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- PDB-8coi: Human adenovirus-derived synthetic ADDobody binder -

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Basic information

Entry
Database: PDB / ID: 8coi
TitleHuman adenovirus-derived synthetic ADDobody binder
ComponentsADDobody
KeywordsVIRAL PROTEIN / penton base / crown domain / human adenovirus
Biological speciesHuman adenovirus sp.
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.17 Å
AuthorsBuzas, D. / Toelzer, C. / Gupta, K. / Berger-Schaffitzel, C. / Berger, I.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Max Planck Bristol Centre for Minimal Biology - University of BristolU100572-102 United Kingdom
CitationJournal: Structure / Year: 2024
Title: Engineering the ADDobody protein scaffold for generation of high-avidity ADDomer super-binders.
Authors: Dora Buzas / Huan Sun / Christine Toelzer / Sathish K N Yadav / Ufuk Borucu / Gunjan Gautam / Kapil Gupta / Joshua C Bufton / Julien Capin / Richard B Sessions / Frederic Garzoni / Imre ...Authors: Dora Buzas / Huan Sun / Christine Toelzer / Sathish K N Yadav / Ufuk Borucu / Gunjan Gautam / Kapil Gupta / Joshua C Bufton / Julien Capin / Richard B Sessions / Frederic Garzoni / Imre Berger / Christiane Schaffitzel /
Abstract: Adenovirus-derived nanoparticles (ADDomer) comprise 60 copies of adenovirus penton base protein (PBP). ADDomer is thermostable, rendering the storage, transport, and deployment of ADDomer-based ...Adenovirus-derived nanoparticles (ADDomer) comprise 60 copies of adenovirus penton base protein (PBP). ADDomer is thermostable, rendering the storage, transport, and deployment of ADDomer-based therapeutics independent of a cold chain. To expand the scope of ADDomers for new applications, we engineered ADDobodies, representing PBP crown domain, genetically separated from PBP multimerization domain. We inserted heterologous sequences into hyper-variable loops, resulting in monomeric, thermostable ADDobodies expressed at high yields in Escherichia coli. The X-ray structure of an ADDobody prototype validated our design. ADDobodies can be used in ribosome display experiments to select a specific binder against a target, with an enrichment factor of ∼10-fold per round. ADDobodies can be re-converted into ADDomers by genetically reconnecting the selected ADDobody with the PBP multimerization domain from a different species, giving rise to a multivalent nanoparticle, called Chimera, confirmed by a 2.2 Å electron cryo-microscopy structure. Chimera comprises 60 binding sites, resulting in ultra-high, picomolar avidity to the target.
History
DepositionFeb 28, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 27, 2023Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Mar 20, 2024Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ADDobody
B: ADDobody
C: ADDobody
D: ADDobody
E: ADDobody
F: ADDobody
G: ADDobody
H: ADDobody
I: ADDobody
J: ADDobody
K: ADDobody
L: ADDobody
M: ADDobody
N: ADDobody
O: ADDobody
P: ADDobody
Q: ADDobody
R: ADDobody
S: ADDobody
T: ADDobody


Theoretical massNumber of molelcules
Total (without water)704,97020
Polymers704,97020
Non-polymers00
Water00
1
A: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
I: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
J: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
K: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
L: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
13
M: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
14
N: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
15
O: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
16
P: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
17
Q: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
18
R: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
19
S: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
20
T: ADDobody


Theoretical massNumber of molelcules
Total (without water)35,2491
Polymers35,2491
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)103.853, 104.629, 180.494
Angle α, β, γ (deg.)92.03, 95.65, 112.61
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
ADDobody


Mass: 35248.512 Da / Num. of mol.: 20
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human adenovirus sp.
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)

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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: 3.22 Å3/Da / Density % sol: 61.82 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5.5 / Details: 20 w/v % PEG 3350, 0.15 M citrate pH 5.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9795 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Oct 21, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 3.17→96.41 Å / Num. obs: 116474 / % possible obs: 98.6 % / Redundancy: 3.6 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 8.88
Reflection shellResolution: 3.17→3.28 Å / Num. unique obs: 11604 / CC1/2: 0.723

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Processing

Software
NameVersionClassification
PHENIX(1.19.2_4158: ???)refinement
XDSdata reduction
Cootmodel building
PHASERphasing
Aimlessdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.17→19.97 Å / SU ML: 0.44 / Cross valid method: FREE R-VALUE / σ(F): 1.93 / Phase error: 27.16 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2613 5851 5.02 %
Rwork0.213 --
obs0.2154 116437 98.6 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.17→19.97 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms37335 0 0 0 37335
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00238245
X-RAY DIFFRACTIONf_angle_d0.49151997
X-RAY DIFFRACTIONf_dihedral_angle_d13.00213760
X-RAY DIFFRACTIONf_chiral_restr0.0425665
X-RAY DIFFRACTIONf_plane_restr0.0046792
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.17-3.20.33331970.30923587X-RAY DIFFRACTION97
3.2-3.240.33172090.29833669X-RAY DIFFRACTION99
3.24-3.280.35511760.29373703X-RAY DIFFRACTION98
3.28-3.320.33021900.29063675X-RAY DIFFRACTION99
3.32-3.370.33161830.28773698X-RAY DIFFRACTION98
3.37-3.410.31922010.27863687X-RAY DIFFRACTION99
3.41-3.460.33831810.27583719X-RAY DIFFRACTION99
3.46-3.510.29171780.26323662X-RAY DIFFRACTION99
3.51-3.570.29972040.25483661X-RAY DIFFRACTION99
3.57-3.630.29591850.25093704X-RAY DIFFRACTION99
3.63-3.690.30471870.25013700X-RAY DIFFRACTION99
3.69-3.750.31122150.24873682X-RAY DIFFRACTION99
3.75-3.830.29991820.23333694X-RAY DIFFRACTION99
3.83-3.90.26941870.22143712X-RAY DIFFRACTION99
3.9-3.990.23951870.20383717X-RAY DIFFRACTION99
3.99-4.080.25571910.19283647X-RAY DIFFRACTION99
4.08-4.180.23291970.19133741X-RAY DIFFRACTION99
4.18-4.290.2451610.20013707X-RAY DIFFRACTION99
4.29-4.420.26142030.19433702X-RAY DIFFRACTION99
4.42-4.560.2292220.18113659X-RAY DIFFRACTION99
4.56-4.720.22221900.17463749X-RAY DIFFRACTION99
4.72-4.910.22111860.17163647X-RAY DIFFRACTION99
4.91-5.120.24371670.18183766X-RAY DIFFRACTION99
5.13-5.390.23791990.19423679X-RAY DIFFRACTION99
5.39-5.720.26781970.20253717X-RAY DIFFRACTION99
5.72-6.150.24741980.21053696X-RAY DIFFRACTION99
6.15-6.750.26882270.22563666X-RAY DIFFRACTION99
6.75-7.670.26262420.21683646X-RAY DIFFRACTION99
7.68-9.490.20872120.18163691X-RAY DIFFRACTION99
9.49-19.970.25011970.18933607X-RAY DIFFRACTION97
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)
15.6028-4.8105-3.23394.12772.88622.8309-0.5904-0.62543.0289-1.73370.015-0.7876-1.9193-0.91980.43281.14780.0984-0.22210.9737-0.01231.3092-20.91966.5922-2.1353
26.4543-3.3491-0.76834.56852.00663.5580.83740.24610.051-0.8854-0.1715-0.4333-0.11830.4704-0.43470.62820.08370.12990.7113-0.02630.557-0.3497-7.4833-13.5606
32.34981.48542.09142.2340.18962.4337-0.09220.2403-0.1006-0.2140.1842-0.20180.0130.2362-0.08670.4120.1760.20670.7865-0.01030.6112.2932-4.07571.17
43.24920.27211.39384.3988-1.08284.0556-0.05420.3780.3528-0.3457-0.2193-0.3973-0.08180.29530.19890.42560.14440.13620.70540.06140.55850.67317.4296-4.8514
50.24410.1987-0.46131.28921.26961.61820.01830.481-0.35560.0917-0.1437-0.30550.49360.61920.0940.54580.26420.18911.0325-0.05361.034813.5808-5.66681.9711
62.84112.0808-0.74285.91913.61563.9431-0.21170.1437-0.2571-1.0495-0.67951.3783-1.52030.19410.5760.3774-0.01060.08580.75610.04260.56282.317611.27820.027
74.72794.78122.67948.93463.4769.926-0.2085-0.6919-0.33651.1285-0.4320.34162.2256-0.47750.07160.63260.23340.21970.68170.0080.7974-1.7544-8.39265.8718
84.3211-0.6904-0.1954.0879-1.79152.8125-0.3013-0.17630.07540.5056-0.4725-0.7896-0.03820.86130.65080.4802-0.1185-0.1230.4804-0.02260.6521-10.091436.0751-8.5064
91.91681.1205-0.80616.7912-5.34614.1812-0.87790.77880.7152-1.48761.63372.4508-1.3360.4191-0.08611.0287-0.2321-0.14080.96720.08180.7851-18.361754.6827-37.65
102.82870.85132.45353.0842-1.82857.73970.337-0.13070.1699-0.07110.1505-0.33560.10590.7043-0.32410.37390.04910.07210.6083-0.01130.5232-14.383843.2462-13.6842
114.53941.3037-0.37823.9521-2.2221.96740.00710.1123-0.3702-0.3603-0.0292-0.059-0.388-0.220.18080.46320.01320.02170.5812-0.08290.3791-26.25744.0829-17.3169
126.853-2.4483-0.794.1868-0.87496.6882-0.2843-0.481-0.2089-0.00420.4337-0.1265-0.1957-0.466-0.45030.2995-0.0248-0.01150.4672-0.0320.4973-36.553940.2525-12.9749
139.458-0.3674-0.14463.48680.25244.4953-0.03360.3908-0.8964-0.1961-0.09490.09180.74970.16910.22480.3867-0.01970.07220.58540.00530.5308-17.378431.1438-12.2974
143.4473-0.99672.11814.48-6.12118.15650.25580.4325-0.8243-0.6392-0.6549-0.15531.21-0.13490.39040.5685-0.08160.14350.7711-0.1410.8003-18.524524.0877-17.5875
158.4736-0.83991.56094.2268-1.09115.9643-0.2380.25251.318-0.28070.15860.5748-0.532-1.05480.19110.46420.0715-0.060.6970.09230.5576-38.590848.9875-21.2997
163.97730.7862-0.28048.4963-1.60543.11630.25790.7908-0.0206-1.0472-0.16560.7220.11690.1025-0.12060.38520.1115-0.06870.5421-0.0740.3861-31.901537.647-20.6022
172.85531.560.87437.9057-0.60243.47750.0881-0.3097-0.09120.3645-0.506-0.1379-0.1331-0.41890.30690.20420.10390.06830.71810.0730.5488-26.442537.7758-10.8008
183.82530.95820.85393.85785.22167.89180.0632-0.1351-0.1319-1.3988-0.13790.2684-0.9516-0.37460.20130.460.0474-0.0840.55920.14680.5957-42.9081-15.06768.1593
192.1110.227-0.96492.4846-0.40551.98260.16020.03450.0699-0.32370.03080.1850.2235-0.1455-0.21820.4147-0.0106-0.05450.4837-0.07050.4734-32.0707-17.1026.085
203.74341.1165-1.0942.8751-0.80992.79030.01730.52320.0033-0.46630.0237-0.09140.3005-0.0811-0.04020.4429-0.0225-0.00710.6143-0.10140.4723-28.9438-13.4659-2.1978
212.58242.86830.62826.7141-1.63627.1620.9692-0.64260.29080.9289-0.3441-0.79740.01840.5349-0.59730.4466-0.01090.17560.5818-0.13150.6545-27.2859-13.865212.9357
227.76055.0063-2.51896.2785-0.97973.18870.14480.151-0.59710.8451-0.1614-0.52570.12130.2730.14540.47650.0746-0.11980.5866-0.09110.6691.279757.461321.3629
232.04190.42650.37711.570.10373.15450.0701-0.1210.01410.1604-0.0619-0.19980.08630.3744-0.06710.3044-0.02970.02240.47140.00760.5638-2.858854.044613.228
242.20730.41770.36711.45031.62285.11720.10570.18490.10840.1249-0.0185-0.0509-0.34210.2958-0.0430.375-0.06220.07070.51490.09780.5845-5.262557.3242.5757
256.3063.51720.97153.76194.13728.02160.8437-1.00950.17611.1093-0.8027-0.2850.4553-0.1784-0.26330.34310.03770.00330.44360.11410.5808-14.273858.268510.8196
265.35563.85153.22633.75-0.96136.4215-0.17430.42280.1059-0.17080.0793-0.1884-0.51540.09180.04540.4050.08730.12590.7430.06120.773616.722512.557518.7842
271.65450.7374-0.87461.3556-1.11212.84730.03080.03750.04310.4588-0.1287-0.6209-0.12040.29320.07650.41570.0616-0.17670.70110.09410.795412.53311.72935.2448
288.69966.9874-3.86619.2124-3.06254.66140.39960.48861.1760.79840.11870.4166-0.57440.5523-0.46340.59740.04840.00120.9321-0.00840.7459-38.12244.685846.6452
293.69112.04880.73456.15330.56551.95660.0272-0.71950.3750.2524-0.13621.36850.4159-0.53760.05860.5785-0.06310.22110.93760.00640.4737-42.0991-9.046150.4743
300.92910.35731.01733.07471.14362.2639-0.00360.0211-0.11540.29430.12310.31420.24720.1246-0.05230.4098-0.04940.04520.50630.05810.5841-36.4907-12.411338.4061
311.10230.4521-0.20775.8704-0.33145.541-0.21450.1653-0.0194-0.0629-0.11770.8077-0.2557-0.92440.31220.4380.04590.0710.8025-0.0540.7486-46.7922.151738.0007
322.7562-2.13010.5315.71711.4893.90940.25330.121-0.3587-0.26210.195-0.11820.58750.0976-0.52330.6125-0.1889-0.01470.53130.05160.6032-37.8497-27.828232.891
333.9008-0.9049-0.16228.2201-0.86877.63760.2375-0.1555-0.63621.3660.02810.85740.2508-1.0173-0.39490.4946-0.13680.00680.6660.01650.6914-44.144-16.588134.7452
349.0224-1.75725.46059.0305-0.24194.4748-0.4687-0.7645-0.4-0.4556-0.2290.5641-1.1182-0.57450.94920.48550.0223-0.02220.871-0.05140.4985-42.9197-1.594831.0132
355.40122.6328-4.18164.5889-5.25836.61960.0593-1.1436-0.5321.1215-1.2324-1.5836-0.99131.77040.66070.5786-0.00550.04870.5056-0.03930.4237-29.4485-13.603839.2556
360.80160.50331.54252.9484-0.59534.1276-0.175-0.31361.47160.44330.8209-1.31740.51050.4162-0.3230.4339-0.0740.05750.82280.29540.9214-63.35929.470829.87
373.1252-0.172-1.75125.210.87073.3647-0.09450.2204-0.38710.7145-0.08380.58760.3177-0.71-0.02250.50040.08090.13020.87580.06360.7362-62.184633.857428.3085
382.54520.03850.11173.09730.09851.75510.0563-0.1411-0.07650.26670.21650.1062-0.1543-0.5406-0.16490.44840.11110.23520.85350.09490.6504-53.189839.19535.546
399.3597-6.49213.05166.1653-2.17223.20640.0843-1.0135-1.69730.47710.63731.16540.3917-0.2265-0.59790.6744-0.06080.08960.79210.13710.8671-52.390823.947943.1644
402.81821.78190.61274.22621.73550.4617-0.1071-0.16080.12420.84750.03070.9441-0.4072-0.35180.02150.55520.12610.23780.7373-0.02860.5858-53.488346.258142.3386
414.45611.29390.84030.7597-0.82988.7235-0.1221.1282-0.070.0271-0.24670.3943-0.2606-0.21960.12050.41650.14810.17110.6966-0.02790.5782-52.627342.186726.1002
425.9257-2.30611.64063.2499-0.65053.46750.20430.1639-0.8178-0.4449-0.03270.450.1726-0.6034-0.17370.4533-0.08270.00360.7935-0.12010.6227-53.096928.6916-11.4029
430.4121-0.3869-1.46064.21361.40584.1884-0.0776-0.0833-0.33020.3503-0.00930.45630.1612-0.55580.04770.2484-0.0045-0.00790.7936-0.00030.6735-55.41729.10795.5796
448.0962-5.8947.53024.9376-5.40248.75030.09360.0723-1.5913-1.39420.68561.38351.829-1.0947-0.28380.4748-0.16340.01610.8932-0.02721.1484-55.263512.98021.7513
453.4159-2.44360.19442.01331.26231.31120.0280.19340.13370.11540.05480.9503-0.1815-0.4829-0.1060.42640.07710.02280.94070.03130.9202-66.305937.09664.4565
461.02890.67320.13396.9645-4.22966.10810.0964-0.34510.4427-0.2358-0.08920.70340.42250.55950.05220.39380.1618-0.03740.6596-0.17230.7342-53.00629.53513.8306
471.19891.174-0.81292.37650.70617.71610.0831-0.12940.45920.30760.0509-0.1268-0.74270.52420.15090.4435-0.0315-0.04850.56980.06380.8579-1.618213.61658.548
483.30811.2367-0.28393.2548-0.34521.48730.0633-0.338-0.00670.3594-0.0256-0.29190.0430.2063-0.06220.62870.0068-0.20110.59520.030.4127-9.04847.110354.9042
493.2593-0.50340.13816.8186-0.61721.3390.2725-0.4327-0.15670.9042-0.1824-0.02020.0924-0.2378-0.09060.8331-0.1059-0.10050.64780.05690.4207-17.00550.56259.7874
507.6648-0.9653-1.44752.47481.56441.11140.6999-1.1215-1.52670.3919-0.66260.50630.21650.48470.0050.9362-0.1055-0.16110.79650.24030.5495-13.5074-2.026363.7431
514.62951.91941.63688.9196-0.08769.29710.1063-0.53420.24570.0758-0.01311.0692-0.6954-0.3178-0.08140.6023-0.0348-0.01910.65050.1580.5704-26.264410.042656.6744
527.7627-3.8801-1.63886.34273.12141.47010.3270.81520.48210.1659-0.2703-0.169-0.06360.0195-0.03190.50370.0575-0.03710.61520.08740.4215-12.22476.665848.1348
533.52460.04270.38998.41273.4725.3229-0.1932-0.0781-0.32190.32690.7961-0.36380.41710.4737-0.50930.69090.0590.02630.77020.11490.6903-30.266749.44251.3142
543.94841.57430.80543.021-1.5433.1310.1447-0.1165-0.14420.370.1219-0.4045-0.36350.1313-0.25080.57810.00150.19610.7518-0.08570.442-30.022653.970150.7971
553.3862-0.5661-1.33654.07990.62743.6723-0.23270.10070.05490.62420.07280.16290.0702-0.41060.05290.41990.06150.02410.5134-0.03960.3765-25.158556.494738.8504
562.9503-0.094-0.84252.3390.77241.54530.2626-0.3413-0.44761.305-0.43280.43380.1659-0.09120.13450.70170.01350.04540.82120.07450.3649-21.884643.521245.9303
575.62250.2222-1.9664.52170.03830.8846-0.2815-1.2187-1.01941.0883-0.391-1.1464-1.23590.62520.1930.9762-0.0495-0.31530.6767-0.03010.41-13.874442.250649.6936
581.4212.9675-1.0677.53-3.88513.05680.39410.02970.49450.09780.46211.2997-0.2701-0.8105-0.58210.76740.07770.16260.5833-0.07260.8006-20.341470.883435.2009
594.8534-1.2785-0.34862.0552-0.43443.7042-0.3878-0.51760.23651.2225-0.48550.2772-0.19830.23920.65820.579-0.09860.01440.5736-0.04860.5865-16.085659.809441.3444
603.21071.02551.66315.09530.13622.5449-0.1648-0.1531-0.28680.1250.1798-0.23360.01710.1566-0.04440.5380.06020.10880.5466-0.00230.3368-21.358951.618837.6577
612.1754-0.7668-0.8472.14090.28682.1617-0.06780.2194-0.1038-0.30130.11520.3280.32570.0139-0.03470.8476-0.0596-0.24060.52440.05190.60765.603110.785395.9756
622.53240.3549-0.86193.14931.69572.73190.0509-0.05820.0857-0.1930.04330.40690.1259-0.2302-0.06110.7332-0.0097-0.20830.62630.06230.59952.881815.7469106.1931
635.3052.08330.97229.69690.45923.52290.505-0.5072-0.16441.7938-0.6108-0.1118-0.0992-0.7687-0.31540.80240.1584-0.14270.88140.06670.5355-37.140451.1432-42.3387
642.17551.2285-0.84344.4084-2.13252.11490.2763-0.29280.30210.0554-0.6713-0.4187-0.1610.05790.28370.88270.1753-0.19820.7734-0.17910.7009-37.02254.5572-44.2761
651.50640.6785-0.61142.82420.34874.026-0.0893-0.220.3517-0.2041-0.1315-0.2292-0.48840.00960.12370.886-0.0034-0.24470.575-0.06030.6127-32.794751.6142-55.4905
661.84670.8624-1.42534.8929-2.42181.3687-0.13590.13690.4677-0.4238-0.0395-0.6159-0.6899-0.2560.20221.24520.0021-0.19380.4456-0.17051.1425-31.75568.5171-61.5512
674.66223.6940.19265.34832.82342.89370.286-0.6512-0.0849-0.4906-0.8437-0.99090.5451.60390.1331.0096-0.0674-0.19730.82970.00230.7353-20.847447.7838-61.2625
684.7231-2.9295-1.47185.05333.13425.3083-0.24840.3817-0.18850.0146-0.27520.18980.1776-0.52760.41710.9736-0.0986-0.19730.42620.03870.6503-37.501749.441-59.226
693.7263-0.1275-3.12896.42945.24615.9232-0.068-0.4750.12320.57770.4711-1.06911.6077-0.08160.11881.11890.2757-0.11910.86810.04540.606-71.520725.2508-52.075
708.3189-1.1843-1.98314.15722.06344.58650.89320.8699-0.07121.207-1.89211.20310.1159-2.28770.38020.92920.21720.23471.0863-0.00660.757-84.768645.6664-34.5528
711.84280.8472-0.25754.064-0.15840.572-0.02140.03750.12120.359-0.02020.21590.0493-0.025-0.00510.79520.0635-0.09940.5421-0.09310.4843-67.465437.239-49.9322
726.29160.22112.25082.8961-1.66182.3448-0.7249-0.8253-0.76910.73540.90310.08770.7861-0.80350.03831.62610.10770.13710.94050.01570.5868-61.099825.8752-38.9536
732.4425-0.1831-0.58216.72220.99452.8832-0.13-0.36860.57710.6940.10350.504-0.5375-0.28830.11460.88830.1352-0.09680.7056-0.24520.7587-64.145352.5055-43.7109
743.1334-2.90520.39295.4796-3.07953.5608-0.9443-0.5796-0.1234-0.54880.0899-0.3707-0.4149-0.22631.08570.8604-0.0667-0.19480.62330.01330.6238-54.775232.8903-43.129
755.5537-2.7451-0.81572.96930.01013.1053-0.20620.90091.13730.32450.2887-0.72290.0617-0.1759-0.18171.07660.1018-0.20370.5447-0.09390.6974-68.973144.1992-57.4122
764.7699-1.9299-1.04040.61650.02973.147-0.3447-0.0469-0.84680.6610.33290.24560.1581-0.08030.19110.9928-0.09030.03650.5177-0.07630.9115-35.642836.04195.6947
773.62220.88472.3112.9810.98063.4865-0.03560.07520.247-0.32570.0876-0.04150.5568-0.0480.0450.9369-0.17670.02050.5360.12520.5903-46.307935.87291.3202
785.43412.5838-0.17058.7848-3.87977.49120.42170.2312-0.3337-0.4934-0.6588-0.5784-0.12571.58340.06760.8262-0.06060.11890.72930.03260.7837-37.078824.122290.6217
791.9943-1.16371.20123.07370.05113.3037-0.36540.41960.6173-0.47920.2015-0.1615-0.30780.10650.09921.2264-0.2226-0.07330.83230.22390.7299-50.14739.652378.2601
803.5687-2.091-0.55966.01034.4044.6955-0.03740.3489-0.1570.05280.04230.18910.4887-0.2675-0.05731.1918-0.2314-0.17810.6950.22610.6467-48.535130.004889.5297
813.46721.7206-3.70156.5005-2.82236.5551-1.2351-0.402-0.2445-0.42160.8726-1.91880.6068-0.61360.41581.3431-0.1266-0.18290.5617-0.1331.0616-59.82614.386772.2015
826.8193-1.48932.23741.628-0.08074.77761.1287-0.1428-0.8091-0.0060.13940.1892-0.21670.4765-0.49741.0964-0.27040.10470.86880.11720.5675-64.360618.983466.9203
834.4438-0.40870.47964.7096-2.02985.756-0.67350.68820.5086-0.88180.4849-0.202-1.1256-0.9290.25931.1716-0.2468-0.08851.01310.0250.4793-65.383924.734870.9524
845.7698-0.9211-0.83042.4818-1.7571.5116-0.2830.6468-0.2105-0.13170.0040.2058-0.4667-0.1680.28221.213-0.2054-0.30510.88760.05690.5993-82.539418.317678.4458
855.2384-2.1921-2.86395.5842-0.25783.8381-0.6122-0.0664-0.6286-1.23010.61070.55420.96930.1730.02441.2494-0.09970.01550.7772-0.0610.5611-66.80524.915274.9764
869.51-3.53792.33382.455-1.2110.86580.21382.05210.601-0.6292-0.7898-0.58730.15630.67230.6171.768-0.1887-0.21260.92790.17580.5971-86.049718.718172.5453
873.28972.10353.63297.19-0.45115.4498-0.1694-0.64960.3888-2.1067-0.57280.8076-0.69050.1960.49471.4045-0.1538-0.47160.76710.1981.0421-93.872531.66372.5879
883.8718-1.22270.02840.3338-0.84692.0383-0.46720.75430.0437-1.10710.47730.0892-0.0127-0.05350.1091.4317-0.2824-0.24180.86670.11290.5624-81.128512.935572.8051
894.92151.88851.85623.92871.0662.7597-0.4719-0.08740.2218-0.3857-0.7313-0.6761-0.61540.99440.85971.04060.0125-0.02920.81380.04110.4841-72.08725.193981.1692
904.36174.05942.31277.33846.49225.2377-0.8247-0.43370.5897-1.83730.35781.7029-1.2633-0.45380.42091.23170.1932-0.05310.86330.13930.892918.1451-34.1445110.0089
913.49570.7676-0.68072.83651.13112.4029-0.1262-0.2144-0.1375-0.54630.03730.1308-0.60540.0189-0.01841.4273-0.02540.0330.49590.08860.80126.5894-36.0997106.5721
920.8208-1.0092-0.22311.74580.84052.15750.02150.0770.0092-0.80930.2349-0.0873-0.3926-0.0973-0.3271.6578-0.23770.17740.70350.00070.811430.6107-30.1147100.8437
933.06190.9091-0.61220.5118-0.54640.4198-0.54190.4616-0.129-0.82510.21940.3357-0.0754-0.07580.22671.6747-0.13910.04150.6042-0.00560.779231.0089-36.181497.3102
941.76881.26041.17970.7598-2.24944.5949-0.41860.27480.1061-1.05040.22510.3966-0.0883-0.2296-0.04741.7626-0.01860.05310.706-0.10380.777431.7596-32.597298.739
953.8854.2392-2.9656.7325-2.65872.27540.10050.33810.97830.75620.53271.5912-0.1097-0.5292-0.06111.59870.16910.08271.0278-0.13650.804-47.25880.4935-35.511
963.35672.27053.25874.55782.26332.8267-0.0386-0.60970.07910.0805-0.18740.0671-0.0874-0.36380.22171.20650.04950.19030.6356-0.00330.5477-48.7287-12.0548-43.7492
971.45720.3990.65725.866-2.07562.4311-0.5449-0.19180.38291.14170.47131.12040.1682-0.33190.01331.39260.09230.17510.7028-0.09750.7876-57.0873-3.2343-42.6506
981.41190.2601-0.03063.79050.765-0.42870.0452-0.3881-0.03220.4017-0.23910.31370.126-0.04740.16291.50110.02020.21150.73980.02640.6432-52.7886-16.0539-45.5884
994.949-5.50755.53119.2121-6.85826.0445-0.71250.02411.1893-0.5105-0.2273-1.0832-0.137-0.55931.37631.47250.10230.22691.050.12921.09-13.279719.0899-49.9996
1003.81560.95652.61344.606-1.89666.8651-0.57590.38280.8339-0.5635-0.2278-0.6485-0.24540.80440.61931.10050.15350.20820.8135-0.00270.8446-10.459910.9668-46.759
1012.7612.4355-0.51924.5917-2.54472.889-0.2530.1875-0.1956-0.0087-0.01220.06680.12580.12110.2951.34150.17510.02010.7686-0.05050.6558-21.84597.2276-39.2246
1024.3309-1.27920.0783.4436-1.6719-0.1409-0.0086-0.75440.20040.9057-0.2204-0.2139-0.21980.24960.20361.32960.1139-0.01040.92050.04050.7378-23.37252.2091-34.6343
1035.3492-0.1221-1.35672.1418-0.46698.026-1.20911.5005-1.8518-1.47720.0835-0.02740.80790.13330.5491.9979-0.14940.14250.47890.10750.8938-17.8905-1.7641-48.043
1043.56470.1952.35162.7280.5676-0.20860.36190.2721-0.1632-0.1541-0.18750.11260.26040.1446-0.21541.743-0.10080.40140.77240.04120.7985-51.7264-25.896282.3251
1057.2261-1.53083.74423.4182-3.59333.6412-0.6376-0.01320.3101-0.48740.4354-0.7481-0.3177-0.40040.3132.2289-0.42950.40540.8269-0.10970.9738-46.2109-18.587685.4504
1064.67591.12191.6632-0.25220.83230.06160.03350.5587-0.2244-0.0094-0.1754-0.1485-0.11180.17870.09921.6774-0.11170.48110.9242-0.01770.8176-39.5747-23.386883.6741
1076.0505-3.29562.35994.4725-1.71964.23731.0887-1.5270.7347-0.1426-0.3237-1.32641.3188-0.082-0.28852.0928-0.18670.33830.488-0.00711.2448-22.0484-4.112192.5086
1080.3903-0.92160.6561.8169-1.31693.5433-0.28840.82350.1711-0.2503-0.104-0.3928-0.254-0.30050.3461.5556-0.11150.36811.05840.05091.1038-21.1918-6.946592.9783
1093.7849-1.62131.50211.79460.72522.516-0.18571.0109-0.2997-1.14-0.0041-1.26970.57170.31060.0041.9139-0.00880.45760.89830.17931.0983-27.1131-12.198795.2667
1108.51630.73646.42414.7853.70256.94092.1345-0.71930.25390.55741.0468-0.6577-0.23450.14570.06191.67990.00760.84381.18040.3861.129-14.371-14.943894.8788
1112.65880.34161.82110.01040.67754.4468-0.275-0.02910.0861-0.26540.0627-0.2926-0.27120.22760.36961.6686-0.01020.38860.7224-0.01281.1602-24.8769-5.6438110.064
1122.8995-0.0668-0.872.4797-1.59355.27230.3413-0.02750.3715-1.8515-0.60970.04170.79910.9930.20131.9456-0.21050.30070.85910.27131.2934-19.40310.262107.9804
1130.79680.08891.08455.0374-4.96126.6365-0.1928-0.1562-0.07741.312-0.90740.3147-0.8730.00170.8611.15640.01750.27021.001-0.25541.3714-12.4897-16.6626113.491
1143.50280.945-0.23152.24533.68527.6278-0.44920.04680.1351-1.71120.4416-0.4508-0.92770.2727-0.01451.4052-0.08910.3670.81340.15490.7922-26.75270.8143110.5217
1155.69360.22334.59861.72733.0868.069-1.65520.27390.0723-2.76130.5195-0.9062-0.1663-0.52740.43062.0809-0.5090.61530.65020.30451.0222-26.8353-17.8515105.0548
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 7 through 18 )
2X-RAY DIFFRACTION2chain 'A' and (resid 19 through 63 )
3X-RAY DIFFRACTION3chain 'A' and (resid 64 through 127 )
4X-RAY DIFFRACTION4chain 'A' and (resid 128 through 175 )
5X-RAY DIFFRACTION5chain 'A' and (resid 176 through 229 )
6X-RAY DIFFRACTION6chain 'A' and (resid 230 through 284 )
7X-RAY DIFFRACTION7chain 'A' and (resid 285 through 301 )
8X-RAY DIFFRACTION8chain 'B' and (resid 8 through 27 )
9X-RAY DIFFRACTION9chain 'B' and (resid 28 through 41 )
10X-RAY DIFFRACTION10chain 'B' and (resid 42 through 80 )
11X-RAY DIFFRACTION11chain 'B' and (resid 81 through 107 )
12X-RAY DIFFRACTION12chain 'B' and (resid 108 through 127 )
13X-RAY DIFFRACTION13chain 'B' and (resid 128 through 149 )
14X-RAY DIFFRACTION14chain 'B' and (resid 150 through 163 )
15X-RAY DIFFRACTION15chain 'B' and (resid 164 through 207 )
16X-RAY DIFFRACTION16chain 'B' and (resid 208 through 229 )
17X-RAY DIFFRACTION17chain 'B' and (resid 230 through 300 )
18X-RAY DIFFRACTION18chain 'C' and (resid 7 through 37 )
19X-RAY DIFFRACTION19chain 'C' and (resid 38 through 128 )
20X-RAY DIFFRACTION20chain 'C' and (resid 129 through 242 )
21X-RAY DIFFRACTION21chain 'C' and (resid 243 through 300 )
22X-RAY DIFFRACTION22chain 'D' and (resid 8 through 37 )
23X-RAY DIFFRACTION23chain 'D' and (resid 38 through 163 )
24X-RAY DIFFRACTION24chain 'D' and (resid 164 through 288 )
25X-RAY DIFFRACTION25chain 'D' and (resid 289 through 300 )
26X-RAY DIFFRACTION26chain 'E' and (resid 9 through 93 )
27X-RAY DIFFRACTION27chain 'E' and (resid 94 through 300 )
28X-RAY DIFFRACTION28chain 'F' and (resid 9 through 27 )
29X-RAY DIFFRACTION29chain 'F' and (resid 28 through 63 )
30X-RAY DIFFRACTION30chain 'F' and (resid 64 through 128 )
31X-RAY DIFFRACTION31chain 'F' and (resid 129 through 163 )
32X-RAY DIFFRACTION32chain 'F' and (resid 164 through 206 )
33X-RAY DIFFRACTION33chain 'F' and (resid 207 through 228 )
34X-RAY DIFFRACTION34chain 'F' and (resid 229 through 285 )
35X-RAY DIFFRACTION35chain 'F' and (resid 286 through 300 )
36X-RAY DIFFRACTION36chain 'G' and (resid 8 through 37 )
37X-RAY DIFFRACTION37chain 'G' and (resid 38 through 80 )
38X-RAY DIFFRACTION38chain 'G' and (resid 81 through 149 )
39X-RAY DIFFRACTION39chain 'G' and (resid 150 through 163 )
40X-RAY DIFFRACTION40chain 'G' and (resid 164 through 242 )
41X-RAY DIFFRACTION41chain 'G' and (resid 243 through 299 )
42X-RAY DIFFRACTION42chain 'H' and (resid 9 through 94 )
43X-RAY DIFFRACTION43chain 'H' and (resid 95 through 149 )
44X-RAY DIFFRACTION44chain 'H' and (resid 150 through 163 )
45X-RAY DIFFRACTION45chain 'H' and (resid 164 through 229 )
46X-RAY DIFFRACTION46chain 'H' and (resid 230 through 300 )
47X-RAY DIFFRACTION47chain 'I' and (resid 8 through 37 )
48X-RAY DIFFRACTION48chain 'I' and (resid 38 through 149 )
49X-RAY DIFFRACTION49chain 'I' and (resid 150 through 205 )
50X-RAY DIFFRACTION50chain 'I' and (resid 206 through 222 )
51X-RAY DIFFRACTION51chain 'I' and (resid 223 through 235 )
52X-RAY DIFFRACTION52chain 'I' and (resid 236 through 300 )
53X-RAY DIFFRACTION53chain 'J' and (resid 9 through 37 )
54X-RAY DIFFRACTION54chain 'J' and (resid 38 through 63 )
55X-RAY DIFFRACTION55chain 'J' and (resid 64 through 127 )
56X-RAY DIFFRACTION56chain 'J' and (resid 128 through 149 )
57X-RAY DIFFRACTION57chain 'J' and (resid 150 through 163 )
58X-RAY DIFFRACTION58chain 'J' and (resid 164 through 207 )
59X-RAY DIFFRACTION59chain 'J' and (resid 208 through 228 )
60X-RAY DIFFRACTION60chain 'J' and (resid 229 through 300 )
61X-RAY DIFFRACTION61chain 'K' and (resid 9 through 149 )
62X-RAY DIFFRACTION62chain 'K' and (resid 150 through 301 )
63X-RAY DIFFRACTION63chain 'L' and (resid 9 through 37 )
64X-RAY DIFFRACTION64chain 'L' and (resid 38 through 63 )
65X-RAY DIFFRACTION65chain 'L' and (resid 64 through 175 )
66X-RAY DIFFRACTION66chain 'L' and (resid 176 through 222 )
67X-RAY DIFFRACTION67chain 'L' and (resid 223 through 235 )
68X-RAY DIFFRACTION68chain 'L' and (resid 236 through 301 )
69X-RAY DIFFRACTION69chain 'M' and (resid 9 through 27 )
70X-RAY DIFFRACTION70chain 'M' and (resid 28 through 47 )
71X-RAY DIFFRACTION71chain 'M' and (resid 48 through 149 )
72X-RAY DIFFRACTION72chain 'M' and (resid 150 through 163 )
73X-RAY DIFFRACTION73chain 'M' and (resid 164 through 228 )
74X-RAY DIFFRACTION74chain 'M' and (resid 229 through 283 )
75X-RAY DIFFRACTION75chain 'M' and (resid 284 through 300 )
76X-RAY DIFFRACTION76chain 'N' and (resid 9 through 47 )
77X-RAY DIFFRACTION77chain 'N' and (resid 48 through 127 )
78X-RAY DIFFRACTION78chain 'N' and (resid 128 through 163 )
79X-RAY DIFFRACTION79chain 'N' and (resid 164 through 229 )
80X-RAY DIFFRACTION80chain 'N' and (resid 230 through 301 )
81X-RAY DIFFRACTION81chain 'O' and (resid 11 through 27 )
82X-RAY DIFFRACTION82chain 'O' and (resid 28 through 62 )
83X-RAY DIFFRACTION83chain 'O' and (resid 63 through 94 )
84X-RAY DIFFRACTION84chain 'O' and (resid 95 through 132 )
85X-RAY DIFFRACTION85chain 'O' and (resid 133 through 163 )
86X-RAY DIFFRACTION86chain 'O' and (resid 164 through 175 )
87X-RAY DIFFRACTION87chain 'O' and (resid 176 through 203 )
88X-RAY DIFFRACTION88chain 'O' and (resid 204 through 242 )
89X-RAY DIFFRACTION89chain 'O' and (resid 243 through 301 )
90X-RAY DIFFRACTION90chain 'P' and (resid 9 through 37 )
91X-RAY DIFFRACTION91chain 'P' and (resid 38 through 112 )
92X-RAY DIFFRACTION92chain 'P' and (resid 113 through 140 )
93X-RAY DIFFRACTION93chain 'P' and (resid 141 through 208 )
94X-RAY DIFFRACTION94chain 'P' and (resid 209 through 300 )
95X-RAY DIFFRACTION95chain 'Q' and (resid 8 through 63 )
96X-RAY DIFFRACTION96chain 'Q' and (resid 64 through 127 )
97X-RAY DIFFRACTION97chain 'Q' and (resid 128 through 175 )
98X-RAY DIFFRACTION98chain 'Q' and (resid 176 through 300 )
99X-RAY DIFFRACTION99chain 'R' and (resid 11 through 27 )
100X-RAY DIFFRACTION100chain 'R' and (resid 28 through 80 )
101X-RAY DIFFRACTION101chain 'R' and (resid 81 through 175 )
102X-RAY DIFFRACTION102chain 'R' and (resid 176 through 284 )
103X-RAY DIFFRACTION103chain 'R' and (resid 285 through 301 )
104X-RAY DIFFRACTION104chain 'S' and (resid 9 through 112 )
105X-RAY DIFFRACTION105chain 'S' and (resid 113 through 149 )
106X-RAY DIFFRACTION106chain 'S' and (resid 150 through 301 )
107X-RAY DIFFRACTION107chain 'T' and (resid 17 through 27 )
108X-RAY DIFFRACTION108chain 'T' and (resid 28 through 62 )
109X-RAY DIFFRACTION109chain 'T' and (resid 63 through 81 )
110X-RAY DIFFRACTION110chain 'T' and (resid 82 through 94 )
111X-RAY DIFFRACTION111chain 'T' and (resid 95 through 149 )
112X-RAY DIFFRACTION112chain 'T' and (resid 150 through 175 )
113X-RAY DIFFRACTION113chain 'T' and (resid 176 through 222 )
114X-RAY DIFFRACTION114chain 'T' and (resid 223 through 284 )
115X-RAY DIFFRACTION115chain 'T' and (resid 285 through 300 )

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