.8049-0.830.20070.9684-0.7014-0.5048-0.17520.51860.061-0.05450.50540.06040.8078-39.329763.04985.9195
107.54884.3288-2.0422.98-2.70696.09790.111-0.50891.22590.6893-0.03220.8001-1.037-0.65440.00310.64750.1669-0.01520.502-0.19240.6979-29.301767.984816.061
116.894-0.2152-0.83826.5438-0.73855.78530.1309-0.49380.982-0.19430.22560.6137-0.5387-0.4819-0.41170.33050.02110.03130.3436-0.08220.3756-32.76658.66410.9085
125.51131.1891-0.46999.5548-4.4176.494-0.1122-0.34751.06760.00160.225-0.7038-0.5768-0.0329-0.11620.43310.00340.06290.3874-0.24730.6589-22.720362.544613.5529
134.05782.33114.71233.11432.94277.005-0.1687-1.6005-0.53671.33270.44060.30680.5197-0.5005-0.33220.64990.07640.17870.6990.03880.416-33.956347.544222.6755
143.5172-3.32122.73173.2333-2.43132.3709-0.0028-0.898-0.92060.00030.37421.16040.8833-0.4547-0.39580.4111-0.08180.02960.45260.11710.4452-34.146142.182812.7362
157.35062.19956.70561.72431.18526.74990.2776-0.77381.161-1.4002-0.9431-0.24981.9418-0.00110.6461.1835-0.20380.01721.04490.21591.2164-34.137538.87891.5301
167.0853-1.4922.64795.6285-2.81262.20290.014-0.60520.1112-0.20170.338-0.30590.25390.3913-0.39460.4429-0.0330.08350.3854-0.13170.4373-22.880152.12328.7773
173.337-5.41252.50199.1839-3.26716.02140.5156-0.01490.9414-0.2521-0.1262-0.2731-1.2760.4618-0.35380.7309-0.14180.24720.432-0.16210.5756-17.676958.5941.12
185.5683-0.3219-0.42988.66764.42415.42580.24730.31330.3996-0.6288-0.1201-0.0327-0.64130.2142-0.05090.23980.02950.04680.23540.0920.2229-17.169245.6886-7.6926
193.3944-2.32092.54146.411-5.49416.43150.4670.6086-0.5821-0.5466-0.05340.5920.51170.1903-0.36030.45220.1448-0.03020.3629-0.060.2634-13.365926.7831-10.1455
203.90453.6988-1.5613.5424-1.72265.09090.20280.5768-0.6293-0.5873-0.263-0.58380.45270.64840.18810.42270.27270.13240.47960.02720.2215-3.250527.9465-6.6678
215.1411.7913-1.68263.4813-0.94162.7201-0.03050.3487-0.1067-0.49430.03950.08050.32820.1660.03780.21980.09360.01170.27060.03210.1833-10.999334.8621-8.4011
224.72512.70720.24867.112-0.97584.32940.15090.1165-0.00510.1043-0.11630.17410.23230.1283-0.0590.1870.09270.04880.23940.05640.1437-9.512530.74581.7985
232.37550.8018-0.44261.957-0.33231.53490.4615-0.11230.79930.1163-0.1656-0.1822-0.62430.7957-0.14680.2735-0.01960.30440.54240.25440.50250.923145.9306-7.658
242.21562.52982.00416.02613.36473.13050.30870.31811.2555-0.5693-0.12980.6749-1.2897-0.0141-0.1760.39660.00430.15050.38390.17570.5477-9.88851.7225-9.5557
251.0192-2.35070.03254.85080.63930.5338-0.05930.00840.02950.20430.00770.12750.0982-0.01210.07490.277-0.0406-0.02940.30150.00550.2742-33.2125-0.568724.2018
264.28390.19720.20192.29470.28963.9127-0.0104-0.2835-0.05040.10370.01360.2414-0.016-0.3288-0.00960.12260.0124-0.00210.15940.0220.1802-32.70414.059229.9175
272.52560.13062.03151.39840.83557.86670.1553-0.1555-0.54820.0022-0.00180.03130.3992-0.0412-0.13980.20010.0042-0.00630.16810.02090.3507-27.91143.557127.1896
284.24245.11294.74626.20195.77845.34610.00330.05270.3146-0.08260.0256-0.086-0.1677-0.12790.05380.2469-0.0044-0.04250.2616-0.00610.3359-26.0003-9.558314.5591
295.11980.9408-0.07046.2203-6.5477.07290.15970.5356-0.6175-0.8355-0.20920.64850.2082-0.3881-0.2080.57140.0482-0.23350.3317-0.140.4624-28.1905-25.62329.8839
308.50731.9603-1.72256.2418-1.65339.64590.1682-0.129-1.33410.2249-0.0152-0.43490.89520.289-0.10020.41440.0313-0.1280.2345-0.00010.4291-19.9876-29.674723.5623
317.03840.1702-2.56633.0263-0.84516.76290.09110.2062-0.31980.05480.0509-0.02490.5545-0.0162-0.04530.201-0.0146-0.06320.1543-0.04030.1922-22.0917-21.252417.5594
327.24510.6187-1.83853.8922-1.40335.27050.1607-0.3432-0.34680.33980.0008-0.01740.3190.065-0.15110.4006-0.0058-0.10820.25110.01130.264-20.7171-21.57928.6748
332.12-3.3565-0.22247.0579-1.78926.27650.38390.20840.3901-0.3707-0.1681-0.63-0.43750.6318-0.12330.2623-0.04710.05250.3414-0.02790.3642-13.4567-9.712411.9199
3421.99991.99991.99991.99991.9999-2.3567-3.1324-0.9091-2.02490.2175-1.02342.4532.02012.14361.27070.36250.19060.7714-0.07481.1505-23.04771.11128.6796
355.55361.2958-4.17259.39681.68465.3873-0.03590.47090.2362-0.6660.25790.8982-0.2344-1.3459-0.0850.81510.1046-0.14791.1303-0.08140.8133-13.365833.746213.8134
368.29482.49830.81637.54871.6043.0666-0.09820.30270.8742-0.3361-0.03740.1003-1.04070.06960.1750.3307-0.02510.04610.16770.01960.30620.680340.351618.2366
373.4443-2.5738-3.78836.10023.7865.62470.0124-0.29820.8089-0.2410.4546-0.8106-0.74920.151-0.36380.586-0.0547-0.23960.44150.13090.90380.940852.969225.1451
385.49683.50812.18613.74211.47745.8419-0.291-0.86460.63891.5298-0.1762-0.517-0.789-0.81120.51871.11890.2852-0.28450.7061-0.25560.8016-15.512860.515338.5383
392.29081.2364-1.19361.4096-0.45721.1997-0.6082-0.63840.62420.9429-0.251-0.4136-1.055-0.21650.3371.01570.1333-0.45220.4194-0.22490.8872-13.453662.513631.1249
402.517-0.42951.0053.98960.52385.8454-0.6788-0.36560.20160.6779-0.1883-0.8534-0.3988-0.82840.68860.5270.1037-0.14520.4245-0.20450.6856-19.577256.033526.9146
410.5531-0.4314-1.20286.4643-1.81313.8288-0.30350.0590.2434-1.0198-0.4944-0.605-0.95230.65550.7171.016-0.1669-0.33610.56940.26431.4874-1.315764.964219.7137
425.8473-2.51051.87076.4296-0.46357.5253-0.5040.60.4908-0.1922-0.3328-0.8036-0.16090.28030.72010.4211-0.0222-0.12490.3024-0.01450.8274-9.215251.751622.8839
438.0629-3.7734-0.71967.24051.28192.9773-0.2483-0.42740.3740.54830.19360.21-0.273-0.03260.0640.27120.0063-0.00250.1308-0.01460.2251-3.310236.86727.0509
447.0131-1.1037-4.92188.6649-0.3343.6124-0.0651-0.35520.78620.1770.3325-0.72590.01690.7621-0.20840.13070.0433-0.06110.3652-0.03390.351912.992226.624623.8901
452.62710.7488-1.22941.6124-0.4844.20110.2130.4582-0.0793-0.2738-0.117-0.4388-0.04530.5815-0.03260.19190.06790.08180.3540.01590.29068.086325.73329.5707
463.05741.6293-0.54734.428-0.46233.2796-0.05570.23650.207-0.2047-0.0516-0.697-0.21850.5110.06340.1244-0.02530.03410.21730.03450.2436.094632.8716.8151
476.5393.6536-0.28916.6142-0.3263.38560.05310.42010.2398-0.1926-0.05-0.3386-0.4240.46560.02360.24570.02020.07550.28780.0740.23.54335.40097.71
484.07692.8275-4.04714.1128-1.71094.5776-0.00160.2440.2344-0.11820.10160.457-0.229-0.589-0.12330.11530.02120.02060.15430.03150.1914-9.36922.403717.3158
492.27390.4654.21679.6713-2.44159.3416-0.153-0.52740.20710.4818-0.05140.2697-0.4582-0.19990.17150.2030.03260.07170.16380.01080.1822-7.73729.0727.5523
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'A' AND (RESID -3 THROUGH 20 )
2X-RAY DIFFRACTION2CHAIN 'A' AND (RESID 21 THROUGH 107 )
3X-RAY DIFFRACTION3CHAIN 'A' AND (RESID 108 THROUGH 130 )
4X-RAY DIFFRACTION4CHAIN 'A' AND (RESID 131 THROUGH 196 )
5X-RAY DIFFRACTION5CHAIN 'B' AND (RESID -4 THROUGH 83 )
6X-RAY DIFFRACTION6CHAIN 'B' AND (RESID 84 THROUGH 196 )
7X-RAY DIFFRACTION7CHAIN 'C' AND (RESID 0 THROUGH 25 )
8X-RAY DIFFRACTION8CHAIN 'C' AND (RESID 26 THROUGH 100 )
9X-RAY DIFFRACTION9CHAIN 'C' AND (RESID 101 THROUGH 111 )
10X-RAY DIFFRACTION10CHAIN 'C' AND (RESID 112 THROUGH 130 )
11X-RAY DIFFRACTION11CHAIN 'C' AND (RESID 131 THROUGH 156 )
12X-RAY DIFFRACTION12CHAIN 'C' AND (RESID 157 THROUGH 177 )
13X-RAY DIFFRACTION13CHAIN 'C' AND (RESID 178 THROUGH 186 )
14X-RAY DIFFRACTION14CHAIN 'C' AND (RESID 187 THROUGH 196 )
15X-RAY DIFFRACTION15CHAIN 'C' AND (RESID 197 THROUGH 197 )
16X-RAY DIFFRACTION16CHAIN 'D' AND (RESID 1 THROUGH 20 )
17X-RAY DIFFRACTION17CHAIN 'D' AND (RESID 21 THROUGH 25 )
18X-RAY DIFFRACTION18CHAIN 'D' AND (RESID 26 THROUGH 100 )
19X-RAY DIFFRACTION19CHAIN 'D' AND (RESID 101 THROUGH 119 )
20X-RAY DIFFRACTION20CHAIN 'D' AND (RESID 120 THROUGH 130 )
21X-RAY DIFFRACTION21CHAIN 'D' AND (RESID 131 THROUGH 156 )
22X-RAY DIFFRACTION22CHAIN 'D' AND (RESID 157 THROUGH 177 )
23X-RAY DIFFRACTION23CHAIN 'D' AND (RESID 178 THROUGH 186 )
24X-RAY DIFFRACTION24CHAIN 'D' AND (RESID 187 THROUGH 197 )
25X-RAY DIFFRACTION25CHAIN 'E' AND (RESID 1 THROUGH 111 )
26X-RAY DIFFRACTION26CHAIN 'E' AND (RESID 112 THROUGH 196 )
27X-RAY DIFFRACTION27CHAIN 'F' AND (RESID -3 THROUGH 25 )
28X-RAY DIFFRACTION28CHAIN 'F' AND (RESID 26 THROUGH 100 )
29X-RAY DIFFRACTION29CHAIN 'F' AND (RESID 101 THROUGH 107 )
30X-RAY DIFFRACTION30CHAIN 'F' AND (RESID 108 THROUGH 130 )
31X-RAY DIFFRACTION31CHAIN 'F' AND (RESID 131 THROUGH 156 )
32X-RAY DIFFRACTION32CHAIN 'F' AND (RESID 157 THROUGH 177 )
33X-RAY DIFFRACTION33CHAIN 'F' AND (RESID 178 THROUGH 197 )
34X-RAY DIFFRACTION34CHAIN 'F' AND (RESID 198 THROUGH 198 )
35X-RAY DIFFRACTION35CHAIN 'G' AND (RESID 0 THROUGH 4 )
36X-RAY DIFFRACTION36CHAIN 'G' AND (RESID 5 THROUGH 20 )
37X-RAY DIFFRACTION37CHAIN 'G' AND (RESID 21 THROUGH 100 )
38X-RAY DIFFRACTION38CHAIN 'G' AND (RESID 101 THROUGH 119 )
39X-RAY DIFFRACTION39CHAIN 'G' AND (RESID 120 THROUGH 156 )
40X-RAY DIFFRACTION40CHAIN 'G' AND (RESID 157 THROUGH 177 )
41X-RAY DIFFRACTION41CHAIN 'G' AND (RESID 178 THROUGH 196 )
42X-RAY DIFFRACTION42CHAIN 'H' AND (RESID -1 THROUGH 20 )
43X-RAY DIFFRACTION43CHAIN 'H' AND (RESID 21 THROUGH 100 )
44X-RAY DIFFRACTION44CHAIN 'H' AND (RESID 101 THROUGH 107 )
45X-RAY DIFFRACTION45CHAIN 'H' AND (RESID 108 THROUGH 136 )
46X-RAY DIFFRACTION46CHAIN 'H' AND (RESID 137 THROUGH 156 )
47X-RAY DIFFRACTION47CHAIN 'H' AND (RESID 157 THROUGH 177 )
48X-RAY DIFFRACTION48CHAIN 'H' AND (RESID 178 THROUGH 186 )
49X-RAY DIFFRACTION49CHAIN 'H' AND (RESID 187 THROUGH 197 )

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