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- PDB-8yj7: Characerization of a novel format scFvXVHH single-chain Biparatop... -

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Open data

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Basic information

Entry

Database: PDB / ID: 8yj7

Title

Characerization of a novel format scFvXVHH single-chain Biparatopic antibody against a metal binding protein, MtsA

Components

Iron ABC transporter substrate-binding lipoprotein MtsA
scFv13

Keywords

METAL TRNASPORT/IMMUNE SYSTEM / Antibody / Metal Transport / METAL TRNASPORT-IMMUNE SYSTEM complex

Function / homology

Function and homology information

iron ion transport / cell adhesion / metal ion binding / plasma membrane
Similarity search - Function

Biological species

Streptococcus pyogenes (bacteria)

Oryctolagus cuniculus (rabbit)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Ito, S. / Nagatoishi, S. / Nakakido, M. / Tsumoto, K.

Funding support

Japan, 1items

Citation

Journal: Protein Sci. / Year: 2024
Title: Characterization of a novel format scFv×VHH single-chain biparatopic antibody against metal binding protein MtsA.
Authors: Asano, R. / Takeuchi, M. / Nakakido, M. / Ito, S. / Aikawa, C. / Yokoyama, T. / Senoo, A. / Ueno, G. / Nagatoishi, S. / Tanaka, Y. / Nakagawa, I. / Tsumoto, K.

History

Deposition	Mar 1, 2024	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jun 19, 2024	Provider: repository / Type: Initial release
Revision 1.1	Jun 26, 2024	Group: Derived calculations / Refinement description Category: pdbx_struct_assembly / pdbx_struct_assembly_gen ...pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_oper_list / refine Item: _refine.ls_number_reflns_obs
Revision 1.2	Nov 6, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	8yj7.cif.gz	859.8 KB	Display	PDBx/mmCIF format
PDB format	pdb8yj7.ent.gz	635.2 KB	Display	PDB format
PDBx/mmJSON format	8yj7.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8yj7_validation.pdf.gz	2 MB	Display	wwPDB validaton report
Full document	8yj7_full_validation.pdf.gz	2.1 MB	Display
Data in XML	8yj7_validation.xml.gz	65.1 KB	Display
Data in CIF	8yj7_validation.cif.gz	89 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yj/8yj7 ftp://data.pdbj.org/pub/pdb/validation_reports/yj/8yj7	HTTPS FTP

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Related structure data

Related structure data	8yj5C 8yj6C 8yj8C 3hh8S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #261 - Sep 2021 DNA-Sequencing Nanopores similarity (1) #22 - Oct 2001 Photosystem I similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #29 - May 2002 Penicillin-binding Proteins similarity (1) #95 - Nov 2007 Multidrug Resistance Transporters similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#21 - Sep 2001
Antibodies
similarity (1)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#261 - Sep 2021
DNA-Sequencing Nanopores
similarity (1)
#22 - Oct 2001
Photosystem I
similarity (1)
#262 - Oct 2021
Fifty Years of Open Access to PDB Structures
similarity (1)
#29 - May 2002
Penicillin-binding Proteins
similarity (1)
#95 - Nov 2007
Multidrug Resistance Transporters
similarity (1)

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Assembly

Deposited unit

B: Iron ABC transporter substrate-binding lipoprotein MtsA

D: Iron ABC transporter substrate-binding lipoprotein MtsA

G: scFv13

A: Iron ABC transporter substrate-binding lipoprotein MtsA

C: Iron ABC transporter substrate-binding lipoprotein MtsA

E: scFv13

F: scFv13

H: scFv13

hetero molecules

229 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Iron ABC transporter substrate-binding lipoprotein MtsA

G: scFv13

hetero molecules

defined by author
Evidence: gel filtration
57.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

D: Iron ABC transporter substrate-binding lipoprotein MtsA

hetero molecules

E: scFv13

defined by author
57.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Iron ABC transporter substrate-binding lipoprotein MtsA

H: scFv13

hetero molecules

defined by author
57.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Iron ABC transporter substrate-binding lipoprotein MtsA

hetero molecules

F: scFv13

defined by author
57.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	72.591, 129.272, 245.588
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

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Components

#1: Protein	Iron ABC transporter substrate-binding lipoprotein MtsA Mass: 31200.471 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pyogenes (bacteria) / Gene: mtsA, SPy_0453, M5005_Spy0368 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A4G4
#2: Antibody	scFv13 Mass: 26040.625 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Oryctolagus cuniculus (rabbit) / Production host: Escherichia coli (E. coli)
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interest	Y
Has protein modification	Y

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Experimental details

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.52 Å³/Da / Density % sol: 51.12 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / Details: 0.05 M Zinc acetate dihydrate, 20% w/v PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL26B2 / Wavelength: 1 Å
Detector	Type: RAYONIX MX225-HS / Detector: CCD / Date: Nov 1, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.8→49.53 Å / Num. obs: 57771 / % possible obs: 99.87 % / Redundancy: 7.38 % / B_iso Wilson estimate: 42.68 Å² / CC_1/2: 0.994 / R_merge(I) obs: 0.209 / R_pim(I) all: 0.082 / Net I/σ(I): 10
Reflection shell	Resolution: 2.82→2.92 Å / R_merge(I) obs: 1.178 / Num. unique obs: 2603 / CC_1/2: 0.637

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3HH8

3hh8

Resolution: 2.8→48.27 Å / SU ML: 0.4312 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.5234
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.276	2891	5 %
R_work	0.2216	54883	-
obs	0.2243	57771	99.83 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 48.31 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→48.27 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15106	0	4	0	15110

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0076	15483
X-RAY DIFFRACTION	f_angle_d	0.7462	20973
X-RAY DIFFRACTION	f_chiral_restr	0.0712	2336
X-RAY DIFFRACTION	f_plane_restr	0.0051	2680
X-RAY DIFFRACTION	f_dihedral_angle_d	16.6894	5620

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.8-2.85	0.3905	119	0.319	2484	X-RAY DIFFRACTION	97.45
2.85-2.89	0.3691	107	0.3141	2637	X-RAY DIFFRACTION	99.96
2.89-2.95	0.4045	148	0.3136	2559	X-RAY DIFFRACTION	100
2.95-3	0.3499	129	0.3115	2587	X-RAY DIFFRACTION	99.96
3-3.07	0.399	139	0.3066	2555	X-RAY DIFFRACTION	99.96
3.07-3.13	0.3269	156	0.278	2580	X-RAY DIFFRACTION	100
3.13-3.2	0.2751	134	0.2681	2577	X-RAY DIFFRACTION	100
3.2-3.28	0.2815	153	0.2552	2596	X-RAY DIFFRACTION	99.96
3.28-3.37	0.3381	136	0.2495	2595	X-RAY DIFFRACTION	100
3.37-3.47	0.3257	133	0.2464	2601	X-RAY DIFFRACTION	99.89
3.47-3.58	0.2997	132	0.2415	2570	X-RAY DIFFRACTION	99.96
3.58-3.71	0.3253	143	0.2304	2616	X-RAY DIFFRACTION	100
3.71-3.86	0.2851	152	0.2184	2576	X-RAY DIFFRACTION	99.93
3.86-4.04	0.2473	153	0.2067	2632	X-RAY DIFFRACTION	100
4.04-4.25	0.2396	124	0.1839	2607	X-RAY DIFFRACTION	100
4.25-4.52	0.192	133	0.1631	2639	X-RAY DIFFRACTION	99.96
4.52-4.86	0.2232	126	0.1611	2643	X-RAY DIFFRACTION	100
4.86-5.35	0.2253	135	0.177	2648	X-RAY DIFFRACTION	100
5.35-6.13	0.2331	158	0.1979	2656	X-RAY DIFFRACTION	99.96
6.13-7.71	0.2574	144	0.2098	2694	X-RAY DIFFRACTION	100
7.71-48.27	0.2274	137	0.1922	2831	X-RAY DIFFRACTION	99.43

Refinement TLS params.

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

ID	L11 (°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)
1	1.9353256262	-0.590934462127	0.696787569753	2.65874852774	-1.58904557843	2.88962002321	-0.0869056220649	-0.172231679049	0.409380438175	0.0787283675021	0.0378696815487	0.135253070087	-0.0437551791666	-0.04508852079	0.00887212478326	0.256094554517	-0.0312530730175	-0.0517527721737	0.162056397102	-0.0396527479223	0.360097901111	-26.4925420073	16.3581367639	-45.7000975497
2	1.85062059638	0.364182425001	-0.191962106648	1.9389668649	-0.73049943965	1.76166713636	-0.122071980983	-0.339900107187	0.215588800371	0.400800306045	-0.0675401806582	-0.33615356857	-0.296938386014	0.105268696385	0.113425106671	0.369204519872	-0.00669736233766	-0.0774887080503	0.282801726437	-0.0706996306674	0.259812660743	-19.4537282723	8.75349094885	-36.5928039747
3	2.93541499753	1.15082844745	0.355582931786	3.26688893869	0.442345764986	2.73881549867	-0.106283349305	-0.0513044689495	-0.340071663844	-0.20175630985	0.057894106942	-0.39502546121	0.251011979217	0.136452792062	0.0485356350027	0.279370896464	0.0245363295009	0.056473649154	0.144158548462	0.034096257979	0.247719364636	-24.701437817	-8.21898320162	-43.5207632676
4	4.28625404574	-0.1929728226	0.42761862171	7.29226373407	1.4131333319	7.56636686867	0.142104403987	-0.0742033376287	0.518923100444	-0.983723671583	-0.580058198904	-0.0708428097648	-0.88330553142	-0.071743833727	0.393424202698	0.378033476391	0.106637641066	0.0126234864862	0.311373513947	-0.0390964217238	0.325537435865	13.0982454819	15.8435690656	-3.59757354825
5	3.26442087498	-2.046610785	-0.0898509992903	4.96349608467	4.56016633828	5.59583018222	0.28612832732	-0.482328483086	-0.142332161659	0.679103614304	-0.246153143336	0.742193841421	1.31481186859	-0.319329618796	0.0643386493095	0.34991313403	-0.0242791932967	0.0379914434773	0.337037727864	-0.0675431335833	0.366887695452	9.8987451621	4.61741322257	8.34692988665
6	2.69748891014	0.964013454723	1.02015492144	5.78129266588	1.56907675509	4.93814772672	0.396717916731	0.192169765758	0.457211754085	0.0441888227698	-0.591893171273	0.527067129213	-0.514080332995	-0.936956856998	0.135864041383	0.360101520264	0.12340296619	0.0321129113594	0.512839356497	-0.163052504072	0.345362312139	4.88041175036	13.9783572309	5.83266576875
7	2.72806481503	-0.425467104448	-0.780197165552	2.28968185845	0.26040946341	3.77529844018	0.00268975142236	-0.0423338662928	0.132581760366	-0.114137279953	-0.256426673184	0.215762799406	-0.209768006769	-0.92812707434	0.203864590764	0.254180231361	0.0882583577957	-0.0102977907225	0.616453520214	-0.0743723510577	0.355178106295	-0.881643372733	10.0570392917	-1.80454756429
8	2.42357886194	0.318690998965	-0.145022819784	2.53080780616	0.316379246966	2.98138388423	0.0772483966062	-0.112613085906	-0.070792354056	0.0326246690494	-0.198084493621	0.28339704594	0.339258551346	-0.565583102088	0.0942100156562	0.297482267156	-0.0690693436548	0.0254130415281	0.321085114306	-0.0362785341843	0.257126518216	7.21033330975	-7.51448345954	-6.59915756548
9	4.52685483163	1.30646316322	0.852461360781	1.61488424526	0.292936504792	4.96426390502	0.0882633113105	0.649873324731	-1.00948418468	-0.409183120125	0.38585450447	-0.0657810020906	0.3026302513	0.173301028714	-0.385067410202	0.514947087759	-0.0254327152726	0.0245664367336	0.260059317447	-0.112186405275	0.266719947118	-42.0417462325	4.45929001924	-77.9325709091
10	1.67225997005	1.142077001	0.758481366945	0.776565247914	0.659678632691	4.58815031698	-0.0385132019232	0.181044289975	-0.804206089618	0.640541737114	0.0625053985385	0.0806997044203	1.32187345939	0.543999417149	-0.124425805284	0.70958157377	0.189276205955	-0.0306095846169	0.195985306148	0.0319750227661	0.507682361874	-33.171097409	2.31883655422	-66.4337902924
11	2.64646037616	1.01068973419	-1.07288737792	1.9444300592	1.49601836499	3.26627405308	0.11533820073	0.173553108185	-0.0511571899141	-0.326414196962	0.0500732282588	-0.152987492816	-0.210954105634	-0.4245473474	-0.112417581418	0.282068132369	-0.0130732793607	-0.0157817556992	0.134144513672	0.0685024402207	0.294049730757	-37.4506623695	14.1778890835	-68.6107921898
12	4.05459456589	-2.51142523701	-3.55134389852	7.83708312943	1.55505886332	4.92408861829	-0.139230579671	0.608131741117	-0.118931253346	0.704731529394	0.302640662891	0.518043854437	0.224017000355	-0.497811385265	-0.138874452142	0.314497308534	-0.128791498682	-0.0991980364446	0.301158502793	0.00454942023966	0.248880260722	-43.4071949442	11.2886732345	-66.2629988346
13	5.30018635575	0.92492927369	-0.163396624797	1.36051503535	1.38979268438	1.61315947053	0.303812508602	-0.00774920773693	-0.488315903588	-0.15592379501	-0.0483292185204	-0.118203843079	0.221315891452	0.17645839867	-0.257646021096	0.368423882622	-0.0190145687348	0.010640333522	0.208147649344	0.0939196085421	0.267951530122	-37.9977859536	10.2608831173	-73.2715518386
14	2.87420494577	0.884357522939	-1.82835047018	1.74681282341	0.337739230601	2.01631346711	0.033110527447	0.291729680054	0.782930097143	-0.482619332876	-0.256695873203	0.193967202702	-0.456374424331	-0.0963694589903	-0.156271721367	0.287858400553	-0.0799277819676	0.052076424962	0.374475481666	0.326090018847	0.475747521471	-31.6568855057	23.1901980231	-81.4601557887
15	0.675215126525	-0.0161629217059	-2.04501355986	1.56049755225	2.34440725157	9.44801695468	0.276999269366	0.096480557194	0.69182296762	-0.411036757384	-0.0102385352237	-0.0719549812175	-1.47794209643	0.212356208688	-0.248475578854	0.18583378286	-0.0159546181341	-0.0366789855559	0.274256374972	0.0676610202679	0.606687982476	-26.6586449923	29.0566394987	-66.9864304461
16	5.27810614514	-1.52485405607	0.75695102374	0.933008548433	-0.839154736204	1.96185888162	-0.0488917171312	0.974757191444	-0.248214276576	-0.369740168502	0.42741975213	-0.709619812503	-0.0573761195906	0.42694822235	-0.435496656313	0.274784574009	-0.00449307423825	0.037189401821	0.250266226271	-0.0706822384407	0.63474852531	-20.6421458723	18.0462841571	-73.9095921238
17	2.37380096406	0.937992742316	0.167334903575	2.50075370327	-0.158083246342	2.05919612704	-0.340926441321	0.573858808224	0.420297352515	-0.382301005814	0.267747123125	-0.324294177567	0.171559071696	0.198872137605	0.0448213370391	0.326759673724	-0.0513330642677	0.0722106598753	0.290823727967	0.0885371618168	0.62575655289	-23.6786154028	24.6334864685	-74.4118811896
18	3.08307962107	-0.838789053413	-0.728816653429	4.14467390235	-0.374429525023	5.83803230035	0.124126948263	-0.136627775997	0.304331932601	0.115601270903	0.189841280251	-0.24116563833	-0.330116232597	0.0512821162624	-0.283610501019	0.203582368744	0.0318412760815	0.0711045061769	0.169777554081	-0.00999208635683	0.327849529801	14.9031808024	13.8424030951	-42.1678218371
19	3.88942637226	-1.06672751792	1.69481546302	3.07846220996	-1.38616453327	4.97875818646	-0.181693171289	-0.0554885278775	0.370246969904	0.214373071883	0.149621299333	0.232475041327	-0.0946211881539	-0.542274301632	-0.0078462582129	0.207260765253	0.0120775436069	0.0431157328452	0.248207541468	0.0202542288379	0.263089896501	2.79285785437	11.0277553985	-43.6738800089
20	1.88031483005	0.108324843271	-0.831473159091	1.10148023111	0.030702063526	3.11289084248	-0.00528377430328	0.330739479185	0.514814310176	-0.0295778319286	0.190383125548	0.137955148551	-0.256942041166	-0.349005195385	-0.119202005034	0.294376415815	0.0261215845347	-0.0113681015171	0.254161640249	0.143579114952	0.438785498487	9.66747561584	19.9247011442	-59.7651387144
21	1.02880253624	-1.46038718999	1.00240989881	7.87530034359	0.0572881491637	4.21364634608	0.196302761761	0.167341337237	-0.338035110608	-0.330053250132	0.0257717774148	0.405804660807	0.335596966979	0.171816182984	-0.221908086493	0.209889057483	0.0867592862506	-0.0976857239914	0.481823217514	-0.0548806549238	0.342583402394	4.10985116613	54.0143556178	0.928653960991
22	2.31418437208	-0.561548641931	0.365170710907	2.25237190901	0.0402890378565	2.66742698184	0.0957377111409	0.0793984098148	-0.285325802383	0.364282532462	0.0841746040644	-0.48297936912	0.0638022326483	0.602732448572	-0.150125768727	0.348725365736	0.0911239250952	-0.109716639463	0.624352123328	-0.0502755652229	0.331629814245	13.2027859121	59.0055932143	5.77447179686
23	1.21897245079	0.0931862287124	0.419261577728	1.86796287004	0.833027022446	2.9107595913	0.230839315226	0.591321830466	-0.955877479512	0.0163017464293	0.0171628125394	-0.365264093444	0.701139813243	1.04084461067	-0.239145438922	0.46612017912	0.266680003425	-0.155784439203	0.897897691691	-0.219643484824	0.626404732328	13.6263058369	45.3701269058	-9.76108413677
24	1.14983967626	-0.682427494149	0.352632597298	0.660893593398	-0.149462175276	3.3143639042	0.106940526137	1.10273755903	0.00968369540225	-0.147683857971	-0.0020557837997	-0.221460015254	0.196806025816	1.12088902718	-0.0457754967047	0.383848228138	0.0508110293498	-0.0521888222994	1.19713169711	-0.106162441766	0.373369625523	7.87250854702	57.1889876517	-22.9702148144
25	3.77714562964	-0.188395459264	-4.6302310411	1.93039933787	-0.111354506769	5.73420613006	-0.558242641875	0.923973883268	0.90890592398	-0.245935662973	0.338636608143	0.271318862076	0.0601104255488	0.200964492205	0.154220572179	0.477713192226	-0.0781264929646	-0.166321269361	0.671517771291	-0.0178834485339	0.461731127602	-12.0005724441	68.3300706995	-33.1898209616
26	4.05771537908	2.73045481806	-0.0688904961071	3.78809206055	-1.60896458699	6.75592150079	0.332744255665	0.551748279178	0.476974555233	-0.306686685405	-0.177826937748	0.339650993489	-0.213864915349	-0.0835365659463	-0.0665855564394	0.337465048187	0.0793551649824	-0.0959522911108	0.364589617983	0.00894326687305	0.271505798275	-18.5848988538	62.0996037451	-25.8931302065
27	4.22411064924	2.51786766264	-2.60057252413	5.7658067353	3.14568243808	6.86630908927	-0.128373373972	0.0733077154267	0.245724102472	-0.175205140564	0.286939412499	0.313724998857	0.697264407507	0.842729037233	-0.0786321905199	0.436812164606	0.147070270776	-0.122503339045	0.503999596729	-0.0424132405226	0.236027851125	-13.0583710143	55.7653175635	-18.5359063761
28	9.42554691173	-5.64732636446	2.33787359735	4.0433343988	-2.80155746663	5.16953536835	0.0722382119104	-0.241104338875	-0.244908776775	0.369221457098	0.391699675264	0.269590317086	-0.522218868274	0.937512160107	-0.405176125536	0.436999764935	-0.0765851120077	0.0331027525105	0.49666838628	-0.107533876907	0.292161237847	-10.9674062316	64.3727960887	-22.3360615718
29	3.33193845777	0.502114356037	-0.315084947555	2.13363316146	-0.0579937617948	2.25316499569	0.229337361117	0.389081678283	-0.124281176492	0.0142623279712	-0.0744350280302	0.0701402813622	0.246210434596	0.190311413023	-0.119151617627	0.297964348325	0.0515343026087	-0.135214244778	0.45686207462	-0.0927433190673	0.259823851574	-19.1423784457	56.0439517659	-34.1284742867
30	3.48826182906	-1.99771574604	1.49934591176	4.04138051406	-5.34658220416	8.69610033077	0.611931454834	-0.0307284807896	-0.81823476427	-0.830451866096	0.181298114192	-0.755076241719	1.96905138156	-0.287491054854	-0.734966917039	0.453922194242	0.15661474955	-0.0462337754011	0.448552427956	-0.0449217473718	0.483732336285	-26.7976596965	42.7362936826	-24.9914196201
31	1.60501095657	-0.0734480471301	-1.48520420909	1.76546406849	-1.50886425074	4.21952544914	0.0140813941689	0.534329149383	-0.0524475676978	-0.356761194862	0.0792789209749	0.474069811949	0.258699688348	-0.201383034104	-0.120304951749	0.432834456045	-0.0503747298371	-0.10593311984	0.424280632118	-0.0314019182128	0.402989256892	-33.2686896662	50.2616227267	-30.1356895806
32	5.61317871104	1.51068448607	4.94310374492	0.94725236723	0.155660208416	6.84966522663	-0.352736297558	0.318813107462	0.13318249201	-0.387699170012	0.20404417746	0.352244520551	-0.286150545298	0.118539017595	0.146728824397	0.52438554683	0.054935907718	-0.0649319663955	0.328237102359	-0.0628420760532	0.317235066506	-28.2823118533	49.6870429575	-33.6458698353
33	6.94616217208	3.16561455115	-2.47420399736	3.53250216822	-0.988580979208	0.889404790409	-0.180302690101	-1.07034640968	-0.596834071307	-0.0169596853895	-0.0570221460021	-0.099957148317	0.426789809442	-0.223255455466	0.155605932636	0.676837166655	-0.0282177297916	-0.109207585259	0.424362968031	0.0150155465447	0.490541600635	-44.6493720678	-24.7287631591	6.03649108635
34	5.67538517181	-0.133722587169	0.191982583957	2.68753768084	-1.89185678861	2.89841479946	0.550648022218	-1.23822850285	-0.470183206452	1.07832049757	-0.449185606997	-0.535549323335	0.189091956896	0.55698513038	-0.151808473776	0.886619854718	0.0664249408787	-0.0737034487167	0.636576591186	-0.0731954054066	0.231194196988	-35.6836175713	-13.6177509544	9.4332606464
35	5.52264324128	0.943758511955	-1.64536003013	5.37899720151	-0.376427452465	3.821065178	0.252531653464	-0.212567598326	-0.591847641142	0.186512685302	-0.302579176929	-0.180110380704	1.10136957188	0.395360358902	0.044734440661	0.43192570578	0.0909801614649	-0.00487431699563	0.333028012508	-0.0510258337153	0.274421262261	-39.8298907184	-18.3122170295	-4.09544520468
36	5.09820854059	1.41896679848	-1.42025010183	5.94462744822	-0.775805405374	3.02986829731	0.438498036915	-0.208931116426	0.220908795333	0.659360973734	-0.300250287974	0.0748544255638	0.0643827679336	0.167734676015	-0.246816678805	0.34257830607	-0.0109575297485	0.0201276327326	0.370582539648	-0.001234874084	0.290135540907	-44.5703622755	-10.8916945058	2.0549114177
37	6.60476949212	2.22778192742	-0.63595876148	4.1911796109	-1.5237610637	2.29728677724	-0.0415034397057	0.0196242115812	-0.769582182708	-0.260953533324	-0.0327867042946	-0.152312124177	0.654549480473	0.274332625874	0.0851851146143	0.545506209537	0.14193512234	-0.0298785288175	0.367608507394	-0.0280796838513	0.339323606442	-40.6204803308	-21.3289637807	-1.60437857712
38	0.161687885963	0.104478111309	-0.350750341258	0.364727205417	0.0591231343333	1.05352778051	0.140893539396	0.222693334694	0.128167862338	-0.156200150188	0.385461882456	-0.0646029332142	-0.444785191691	0.415184362506	-0.0718723394786	0.99977142847	0.509903211198	0.479254858635	0.569721774972	-0.147792621669	0.540892948951	-25.1469232642	-25.5990491823	-20.8770780211
39	0.937058098372	-1.86910790987	0.18599918999	7.71982939729	0.564821264543	0.250058073183	0.353171901125	0.880265002026	0.237241982207	-1.3347764751	-0.61985878922	-0.378476911662	-0.074659173843	0.338956360916	0.11633990103	0.397132575875	0.0541235250882	0.000252169353819	0.97109758076	-0.0302078969513	0.231186022317	-30.0277748844	-10.3077552883	-17.2136612568
40	2.58170846095	-0.853519004453	-0.330393765914	7.05707880407	0.833705662128	0.112151544096	-0.263985705474	-0.27706995021	-0.142640360375	0.322667182066	-0.0317890568551	-0.676098190958	0.247395910968	-0.410979928983	0.157109472565	0.470071787442	0.100739667444	-0.0151939722853	0.495923922018	-0.0406445841712	0.29944608276	-27.1746055614	-21.086081669	-6.94629540126
41	3.68782426978	-1.52296820081	-3.10768425659	8.78886757568	1.98161832027	2.6784214867	-0.0928515325805	0.0737150083466	-0.0923226108586	-0.360506862464	-0.146972417314	-0.0769151232681	0.535694296775	0.03384533808	0.169013205829	0.404498036971	0.09821509272	-0.184424585359	0.797720171201	-0.0829134192418	0.458732284393	-17.757877819	-14.6457376589	-8.62605123138
42	2.81314298403	-2.02583078193	2.27977463824	6.73939994622	-4.83211201048	6.47696214783	0.209430254208	0.931206484266	-0.251036159122	-0.88214732394	-0.638252963277	-0.319073291947	0.811923283429	0.14320182006	0.390305393188	0.7368357093	0.15101076447	0.113084513299	0.584941512783	-0.0814122662233	0.307737878997	-22.8324844899	-13.7006263118	-18.0156826899
43	8.35092629857	-5.73304219116	-3.08393578945	4.95563133708	2.07632451611	1.49278423007	-0.786909601553	0.268001209845	0.0327353684689	0.633348744012	0.0236913939732	-0.506721778798	0.90915846325	0.0355252888798	0.377756337053	0.66455950943	0.232381473739	0.0866383422968	0.726177126806	-0.0500404830902	0.446951748959	-24.4209416606	-22.8121405477	-12.3182368287
44	8.01285512933	-5.4278849517	-2.91852581051	4.01635306093	1.67645069519	2.11842559155	-0.208378651425	0.273085098022	-0.325735509406	0.0904852434934	-0.109669729647	-0.0241774856111	0.769935706095	0.0882062609216	0.509352341302	0.493638433038	-0.00700212198444	0.034787109948	0.367430922025	0.0111945351927	0.242307144923	-33.3791016468	-17.1232575481	-12.2006701658
45	1.89382416828	1.09201104829	-1.37245311619	3.10609325548	1.32786164	2.77870384617	-0.0752647252414	0.952262588517	-0.432416170577	-0.604559558246	-0.177361460027	0.412619357936	-0.0347792332232	-0.359276404859	0.169040796328	0.432243296568	0.0299017581572	-0.0802528759101	0.325188276133	-0.130508316311	0.306801446556	22.8537502829	-14.1398481859	-54.9767924088
46	4.15194638081	0.359808149258	-1.18950085435	4.80055870635	1.07393126437	1.61625232651	0.0728024710661	0.528166233004	-0.393918554624	-0.300511172855	-0.217753437417	0.112805941296	0.1812977389	-0.154693258963	0.0879679608397	0.238637319225	0.0010176987583	-0.0274676742186	0.184785578315	-0.0481235604023	0.234643963068	24.5199626102	-12.8034936797	-46.5170995826
47	2.06738552671	-0.623639579261	2.06620089828	4.21502727648	-0.514216567493	2.02137522726	0.0851557064178	0.0173428856499	-0.696982053586	0.34560868013	0.389181705634	0.2860727203	-0.0186364839273	-0.449569238161	1.06117241189	0.255085998576	-0.407262822874	-0.0573484195007	0.182924618461	-0.272167581123	0.543174731547	23.4028620941	-21.5471560318	-34.1430229078
48	1.49300633358	1.04574972412	-1.28988047719	0.963097912902	-1.51881300766	2.64218682282	-0.188073328399	-0.319482975576	-0.834443028832	0.531429832355	0.0846288554144	0.715884218985	0.611998024866	-0.0722613852761	0.00365602833698	0.470481398223	-0.117280375243	0.119921365058	0.146448074466	0.0977907995497	0.793245829364	5.68386913221	-23.0570833835	-27.7257477553
49	0.813664956187	-0.813648047929	-1.38378823015	4.77064932177	2.05645704284	5.06726273855	-0.265399554898	-0.256650136593	-0.342473167064	0.49493699969	-0.550147405699	0.240016664231	0.754593157593	0.305339928731	0.472691432701	0.223478172216	-0.00480206792608	-0.0872617484656	0.250683915643	0.0319178658425	0.449296405061	12.8707373196	-9.54518536509	-33.3993758505
50	4.68736612314	0.504554129349	0.964414713658	4.66974202469	0.749637885403	2.63097083354	-0.388050380742	0.436607877378	-0.733695271329	-0.393045676262	0.283423539464	-0.19520343597	0.0854259266861	-0.00990954272457	0.114724388777	0.271398836796	-0.0939814161232	-0.0639167897539	0.37134301251	-0.0858796717157	0.646358358303	4.87303036182	-16.285902974	-40.7544389716
51	3.82815298815	0.159977282839	0.285203658113	5.60959291992	1.21855053311	4.1604361694	0.276431782517	-0.121322579191	-0.468880132633	0.0474308544766	-0.465444375966	1.29119016322	0.185370858931	-0.498836636557	0.0701123704656	0.342236492855	-0.101835791058	0.111842353395	0.465744473637	0.00858596377768	0.646728525315	3.50229302046	-18.4098374603	-31.9051320933
52	0.0550260212539	-0.160438596618	-0.297721944615	1.06331246395	0.285817894384	3.70200222359	-0.162264751886	-0.558983904175	-0.986896212387	-0.352531510846	-0.191324440025	0.0405090331878	0.485141577435	-0.365465216357	0.209530347235	0.228690570624	-0.0763672456132	0.0360330736928	0.329021918915	0.114916449611	0.717985611024	14.3159474271	-16.9097473429	-34.7116098074

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'B' and (resid 1 through 68 )	B	A	1 - 68	1 - 68
2	2	chain 'B' and (resid 69 through 178 )	B	A	69 - 178	69 - 178
3	3	chain 'B' and (resid 179 through 279 )	B	A	179 - 279	179 - 279
4	4	chain 'D' and (resid 1 through 28 )	D	B	1 - 28	1 - 28
5	5	chain 'D' and (resid 29 through 42 )	D	B	29 - 42	29 - 42
6	6	chain 'D' and (resid 43 through 68 )	D	B	43 - 68	43 - 68
7	7	chain 'D' and (resid 69 through 132 )	D	B	69 - 132	69 - 132
8	8	chain 'D' and (resid 133 through 279 )	D	B	133 - 279	133 - 279
9	9	chain 'G' and (resid 1 through 16 )	G	C	1 - 16	1 - 16
10	10	chain 'G' and (resid 17 through 32 )	G	C	17 - 32	17 - 32
11	11	chain 'G' and (resid 33 through 58 )	G	C	33 - 58	33 - 58
12	12	chain 'G' and (resid 59 through 73 )	G	C	59 - 73	59 - 73
13	13	chain 'G' and (resid 74 through 104 )	G	C	74 - 104	74 - 104
14	14	chain 'G' and (resid 105 through 153 )	G	C	105 - 153	105 - 126
15	15	chain 'G' and (resid 154 through 168 )	G	C	154 - 168	127 - 141
16	16	chain 'G' and (resid 169 through 197 )	G	C	169 - 197	142 - 170
17	17	chain 'G' and (resid 198 through 242 )	G	C	198 - 242	171 - 215
18	18	chain 'A' and (resid 1 through 42 )	A	D	1 - 42	1 - 42
19	19	chain 'A' and (resid 43 through 113 )	A	D	43 - 113	43 - 113
20	20	chain 'A' and (resid 114 through 279 )	A	D	114 - 279	114 - 279
21	21	chain 'C' and (resid 1 through 42 )	C	E	1 - 42	1 - 42
22	22	chain 'C' and (resid 43 through 84 )	C	E	43 - 84	43 - 84
23	23	chain 'C' and (resid 85 through 185 )	C	E	85 - 185	85 - 185
24	24	chain 'C' and (resid 186 through 279 )	C	E	186 - 279	186 - 279
25	25	chain 'E' and (resid 1 through 16 )	E	J	1 - 16	1 - 16
26	26	chain 'E' and (resid 17 through 50 )	E	J	17 - 50	17 - 50
27	27	chain 'E' and (resid 51 through 62 )	E	J	51 - 62	51 - 62
28	28	chain 'E' and (resid 63 through 79 )	E	J	63 - 79	63 - 79
29	29	chain 'E' and (resid 80 through 153 )	E	J	80 - 153	80 - 126
30	30	chain 'E' and (resid 154 through 168 )	E	J	154 - 168	127 - 141
31	31	chain 'E' and (resid 169 through 211 )	E	J	169 - 211	142 - 184
32	32	chain 'E' and (resid 212 through 242 )	E	J	212 - 242	185 - 215
33	33	chain 'F' and (resid 1 through 16 )	F	K	1 - 16	1 - 16
34	34	chain 'F' and (resid 17 through 32 )	F	K	17 - 32	17 - 32
35	35	chain 'F' and (resid 33 through 50 )	F	K	33 - 50	33 - 50
36	36	chain 'F' and (resid 51 through 79 )	F	K	51 - 79	51 - 79
37	37	chain 'F' and (resid 80 through 140 )	F	K	80 - 140	80 - 112
38	38	chain 'F' and (resid 141 through 153 )	F	K	141 - 153	113 - 125
39	39	chain 'F' and (resid 154 through 168 )	F	K	154 - 168	126 - 140
40	40	chain 'F' and (resid 169 through 184 )	F	K	169 - 184	141 - 156
41	41	chain 'F' and (resid 185 through 197 )	F	K	185 - 197	157 - 169
42	42	chain 'F' and (resid 198 through 211 )	F	K	198 - 211	170 - 183
43	43	chain 'F' and (resid 212 through 228 )	F	K	212 - 228	184 - 200
44	44	chain 'F' and (resid 229 through 242 )	F	K	229 - 242	201 - 214
45	45	chain 'H' and (resid 1 through 32 )	H	L	1 - 32	1 - 32
46	46	chain 'H' and (resid 33 through 107 )	H	L	33 - 107	33 - 107
47	47	chain 'H' and (resid 108 through 145 )	H	L	108 - 145	108 - 118
48	48	chain 'H' and (resid 146 through 159 )	H	L	146 - 159	119 - 132
49	49	chain 'H' and (resid 160 through 174 )	H	L	160 - 174	133 - 147
50	50	chain 'H' and (resid 175 through 197 )	H	L	175 - 197	148 - 170
51	51	chain 'H' and (resid 198 through 220 )	H	L	198 - 220	171 - 193
52	52	chain 'H' and (resid 221 through 244 )	H	L	221 - 244	194 - 217

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