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- PDB-7xge: Crystal structure of MCL-1 in complex with computationally design... -

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Basic information

Entry
Database: PDB / ID: 7xge
TitleCrystal structure of MCL-1 in complex with computationally designed inhibitor protein
Components
  • BCL-xL and MCL-1 dual binder 2
  • Induced myeloid leukemia cell differentiation protein Mcl-1
KeywordsAPOTOSIS / DE NOVO PROTEIN / computational design
Function / homology
Function and homology information


positive regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway / cellular homeostasis / cell fate determination / channel activity / mitochondrial fusion / Bcl-2 family protein complex / BH3 domain binding / negative regulation of anoikis / negative regulation of extrinsic apoptotic signaling pathway in absence of ligand / protein transmembrane transporter activity ...positive regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway / cellular homeostasis / cell fate determination / channel activity / mitochondrial fusion / Bcl-2 family protein complex / BH3 domain binding / negative regulation of anoikis / negative regulation of extrinsic apoptotic signaling pathway in absence of ligand / protein transmembrane transporter activity / extrinsic apoptotic signaling pathway in absence of ligand / negative regulation of autophagy / release of cytochrome c from mitochondria / response to cytokine / intrinsic apoptotic signaling pathway in response to DNA damage / Signaling by ALK fusions and activated point mutants / regulation of apoptotic process / Interleukin-4 and Interleukin-13 signaling / mitochondrial outer membrane / positive regulation of apoptotic process / protein heterodimerization activity / DNA damage response / negative regulation of apoptotic process / protein homodimerization activity / mitochondrion / nucleoplasm / membrane / nucleus / cytoplasm / cytosol
Similarity search - Function
Apoptosis regulator, Mcl-1 / 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 ...Apoptosis regulator, Mcl-1 / 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
Induced myeloid leukemia cell differentiation protein Mcl-1
Similarity search - Component
Biological speciessynthetic construct (others)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.38 Å
AuthorsOh, B.-H. / Kim, S.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Comput Struct Biotechnol J / Year: 2022
Title: Computational design of an apoptogenic protein that binds BCL-xL and MCL-1 simultaneously and potently.
Authors: Kim, S. / Park, H.S. / Oh, B.H.
History
DepositionApr 4, 2022Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 20, 2022Provider: repository / Type: Initial release
Revision 1.1Apr 3, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: BCL-xL and MCL-1 dual binder 2
B: Induced myeloid leukemia cell differentiation protein Mcl-1
C: BCL-xL and MCL-1 dual binder 2
D: Induced myeloid leukemia cell differentiation protein Mcl-1
E: BCL-xL and MCL-1 dual binder 2
F: Induced myeloid leukemia cell differentiation protein Mcl-1
G: BCL-xL and MCL-1 dual binder 2
H: Induced myeloid leukemia cell differentiation protein Mcl-1


Theoretical massNumber of molelcules
Total (without water)148,0678
Polymers148,0678
Non-polymers00
Water3,369187
1
A: BCL-xL and MCL-1 dual binder 2
B: Induced myeloid leukemia cell differentiation protein Mcl-1


Theoretical massNumber of molelcules
Total (without water)37,0172
Polymers37,0172
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2550 Å2
ΔGint-14 kcal/mol
Surface area15600 Å2
MethodPISA
2
C: BCL-xL and MCL-1 dual binder 2
D: Induced myeloid leukemia cell differentiation protein Mcl-1


Theoretical massNumber of molelcules
Total (without water)37,0172
Polymers37,0172
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2730 Å2
ΔGint-10 kcal/mol
Surface area14690 Å2
MethodPISA
3
E: BCL-xL and MCL-1 dual binder 2
F: Induced myeloid leukemia cell differentiation protein Mcl-1


Theoretical massNumber of molelcules
Total (without water)37,0172
Polymers37,0172
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2620 Å2
ΔGint-13 kcal/mol
Surface area14230 Å2
MethodPISA
4
G: BCL-xL and MCL-1 dual binder 2
H: Induced myeloid leukemia cell differentiation protein Mcl-1


Theoretical massNumber of molelcules
Total (without water)37,0172
Polymers37,0172
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2610 Å2
ΔGint-11 kcal/mol
Surface area14500 Å2
MethodPISA
Unit cell
Length a, b, c (Å)67.990, 74.770, 92.160
Angle α, β, γ (deg.)70.830, 89.590, 67.580
Int Tables number1
Space group name H-MP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 4 through 5 or resid 8...
21(chain C and (resid 4 through 5 or resid 8...
31(chain E and (resid 4 through 5 or resid 8...
41(chain G and (resid 4 through 5 or resid 8...
12(chain B and (resid 4 through 25 or resid 36...
22(chain D and (resid 4 through 25 or resid 36...
32(chain F and (resid 4 through 25 or resid 36...
42(chain H and (resid 4 through 38 or resid 40...

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and (resid 4 through 5 or resid 8...A4 - 5
121(chain A and (resid 4 through 5 or resid 8...A8 - 9
131(chain A and (resid 4 through 5 or resid 8...A0
141(chain A and (resid 4 through 5 or resid 8...A40
151(chain A and (resid 4 through 5 or resid 8...A47 - 71
161(chain A and (resid 4 through 5 or resid 8...A73
171(chain A and (resid 4 through 5 or resid 8...A73
181(chain A and (resid 4 through 5 or resid 8...A75 - 98
191(chain A and (resid 4 through 5 or resid 8...A104 - 10113
1101(chain A and (resid 4 through 5 or resid 8...A117
1111(chain A and (resid 4 through 5 or resid 8...A4 - 171
1121(chain A and (resid 4 through 5 or resid 8...A129 - 130
1131(chain A and (resid 4 through 5 or resid 8...A4 - 171
1141(chain A and (resid 4 through 5 or resid 8...A136 - 1
1151(chain A and (resid 4 through 5 or resid 8...A157 - 15
1161(chain A and (resid 4 through 5 or resid 8...A161 - 164
211(chain C and (resid 4 through 5 or resid 8...C4 - 5
221(chain C and (resid 4 through 5 or resid 8...C8 - 9
231(chain C and (resid 4 through 5 or resid 8...C11 - 17
241(chain C and (resid 4 through 5 or resid 8...C19 - 35
251(chain C and (resid 4 through 5 or resid 8...C43 - 44
261(chain C and (resid 4 through 5 or resid 8...C7 - 71
271(chain C and (resid 4 through 5 or resid 8...C4 - 164
281(chain C and (resid 4 through 5 or resid 8...C75 - 98
291(chain C and (resid 4 through 5 or resid 8...C0
2101(chain C and (resid 4 through 5 or resid 8...C4 - 164
2111(chain C and (resid 4 through 5 or resid 8...C115
2121(chain C and (resid 4 through 5 or resid 8...C115
2131(chain C and (resid 4 through 5 or resid 8...C117
2141(chain C and (resid 4 through 5 or resid 8...C132 - 133
2151(chain C and (resid 4 through 5 or resid 8...C142 - 155
2161(chain C and (resid 4 through 5 or resid 8...C157 - 15
2171(chain C and (resid 4 through 5 or resid 8...C161 - 164
311(chain E and (resid 4 through 5 or resid 8...E4 - 5
321(chain E and (resid 4 through 5 or resid 8...E8 - 9
331(chain E and (resid 4 through 5 or resid 8...E11 - 17
341(chain E and (resid 4 through 5 or resid 8...E19 - 35
351(chain E and (resid 4 through 5 or resid 8...E43 - 44
361(chain E and (resid 4 through 5 or resid 8...E7 - 71
371(chain E and (resid 4 through 5 or resid 8...E4 - 164
381(chain E and (resid 4 through 5 or resid 8...E75 - 98
391(chain E and (resid 4 through 5 or resid 8...E0
3101(chain E and (resid 4 through 5 or resid 8...E4 - 164
3111(chain E and (resid 4 through 5 or resid 8...E115
3121(chain E and (resid 4 through 5 or resid 8...E115
3131(chain E and (resid 4 through 5 or resid 8...E117
3141(chain E and (resid 4 through 5 or resid 8...E132 - 133
3151(chain E and (resid 4 through 5 or resid 8...E142 - 155
3161(chain E and (resid 4 through 5 or resid 8...E157 - 15
3171(chain E and (resid 4 through 5 or resid 8...E161 - 164
411(chain G and (resid 4 through 5 or resid 8...G4 - 5
421(chain G and (resid 4 through 5 or resid 8...G8 - 9
431(chain G and (resid 4 through 5 or resid 8...G11 - 17
441(chain G and (resid 4 through 5 or resid 8...G43 - 44
451(chain G and (resid 4 through 5 or resid 8...G47 - 71
461(chain G and (resid 4 through 5 or resid 8...G7 - 71
471(chain G and (resid 4 through 5 or resid 8...G73
481(chain G and (resid 4 through 5 or resid 8...G700 - 102
491(chain G and (resid 4 through 5 or resid 8...G4 - 1091
4101(chain G and (resid 4 through 5 or resid 8...G4 - 167
4111(chain G and (resid 4 through 5 or resid 8...G115
4121(chain G and (resid 4 through 5 or resid 8...G4 - 167
4131(chain G and (resid 4 through 5 or resid 8...G129 - 130
4141(chain G and (resid 4 through 5 or resid 8...G133
4151(chain G and (resid 4 through 5 or resid 8...G4 - 167
4161(chain G and (resid 4 through 5 or resid 8...G142 - 155
4171(chain G and (resid 4 through 5 or resid 8...G157 - 159
4181(chain G and (resid 4 through 5 or resid 8...G161 - 164
112(chain B and (resid 4 through 25 or resid 36...B4 - 25
122(chain B and (resid 4 through 25 or resid 36...B36 - 38
132(chain B and (resid 4 through 25 or resid 36...B40 - 42
142(chain B and (resid 4 through 25 or resid 36...B44 - 75
152(chain B and (resid 4 through 25 or resid 36...B4 - 153
162(chain B and (resid 4 through 25 or resid 36...B112 - 115
172(chain B and (resid 4 through 25 or resid 36...B117 - 152
212(chain D and (resid 4 through 25 or resid 36...D4 - 25
222(chain D and (resid 4 through 25 or resid 36...D36 - 38
232(chain D and (resid 4 through 25 or resid 36...D4 - 154
242(chain D and (resid 4 through 25 or resid 36...D4 - 154
252(chain D and (resid 4 through 25 or resid 36...D112 - 1
262(chain D and (resid 4 through 25 or resid 36...D11715
272(chain D and (resid 4 through 25 or resid 36...D117 - 152
312(chain F and (resid 4 through 25 or resid 36...F4 - 25
322(chain F and (resid 4 through 25 or resid 36...F36 - 38
332(chain F and (resid 4 through 25 or resid 36...F40 - 42
342(chain F and (resid 4 through 25 or resid 36...F112 - 115
352(chain F and (resid 4 through 25 or resid 36...F4 - 154
362(chain F and (resid 4 through 25 or resid 36...F112 - 115
372(chain F and (resid 4 through 25 or resid 36...F117 - 152
412(chain H and (resid 4 through 38 or resid 40...H4 - 38
422(chain H and (resid 4 through 38 or resid 40...H40 - 42
432(chain H and (resid 4 through 38 or resid 40...H44 - 75
442(chain H and (resid 4 through 38 or resid 40...H77 - 110
452(chain H and (resid 4 through 38 or resid 40...H112 - 115
462(chain H and (resid 4 through 38 or resid 40...H117 - 152

NCS ensembles :
ID
1
2

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Components

#1: Protein
BCL-xL and MCL-1 dual binder 2


Mass: 19149.291 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
#2: Protein
Induced myeloid leukemia cell differentiation protein Mcl-1 / Bcl-2-like protein 3 / Bcl2-L-3 / Bcl-2-related protein EAT/mcl1 / mcl1/EAT


Mass: 17867.512 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: MCL1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q07820
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 187 / 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: 2.74 Å3/Da / Density % sol: 55.09 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PAL/PLS / Beamline: 5C (4A) / Wavelength: 0.97959 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Mar 3, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97959 Å / Relative weight: 1
ReflectionResolution: 2.38→29.46 Å / Num. obs: 61301 / % possible obs: 97.36 % / Redundancy: 3.6 % / CC1/2: 0.99 / Net I/σ(I): 14
Reflection shellResolution: 2.38→2.47 Å / Num. unique obs: 6115 / CC1/2: 0.721

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: design model

Resolution: 2.38→29.46 Å / SU ML: 0.3 / Cross valid method: THROUGHOUT / σ(F): 1.98 / Phase error: 26.79 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2403 3064 5 %
Rwork0.2024 58223 -
obs0.2042 61287 97.34 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 165.94 Å2 / Biso mean: 70.892 Å2 / Biso min: 32.82 Å2
Refinement stepCycle: final / Resolution: 2.38→29.46 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9769 0 0 187 9956
Biso mean---57.69 -
Num. residues----1219
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A1300X-RAY DIFFRACTION4.979TORSIONAL
12C1300X-RAY DIFFRACTION4.979TORSIONAL
13E1300X-RAY DIFFRACTION4.979TORSIONAL
14G1300X-RAY DIFFRACTION4.979TORSIONAL
21B1572X-RAY DIFFRACTION4.979TORSIONAL
22D1572X-RAY DIFFRACTION4.979TORSIONAL
23F1572X-RAY DIFFRACTION4.979TORSIONAL
24H1572X-RAY DIFFRACTION4.979TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 22

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.38-2.420.3181400.2922673281397
2.42-2.460.30281370.27152596273397
2.46-2.50.28271400.26282666280697
2.5-2.540.28521380.25332612275097
2.54-2.590.2941380.25162619275797
2.59-2.650.27751390.24582647278697
2.65-2.70.27861380.24192629276797
2.7-2.770.3121400.24832663280397
2.77-2.840.30541400.2452662280297
2.84-2.910.3011380.26082632277098
2.91-30.3131390.23712641278098
3-3.090.27061420.23772684282698
3.09-3.210.28991380.23622633277198
3.21-3.330.27451380.23572627276597
3.33-3.480.24931400.22872661280197
3.49-3.670.27621390.20472632277197
3.67-3.90.23041390.1922643278298
3.9-4.20.18011410.17552680282197
4.2-4.620.20661380.16212627276597
4.62-5.280.23431390.17582641278097
5.28-6.640.21551410.20882663280498
6.65-29.460.18861420.15452692283499
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)
14.03932.0204-0.29352.0655-0.27741.8250.11550.35330.31970.03740.10250.040.07480.0489-0.21230.39750.0342-0.0120.35870.03390.4092-20.792335.327532.6189
24.42-0.0266-0.66842.06640.54632.8652-0.20180.1114-0.73040.30990.0964-0.19460.56490.1335-0.07250.47680.0207-0.04570.34060.0330.4724-25.424325.756737.0727
34.6761-0.40772.99920.30690.18712.59921.12773.07650.586-1.2267-0.9705-1.0934-0.173.0780.56650.98610.32040.10991.5325-0.05611.1294-0.330227.298215.2801
41.3804-0.1239-0.00041.54560.51942.51760.12650.8406-0.25060.10990.0808-0.08480.1206-0.2728-0.14570.52510.01-0.06980.4624-0.02610.5256-29.957223.410228.4191
52.0334-1.3311-0.24884.38590.73761.92070.0528-0.8487-0.3011.8589-0.1713-0.91560.40250.5050.01090.80070.0261-0.17310.73110.10050.5496-9.892739.619156.4338
61.3020.4048-0.13230.7216-0.24810.25170.9664-0.5017-0.1379-0.5284-0.5910.8805-0.21430.59940.00561.40090.2057-0.15110.94930.10940.9543-10.29637.095665.4024
72.3508-0.5987-0.10291.7880.22861.89320.0519-0.26-0.47460.44830.0753-0.3050.17690.4902-0.22220.53450.0144-0.07690.52440.04730.58-11.210134.741443.8948
80.365-0.5554-0.61192.00610.62941.35720.0025-0.14580.06020.24250.1384-0.58490.21480.4603-0.14510.44240.05-0.14110.54320.0440.497-9.089239.372247.5278
92.4151-0.79261.84276.61442.0485.02560.4747-0.3702-0.28541.3209-0.76081.1840.5692-0.37150.01750.6786-0.00740.10060.58810.0680.5198-25.427240.177653.3859
104.6264-0.24231.01072.4870.65253.93580.12550.21460.0931-0.2726-0.10480.00010.0041-0.2216-0.04210.3635-0.01350.04950.39280.02450.4156-26.040467.694541.1115
113.2574-3.1624-3.27884.22924.32664.420.134-0.991-1.0859-0.4499-0.0637-0.91491.24731.36960.5190.8439-0.1014-0.42311.8769-0.1941.8318-8.871178.654763.8623
122.038-1.1906-2.05382.95510.83922.00850.0577-0.1551-0.348-0.0669-0.01070.0991-0.0975-0.52640.21380.40370.01870.05920.5736-0.02260.5649-33.196773.501349.4439
132.13761.36120.18725.34980.18222.992-0.10630.95630.3156-1.06720.1811-0.3352-0.08380.6629-0.09680.6219-0.05890.1690.81170.05840.5208-8.07662.61822.439
147.8356-2.2091-4.5797.5395-1.58133.89870.54460.46880.7842-1.41010.0747-1.2849-1.05180.8055-0.32260.881-0.4078-0.1311.44520.35091.1061-7.358571.142516.4177
151.82850.12140.14121.53211.09443.3791-0.04360.64130.6029-0.9834-0.07910.1654-0.9704-0.1612-0.07260.7917-0.09340.03380.72950.20910.5673-18.024368.976422.6702
166.7283-0.77540.94771.5980.04032.3775-0.121-0.43451.0906-0.06640.1278-0.3321-0.47680.5984-0.06160.5153-0.12020.09460.5753-0.05870.7116-9.727273.55941.2166
172.63391.0480.09721.93240.07933.06150.1604-0.14040.0704-0.2647-0.0027-0.5390.31050.4317-0.14610.47830.05740.06720.4935-0.01010.5952-10.85359.325939.676
182.18170.40480.62261.96571.02632.03440.01460.1793-0.0981-0.30340.1916-0.6083-0.04760.4132-0.10730.4636-0.060.09650.52620.03030.4789-9.332562.803131.2556
193.8571-1.4946-1.95336.22720.91273.1370.53391.0416-0.124-0.839-0.93270.8837-0.6976-0.44480.10420.73020.035-0.08680.6687-0.04340.4299-24.001259.697621.7191
203.9979-0.2407-1.9212.10541.13043.86290.36980.09650.4421-0.4490.0081-0.2984-0.2672-0.0215-0.40560.4739-0.03550.00830.5085-0.00790.4195-35.370229.51549.551
214.6255-0.7751-1.11643.3420.83583.80960.10530.51970.06280.0451-0.16740.00270.4132-0.3694-0.05740.4277-0.035-0.05880.42930.06410.4115-43.738426.35165.4123
223.9524-0.6645-0.75732.38760.35574.5673-0.1137-0.0557-0.5980.23020.2838-0.15841.12380.5114-0.07790.59950.0294-0.15590.4105-0.00910.6185-33.486916.86528.3459
231.42570.66851.60711.8066-0.05452.50490.1771-0.14040.2988-0.01070.142-0.36810.08350.0282-0.24110.4073-0.0344-0.02040.5662-0.03180.4884-33.448127.081119.5123
242.2448-2.32132.80232.427-3.05384.34210.75160.0742-0.5532-0.4161-0.31860.44850.0927-0.5047-0.44931.16930.2608-0.17841.6676-0.03951.1468-13.626412.28985.4475
251.9329-0.0267-0.42561.61930.67682.49010.06330.3049-1.0591-0.3205-0.09180.40721.2113-0.49430.04270.7309-0.0849-0.06250.5515-0.16590.8389-51.717512.839-7.3386
263.5818-0.7034-0.71972.10610.32473.80030.0359-0.0697-0.22650.0285-0.06010.39490.4004-0.5491-0.05230.5341-0.1165-0.07130.61520.0070.5384-54.253824.67546.2052
272.01780.1412-0.26432.0087-0.09875.35240.15630.2554-0.2943-0.0826-0.03910.22080.5815-0.34120.0140.4975-0.064-0.03030.3797-0.08820.4953-51.679420.0732-4.7975
284.14461.1901-0.17972.60720.42122.12060.14250.15430.16040.0164-0.01620.1281-0.1258-0.0684-0.07960.3880.05280.02080.40530.03420.3974-43.838346.4021-21.2327
291.8716-0.6268-1.13631.7323-0.90123.73120.04440.576-0.1975-0.1520.1459-0.265-0.2782-0.0272-0.13330.43030.1020.05760.50660.05690.3932-37.93147.5572-31.7755
301.9845-0.65411.29792.1553-0.94732.87580.1426-0.46221.1710.8976-0.23750.1522-1.0676-0.2217-0.15530.91450.17440.24780.6758-0.16940.8378-55.648754.90541.2451
312.2855-0.8190.88041.29510.12165.513-0.2258-0.11111.15040.45860.21710.4185-2.14520.39490.37740.93130.02830.13390.4678-0.07451.064-47.992760.1433-5.6643
323.11050.90560.45683.13360.23482.63940.27930.31420.31110.2127-0.20340.7105-0.2218-0.6147-0.06650.4930.11020.11790.584-0.00830.5445-57.841445.4625-14.3146
331.9936-0.28730.70762.0573-0.01482.50270.13020.2540.0950.1219-0.1410.7044-0.427-0.7290.07340.5830.17830.05280.6169-0.02250.7157-57.598253.3165-10.9849
341.76020.61421.20422.007-0.35571.49430.2554-0.5803-0.25330.31450.0480.5267-0.2566-0.7624-0.17120.57140.14790.12950.6098-0.07560.4809-55.215145.5159-0.8207
351.2072-0.9173-0.85185.2923-3.25118.71440.5591-0.01070.20620.5816-0.5602-0.1507-1.37172.45810.03580.6516-0.0796-0.03030.6032-0.07470.5096-40.396552.2679-0.3131
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 4 through 77 )A4 - 77
2X-RAY DIFFRACTION2chain 'A' and (resid 78 through 120 )A78 - 120
3X-RAY DIFFRACTION3chain 'A' and (resid 121 through 125 )A121 - 125
4X-RAY DIFFRACTION4chain 'A' and (resid 126 through 171 )A126 - 171
5X-RAY DIFFRACTION5chain 'B' and (resid 4 through 23 )B4 - 23
6X-RAY DIFFRACTION6chain 'B' and (resid 24 through 35 )B24 - 35
7X-RAY DIFFRACTION7chain 'B' and (resid 36 through 92 )B36 - 92
8X-RAY DIFFRACTION8chain 'B' and (resid 93 through 140 )B93 - 140
9X-RAY DIFFRACTION9chain 'B' and (resid 141 through 153 )B141 - 153
10X-RAY DIFFRACTION10chain 'C' and (resid 4 through 120 )C4 - 120
11X-RAY DIFFRACTION11chain 'C' and (resid 121 through 125 )C121 - 125
12X-RAY DIFFRACTION12chain 'C' and (resid 126 through 164 )C126 - 164
13X-RAY DIFFRACTION13chain 'D' and (resid 4 through 23 )D4 - 23
14X-RAY DIFFRACTION14chain 'D' and (resid 24 through 35 )D24 - 35
15X-RAY DIFFRACTION15chain 'D' and (resid 36 through 55 )D36 - 55
16X-RAY DIFFRACTION16chain 'D' and (resid 56 through 71 )D56 - 71
17X-RAY DIFFRACTION17chain 'D' and (resid 72 through 92 )D72 - 92
18X-RAY DIFFRACTION18chain 'D' and (resid 93 through 140 )D93 - 140
19X-RAY DIFFRACTION19chain 'D' and (resid 141 through 154 )D141 - 154
20X-RAY DIFFRACTION20chain 'E' and (resid 4 through 35 )E4 - 35
21X-RAY DIFFRACTION21chain 'E' and (resid 36 through 78 )E36 - 78
22X-RAY DIFFRACTION22chain 'E' and (resid 79 through 117 )E79 - 117
23X-RAY DIFFRACTION23chain 'E' and (resid 118 through 159 )E118 - 159
24X-RAY DIFFRACTION24chain 'E' and (resid 160 through 164 )E160 - 164
25X-RAY DIFFRACTION25chain 'F' and (resid 4 through 55 )F4 - 55
26X-RAY DIFFRACTION26chain 'F' and (resid 56 through 92 )F56 - 92
27X-RAY DIFFRACTION27chain 'F' and (resid 93 through 154 )F93 - 154
28X-RAY DIFFRACTION28chain 'G' and (resid 4 through 125 )G4 - 125
29X-RAY DIFFRACTION29chain 'G' and (resid 126 through 167 )G126 - 167
30X-RAY DIFFRACTION30chain 'H' and (resid 4 through 23 )H4 - 23
31X-RAY DIFFRACTION31chain 'H' and (resid 24 through 55 )H24 - 55
32X-RAY DIFFRACTION32chain 'H' and (resid 56 through 92 )H56 - 92
33X-RAY DIFFRACTION33chain 'H' and (resid 93 through 115 )H93 - 115
34X-RAY DIFFRACTION34chain 'H' and (resid 116 through 140 )H116 - 140
35X-RAY DIFFRACTION35chain 'H' and (resid 141 through 152 )H141 - 152

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