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- PDB-9lgu: Crystal structure of Bcl-xL in complex with stapled HRK peptide -

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Basic information

Entry
Database: PDB / ID: 9lgu
TitleCrystal structure of Bcl-xL in complex with stapled HRK peptide
Components
  • Activator of apoptosis harakiri
  • Bcl-2-like protein 1
KeywordsAPOPTOSIS / BCL-2 family / mitochondrial apoptosis / BH3 Mimetics
Function / homology
Function and homology information


cellular response to potassium ion starvation / apoptotic process in bone marrow cell / The NLRP1 inflammasome / dendritic cell apoptotic process / SARS-CoV-1-mediated effects on programmed cell death / dendritic cell proliferation / positive regulation of mononuclear cell proliferation / BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members / negative regulation of dendritic cell apoptotic process / negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage ...cellular response to potassium ion starvation / apoptotic process in bone marrow cell / The NLRP1 inflammasome / dendritic cell apoptotic process / SARS-CoV-1-mediated effects on programmed cell death / dendritic cell proliferation / positive regulation of mononuclear cell proliferation / BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members / negative regulation of dendritic cell apoptotic process / negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage / negative regulation of mitochondrial outer membrane permeabilization involved in apoptotic signaling pathway / negative regulation of execution phase of apoptosis / regulation of mitochondrial membrane permeability / fertilization / regulation of growth / Bcl-2 family protein complex / NFE2L2 regulating tumorigenic genes / response to cycloheximide / STAT5 activation downstream of FLT3 ITD mutants / hepatocyte apoptotic process / cellular response to alkaloid / negative regulation of release of cytochrome c from mitochondria / negative regulation of reproductive process / negative regulation of intrinsic apoptotic signaling pathway / negative regulation of developmental process / positive regulation of release of cytochrome c from mitochondria / apoptotic mitochondrial changes / germ cell development / BH3 domain binding / negative regulation of anoikis / negative regulation of extrinsic apoptotic signaling pathway in absence of ligand / ectopic germ cell programmed cell death / negative regulation of protein localization to plasma membrane / negative regulation of extrinsic apoptotic signaling pathway via death domain receptors / negative regulation of endoplasmic reticulum stress-induced intrinsic apoptotic signaling pathway / ovarian follicle development / response to cytokine / extrinsic apoptotic signaling pathway in absence of ligand / regulation of mitochondrial membrane potential / negative regulation of autophagy / release of cytochrome c from mitochondria / regulation of cytokinesis / epithelial cell proliferation / cellular response to amino acid stimulus / positive regulation of protein-containing complex assembly / cellular response to gamma radiation / RAS processing / male gonad development / endocytosis / intrinsic apoptotic signaling pathway in response to DNA damage / synaptic vesicle membrane / positive regulation of neuron apoptotic process / channel activity / neuron apoptotic process / spermatogenesis / Interleukin-4 and Interleukin-13 signaling / nuclear membrane / defense response to virus / in utero embryonic development / mitochondrial outer membrane / negative regulation of neuron apoptotic process / mitochondrial inner membrane / positive regulation of apoptotic process / mitochondrial matrix / apoptotic process / centrosome / protein kinase binding / negative regulation of apoptotic process / endoplasmic reticulum / mitochondrion / identical protein binding / membrane / cytosol / cytoplasm
Similarity search - Function
Activator of apoptosis harakiri / Activator of apoptosis harakiri / 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 ...Activator of apoptosis harakiri / Activator of apoptosis harakiri / 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-2 family / BCL (B-Cell lymphoma); contains BH1, BH2 regions / Bcl2-like / Bcl-2, Bcl-2 homology region 1-3 / Apoptosis regulator proteins, Bcl-2 family / BCL2-like apoptosis inhibitors family profile. / Bcl-2-like superfamily
Similarity search - Domain/homology
Activator of apoptosis harakiri / Bcl-2-like protein 1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.97 Å
AuthorsWei, H. / Guo, M. / Wang, J.
Funding support China, 1items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC)82470176, 82273496 and 31900880 China
CitationJournal: To Be Published
Title: Molecular mechanisms underlying HRK interaction with BCL-XL and BCL-2 reveal specificity determinants for selective BH3 mimetics
Authors: Wei, H. / Wang, J. / Guo, M. / Dai, S.
History
DepositionJan 10, 2025Deposition site: PDBJ / Processing site: PDBC
Revision 1.0Aug 6, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Bcl-2-like protein 1
C: Bcl-2-like protein 1
E: Bcl-2-like protein 1
G: Bcl-2-like protein 1
I: Bcl-2-like protein 1
K: Bcl-2-like protein 1
B: Activator of apoptosis harakiri
D: Activator of apoptosis harakiri
F: Activator of apoptosis harakiri
H: Activator of apoptosis harakiri
L: Activator of apoptosis harakiri
M: Activator of apoptosis harakiri
hetero molecules


Theoretical massNumber of molelcules
Total (without water)164,09717
Polymers163,97512
Non-polymers1225
Water00
1
A: Bcl-2-like protein 1
B: Activator of apoptosis harakiri
hetero molecules

E: Bcl-2-like protein 1
F: Activator of apoptosis harakiri


Theoretical massNumber of molelcules
Total (without water)54,7076
Polymers54,6584
Non-polymers492
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_656-x+1,y+1/2,-z+11
Buried area5640 Å2
ΔGint-38 kcal/mol
Surface area14620 Å2
MethodPISA
2
A: Bcl-2-like protein 1
B: Activator of apoptosis harakiri
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,3784
Polymers27,3292
Non-polymers492
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2020 Å2
ΔGint-15 kcal/mol
Surface area8140 Å2
MethodPISA
3
C: Bcl-2-like protein 1
D: Activator of apoptosis harakiri
hetero molecules

G: Bcl-2-like protein 1
H: Activator of apoptosis harakiri


Theoretical massNumber of molelcules
Total (without water)54,7076
Polymers54,6584
Non-polymers492
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_556-x,y+1/2,-z+11
Buried area5690 Å2
ΔGint-39 kcal/mol
Surface area14580 Å2
MethodPISA
4
C: Bcl-2-like protein 1
D: Activator of apoptosis harakiri
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,3784
Polymers27,3292
Non-polymers492
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2050 Å2
ΔGint-15 kcal/mol
Surface area8110 Å2
MethodPISA
5
E: Bcl-2-like protein 1
F: Activator of apoptosis harakiri


Theoretical massNumber of molelcules
Total (without water)27,3292
Polymers27,3292
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1980 Å2
ΔGint-15 kcal/mol
Surface area8030 Å2
MethodPISA
6
G: Bcl-2-like protein 1
H: Activator of apoptosis harakiri


Theoretical massNumber of molelcules
Total (without water)27,3292
Polymers27,3292
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1990 Å2
ΔGint-16 kcal/mol
Surface area8020 Å2
MethodPISA
7
I: Bcl-2-like protein 1
L: Activator of apoptosis harakiri
hetero molecules

K: Bcl-2-like protein 1
M: Activator of apoptosis harakiri


Theoretical massNumber of molelcules
Total (without water)54,6835
Polymers54,6584
Non-polymers241
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_656x+1,y,z+11
Buried area5590 Å2
ΔGint-39 kcal/mol
Surface area14640 Å2
MethodPISA
8
I: Bcl-2-like protein 1
L: Activator of apoptosis harakiri
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,3543
Polymers27,3292
Non-polymers241
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2000 Å2
ΔGint-14 kcal/mol
Surface area8050 Å2
MethodPISA
9
K: Bcl-2-like protein 1
M: Activator of apoptosis harakiri


Theoretical massNumber of molelcules
Total (without water)27,3292
Polymers27,3292
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2040 Å2
ΔGint-15 kcal/mol
Surface area8040 Å2
MethodPISA
Unit cell
Length a, b, c (Å)71.590, 111.910, 84.140
Angle α, β, γ (deg.)90.00, 109.52, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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


Mass: 24545.900 Da / Num. of mol.: 6
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: Protein/peptide
Activator of apoptosis harakiri / BH3-interacting domain-containing protein 3 / Neuronal death protein DP5


Mass: 2783.295 Da / Num. of mol.: 6 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: O00198
#3: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Mg
Has ligand of interestN
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: 1.94 Å3/Da / Density % sol: 36.51 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop
Details: 0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 8.5 and 25% w/v Polyethylene glycol 3,350 (w/v)

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.97918 Å
DetectorType: DECTRIS EIGER2 S 9M / Detector: PIXEL / Date: Oct 20, 2024
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.97→29.05 Å / Num. obs: 25492 / % possible obs: 98.31 % / Redundancy: 6.6 % / CC1/2: 0.961 / Net I/σ(I): 2.81
Reflection shellResolution: 2.97→3.076 Å / Num. unique obs: 2513 / CC1/2: 0.841

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
autoPROCdata reduction
autoPROCdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.97→29.05 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 42.12 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.303 1997 7.85 %
Rwork0.2566 --
obs0.2602 25454 98.43 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.97→29.05 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7982 0 5 0 7987
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002
X-RAY DIFFRACTIONf_angle_d0.378
X-RAY DIFFRACTIONf_dihedral_angle_d6.5041099
X-RAY DIFFRACTIONf_chiral_restr0.0331171
X-RAY DIFFRACTIONf_plane_restr0.0031408
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.97-3.040.40531400.32711652X-RAY DIFFRACTION98
3.04-3.130.37351450.29221693X-RAY DIFFRACTION98
3.13-3.220.34271420.29361660X-RAY DIFFRACTION99
3.22-3.320.35381410.28651674X-RAY DIFFRACTION99
3.32-3.440.28691410.27231661X-RAY DIFFRACTION99
3.44-3.580.34721440.27031693X-RAY DIFFRACTION99
3.58-3.740.29351410.25881662X-RAY DIFFRACTION98
3.74-3.940.29391420.24271672X-RAY DIFFRACTION99
3.94-4.180.26811430.23891680X-RAY DIFFRACTION99
4.18-4.510.27521420.23091663X-RAY DIFFRACTION97
4.51-4.960.2371430.21231687X-RAY DIFFRACTION99
4.96-5.670.29151440.24231687X-RAY DIFFRACTION99
5.67-7.120.30731450.27261709X-RAY DIFFRACTION99
7.13-29.050.26521440.22251664X-RAY DIFFRACTION95
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.7784-0.18070.11380.9323-0.85151.4606-0.1715-0.0639-0.1825-0.2929-0.0028-0.00860.4378-0.0996-0.20920.87670.0435-0.28350.29570.44360.50356.762718.967615.082
23.60412.98291.02852.99411.45471.0005-0.08630.2923-0.3221-0.29690.4212-0.23550.01410.1786-0.19270.7008-0.2096-0.30440.1769-0.01010.449812.556624.154212.1304
30.32070.08230.55190.17660.33711.4266-0.080.0627-0.07910.0525-0.1251-0.0397-0.10780.0675-0.1508-0.04650.0601-0.0711-0.42180.2822-0.16591.45520.866426.0835
41.09890.5937-0.00620.3318-0.06580.31120.02960.20380.045-0.0608-0.0508-0.36990.1170.4315-0.01280.22270.4597-0.14540.5429-0.10750.562517.901519.498632.0115
50.34670.18850.0120.3589-0.05640.1607-0.04410.0827-0.03770.2424-0.1423-0.20250.02990.0511-0.2024-0.3124-0.7514-0.2912-1.29550.8882-1.213612.325411.095425.6187
60.1111-0.1242-0.07320.16390.08590.30340.2477-0.01670.059-0.12440.183-0.00450.0069-0.06280.4195-1.26210.45360.7837-1.03650.2599-0.650311.28519.517.8
73.8172.14790.0511.6357-0.60895.53550.02950.00010.25710.2004-0.00440.2318-0.3056-0.5092-0.00350.70650.02370.2180.8595-0.25940.4348-7.648211.86220.456
83.0429-0.1467-0.13540.6597-0.16871.81360.00740.1829-0.24320.0261-0.0064-0.04350.12710.3578-0.002-0.0459-0.040.08610.16610.03070.66140.872519.005364.238
93.4315-1.90060.07391.74220.32260.1889-0.2895-0.3365-0.25780.46160.1690.16810.5142-0.2840.1810.62850.1860.22260.7516-0.10460.5594-4.865724.146867.2205
100.5519-0.15290.79140.1129-0.33792.0853-0.1046-0.05380.1356-0.1376-0.1759-0.18730.0733-0.03880.12250.90.01590.16110.5345-0.01910.61416.230120.861853.2101
110.2863-0.3447-0.38910.41430.4710.5268-0.0923-0.0245-0.05140.17380.07940.1504-0.1226-0.3312-0.08050.61780.63430.30540.5790.21050.2671-10.222519.491847.2248
120.2060.171-0.2230.9560.20460.721-0.0431-0.1668-0.23260.1603-0.2080.51080.1372-0.4451-0.24520.5707-0.36970.360.25690.19340.6393-4.600511.089853.7159
130.5012-0.1896-0.15230.33220.30880.2944-0.2838-0.0026-0.16040.0518-0.05750.0278-0.0255-0.03510.18770.91540.21550.14230.46710.18390.6427-3.31269.398361.5072
141.0733-0.08750.86610.3903-0.10122.2802-0.0672-0.01430.10170.08810.0699-0.171-0.12070.16680.0902-0.17310.0685-0.4503-0.1897-0.4978-0.062415.291812.257258.6996
151.52470.30980.36330.2494-0.07490.2844-0.030.07750.1561-0.01340.0518-0.0956-0.07230.05820.0367-0.2982-0.6630.0593-0.2373-0.2660.191828.7986-11.998340.0679
160.56410.1960.22631.96561.65452.68170.1841-0.0155-0.004-0.3427-0.04170.03090.22610.0063-0.07270.15650.0908-0.11310.193-0.0460.098732.9342-19.988937.9164
170.3152-0.039-0.00630.1545-0.06950.10180.08510.00980.0619-0.1157-0.0104-0.1358-0.07580.1510.3287-0.41270.5581-0.17450.58130.1251-0.113227.4518-12.491352.7358
180.0961-0.3222-0.06761.10350.53213.97110.04740.5356-0.0723-0.2952-0.30330.27530.426-0.38150.17330.2156-0.01390.00110.6219-0.12990.081317.9149-27.516647.6503
192.3951-1.0025-1.46881.4513-0.05093.83070.34880.5203-0.3766-0.16520.15460.28640.3868-0.4528-0.36840.8713-0.1449-0.22790.78610.04730.291710.8935-18.989742.1544
200.5424-0.0697-0.08970.60630.10450.26330.0136-0.0616-0.0798-0.0203-0.10890.0150.01570.0396-0.065-0.561-0.3729-0.1275-0.8339-0.2166-0.052518.6342-14.591746.5581
210.2806-0.1184-0.12150.7615-0.11480.76850.15820.08150.0651-0.1250.0370.08120.01880.04010.10950.1152-0.4259-0.0627-0.78190.2189-0.600720.577-19.185336.0809
224.73883.49682.83094.5061.79782.0042-0.1118-0.12880.3372-0.14730.03210.1011-0.28760.10050.19320.5235-0.1071-0.32290.5907-0.13810.524314.8491-0.151942.1033
231.39880.047-0.11520.1877-0.63022.0830.0278-0.46880.06530.1464-0.06430.0371-0.15050.2098-0.19640.398-0.09180.58930.2413-0.03170.45624.95060.804849.2103
241.44030.37060.68212.29030.55140.38670.3705-0.52270.22940.4207-0.05120.30180.12380.1386-0.13480.9308-0.3040.22170.6932-0.2110.528-22.7393-15.095540.0562
250.48390.2775-0.01060.39310.05560.4299-0.1960.13340.0840.15140.24550.37350.1201-0.04850.11590.8913-0.06830.04640.0178-0.13130.5243-16.0565-18.269228.5606
261.54630.6815-0.32710.48070.0490.71920.084-0.1163-0.1760.1144-0.0665-0.1090.07080.03520.2103-0.2686-0.27610.2504-0.29-0.06930.0778-3.2782-19.001737.036
270.81350.0036-0.06860.35180.06370.31160.0279-0.1635-0.27130.3402-0.13980.062-0.01160.1660.00350.7189-0.37550.18450.6168-0.10930.446-11.6207-16.367837.4832
280.38590.06720.5382.69020.39771.39540.0407-0.13210.09460.1645-0.14860.1786-0.0933-0.07050.05190.1769-0.26030.04670.0747-0.30460.4272-7.77390.77536.7159
293.75521.02412.45021.1062.66756.4303-0.26750.29010.2463-0.2593-0.12940.2901-0.5389-0.07490.25410.5659-0.1372-0.28190.3213-0.05790.2961-17.21560.758430.0733
300.89750.3850.990.99580.64721.34510.0255-0.28050.09760.2545-0.15370.17430.0482-0.49380.0163-0.0832-0.6314-0.20240.2705-0.3599-0.00227.4578-22.381484.8582
311.27830.77161.2430.54520.73011.8050.2207-0.37860.5102-0.0553-0.04750.23330.0134-0.02620.05880.3506-0.6012-0.32930.0994-0.07080.460115.3265-21.115990.4675
320.94920.2563-0.68960.3663-0.08560.74470.10190.0146-0.2218-0.1054-0.0690.10440.176-0.1660.2114-0.21990.25090.3878-0.548-0.6382-0.425913.5991-24.443373.3384
330.3802-0.3918-0.41180.36940.48231.00910.0318-0.18340.20250.10920.2061-0.3726-0.00830.31540.0559-0.1960.25-0.0788-0.4401-0.7505-0.220814.2443-6.08476.7465
340.80340.03110.61410.7344-0.30341.3923-0.0979-0.18560.09650.1188-0.1658-0.1333-0.2768-0.51070.04270.72540.42770.01040.45340.03880.35629.329-12.889280.0559
352.1638-0.89870.88710.9932-0.58120.43610.34890.0255-0.17160.19790.12940.17010.0264-0.0697-0.32321.0327-0.28470.27480.6735-0.18810.589-2.7724-22.88372.8173
362.86830.4355-0.02531.8962-0.34191.355-0.1390.2779-0.013-0.13-0.05350.3461-0.2020.4420.10460.5965-0.30670.04160.5766-0.05610.3402-2.5679-21.9963-7.3659
370.1360.1480.04370.1845-0.01580.1572-0.05740.2024-0.2897-0.12570.0278-0.02150.12790.1658-0.110.6243-0.2396-0.10830.6956-0.4980.5431-5.8865-24.41285.9525
380.19550.1005-0.36950.4307-0.56591.50710.13420.255-0.0026-0.15850.0684-0.0013-0.0873-0.23040.02660.9339-0.17620.0930.6692-0.25780.3823-6.5396-6.10212.5371
390.9593-0.0181-0.33990.4275-0.07680.65460.11210.60740.2603-0.07190.3004-0.0962-0.1305-0.1511-0.0904-1.06180.18810.04320.33370.10920.25212.1618-16.05521.5188
401.91470.26520.34962.26820.28762.3235-0.2506-0.1542-0.0974-0.0267-0.48820.24560.13940.22620.44130.821-0.1065-0.00830.25140.03650.42043.361611.223234.591
410.8868-0.17330.30840.7801-0.22440.9651-0.01610.0041-0.1011-0.1685-0.111-0.1713-0.14290.1329-0.03360.1164-0.05690.02920.00230.3644-0.02974.301211.234344.7178
420.9718-1.0336-0.88961.9562-0.32172.69080.26960.05780.0161-0.16950.22130.4392-0.0194-0.4164-0.31240.3927-0.1640.00850.6080.25430.535811.1932-21.971452.31
430.3245-0.1208-0.04520.5787-0.15810.5372-0.013-0.19310.2122-0.08330.0092-0.08410.0212-0.5310.0390.28340.02920.13440.81980.13510.646317.064-6.115758.6479
440.53640.4277-0.16992.1152-0.35420.834-0.1606-0.11810.01410.2352-0.1482-0.08280.240.02890.07260.4348-0.2590.0824-0.83450.3079-0.0985-6.9768-12.594223.242
450.4715-0.6978-0.17631.32130.58711.6752-0.16660.1889-0.0913-0.2073-0.05020.3901-0.107-0.24360.0177-0.1189-0.23030.1149-0.24760.22790.082810.1821-15.314364.4989
461.03090.8128-0.11260.7238-0.19290.94260.06540.0890.22960.04320.27540.06790.1130.1607-0.1040.609-0.35080.07060.8099-0.18780.5135-2.5095-15.294514.7732
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 20 )
2X-RAY DIFFRACTION2chain 'A' and (resid 21 through 83 )
3X-RAY DIFFRACTION3chain 'A' and (resid 84 through 104 )
4X-RAY DIFFRACTION4chain 'A' and (resid 105 through 115 )
5X-RAY DIFFRACTION5chain 'A' and (resid 116 through 156 )
6X-RAY DIFFRACTION6chain 'A' and (resid 157 through 185 )
7X-RAY DIFFRACTION7chain 'A' and (resid 186 through 197 )
8X-RAY DIFFRACTION8chain 'C' and (resid 2 through 20 )
9X-RAY DIFFRACTION9chain 'C' and (resid 21 through 83 )
10X-RAY DIFFRACTION10chain 'C' and (resid 84 through 104 )
11X-RAY DIFFRACTION11chain 'C' and (resid 105 through 115 )
12X-RAY DIFFRACTION12chain 'C' and (resid 116 through 156 )
13X-RAY DIFFRACTION13chain 'C' and (resid 157 through 186 )
14X-RAY DIFFRACTION14chain 'C' and (resid 187 through 197 )
15X-RAY DIFFRACTION15chain 'E' and (resid 2 through 19 )
16X-RAY DIFFRACTION16chain 'E' and (resid 20 through 83 )
17X-RAY DIFFRACTION17chain 'E' and (resid 84 through 104 )
18X-RAY DIFFRACTION18chain 'E' and (resid 105 through 118 )
19X-RAY DIFFRACTION19chain 'E' and (resid 119 through 130 )
20X-RAY DIFFRACTION20chain 'E' and (resid 131 through 156 )
21X-RAY DIFFRACTION21chain 'E' and (resid 157 through 176 )
22X-RAY DIFFRACTION22chain 'E' and (resid 177 through 186 )
23X-RAY DIFFRACTION23chain 'E' and (resid 187 through 196 )
24X-RAY DIFFRACTION24chain 'G' and (resid 2 through 83 )
25X-RAY DIFFRACTION25chain 'G' and (resid 84 through 118 )
26X-RAY DIFFRACTION26chain 'G' and (resid 119 through 130 )
27X-RAY DIFFRACTION27chain 'G' and (resid 131 through 177 )
28X-RAY DIFFRACTION28chain 'G' and (resid 178 through 186 )
29X-RAY DIFFRACTION29chain 'G' and (resid 187 through 196 )
30X-RAY DIFFRACTION30chain 'I' and (resid 1 through 19 )
31X-RAY DIFFRACTION31chain 'I' and (resid 20 through 83 )
32X-RAY DIFFRACTION32chain 'I' and (resid 84 through 104 )
33X-RAY DIFFRACTION33chain 'I' and (resid 105 through 130 )
34X-RAY DIFFRACTION34chain 'I' and (resid 131 through 176 )
35X-RAY DIFFRACTION35chain 'I' and (resid 177 through 196 )
36X-RAY DIFFRACTION36chain 'K' and (resid 1 through 83 )
37X-RAY DIFFRACTION37chain 'K' and (resid 84 through 104 )
38X-RAY DIFFRACTION38chain 'K' and (resid 105 through 130 )
39X-RAY DIFFRACTION39chain 'K' and (resid 131 through 196 )
40X-RAY DIFFRACTION40chain 'B' and (resid 28 through 50 )
41X-RAY DIFFRACTION41chain 'D' and (resid 28 through 50 )
42X-RAY DIFFRACTION42chain 'F' and (resid 27 through 37 )
43X-RAY DIFFRACTION43chain 'F' and (resid 38 through 50 )
44X-RAY DIFFRACTION44chain 'H' and (resid 27 through 50 )
45X-RAY DIFFRACTION45chain 'L' and (resid 28 through 50 )
46X-RAY DIFFRACTION46chain 'M' and (resid 28 through 50 )

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