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Yorodumi

- PDB-7m1h: Crystal structure of LC/A-JPU-C10-JPU-D12-JPU-B8-JPU-G3-ciA-F12-c... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7m1h

Title

Crystal structure of LC/A-JPU-C10-JPU-D12-JPU-B8-JPU-G3-ciA-F12-ciA-D12

Components

Botulinum neurotoxin A light chain
JPU-B8
JPU-C10
JPU-D12
JPU-G3
ciA-D12
ciA-F12

Keywords

ANTITOXIN / VHH /

protease domain /

TOXIN

Function / homology

Function and homology information

Toxicity of botulinum toxin type A (botA) / ganglioside GT1b binding /

bontoxilysin / host cell presynaptic membrane / host cell cytoplasmic vesicle / host cell cytosol / protein transmembrane transporter activity /

metalloendopeptidase activity /

toxin activity / host cell plasma membrane ...
Similarity search - Function

Biological species

Clostridium botulinum (bacteria)

Vicugna pacos (alpaca)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.78 Å

Authors

Lam, K. / Jin, R.

Funding support

United States, 1items

Citation

Journal: Plos Pathog. / Year: 2022
Title: Probing the structure and function of the protease domain of botulinum neurotoxins using single-domain antibodies.
Authors: Lam, K.H. / Tremblay, J.M. / Perry, K. / Ichtchenko, K. / Shoemaker, C.B. / Jin, R.

History

Deposition	Mar 13, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 22, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jan 19, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.year
Revision 1.2	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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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	7m1h.cif.gz	557.2 KB	Display	PDBx/mmCIF format
PDB format	pdb7m1h.ent.gz	383.4 KB	Display	PDB format
PDBx/mmJSON format	7m1h.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/m1/7m1h ftp://data.pdbj.org/pub/pdb/validation_reports/m1/7m1h	HTTPS FTP

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Related structure data

Related structure data	7l6vC 7lzpC 7na9C 7t5fC 3v0aS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4xpd-d 7dss-d 6o07-d 6ts8-1 5dku-d 2wp0-1 4y49-2 4y49-3 Search similar-shape structures by Omokage search (details) 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	#256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #21 - Sep 2001 Antibodies similarity (1) #167 - Nov 2013 SNARE Proteins similarity (1)

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Assembly

Deposited unit

A: Botulinum neurotoxin A light chain

B: JPU-D12

C: ciA-F12

D: ciA-D12

E: JPU-G3

F: JPU-C10

G: JPU-B8

hetero molecules

134 kDa, 7 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	77.590, 93.983, 231.748
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁
Space group name Hall	P22ab(z,x,y)
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y+1/2,-z+1/2 #4: -x,-y+1/2,z+1/2

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Components

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Protein , 1 types, 1 molecules A

#1: Protein	Botulinum neurotoxin A light chain / LC Mass: 50894.594 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium botulinum (bacteria) / Gene: botA, atx, bonT / Production host: Escherichia coli (E. coli) / References: UniProt: P0DPI0, bontoxilysin

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Antibody , 6 types, 6 molecules BCDEFG

#2: Antibody	JPU-D12 Mass: 13747.205 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)
#3: Antibody	ciA-F12 Mass: 14109.458 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)
#4: Antibody	ciA-D12 Mass: 14404.154 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)
#5: Antibody	JPU-G3 Mass: 13698.115 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)
#6: Antibody	JPU-C10 Mass: 13810.316 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)
#7: Antibody	JPU-B8 Mass: 13329.812 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)

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Non-polymers , 2 types, 51 molecules

#8: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Zn
#9: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 50 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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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: 3.15 Å³/Da / Density % sol: 60.99 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: 2.4 M sodium malonate, 0.1 M Bis-Tris pH 7.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.9792 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 2, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 2.78→115.87 Å / Num. obs: 43577 / % possible obs: 99.6 % / Redundancy: 6.7 % / B_iso Wilson estimate: 67.44 Å² / CC_1/2: 0.996 / R_pim(I) all: 0.082 / Net I/σ(I): 11.1
Reflection shell	Resolution: 2.78→2.88 Å / Mean I/σ(I) obs: 1.1 / Num. unique obs: 4390 / CC_1/2: 0.527 / R_pim(I) all: 0.834

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Processing

Software

Name	Version	Classification
PHASER	1.14_3260	phasing
PHENIX	1.14_3260	refinement
XDS		data reduction
Aimless		data scaling
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3V0A

3v0a

Resolution: 2.78→115.87 Å / SU ML: 0.4099 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.7764 / Stereochemistry target values: CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2488	2167	4.98 %
R_work	0.2168	41331	-
obs	0.2184	43498	99.48 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 77.15 Å²

Refinement step

Cycle: LAST / Resolution: 2.78→115.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8867	0	1	50	8918

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0018	9065
X-RAY DIFFRACTION	f_angle_d	0.4618	12286
X-RAY DIFFRACTION	f_chiral_restr	0.041	1326
X-RAY DIFFRACTION	f_plane_restr	0.0029	1591
X-RAY DIFFRACTION	f_dihedral_angle_d	10.536	5297

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 (%)
2.78-2.84	0.3744	132	0.3672	2604	X-RAY DIFFRACTION	96.13
2.84-2.91	0.3534	138	0.3292	2738	X-RAY DIFFRACTION	99.93
2.91-2.99	0.3491	132	0.3069	2723	X-RAY DIFFRACTION	99.86
2.99-3.08	0.3323	162	0.303	2716	X-RAY DIFFRACTION	100
3.08-3.18	0.3541	107	0.3091	2765	X-RAY DIFFRACTION	99.83
3.18-3.29	0.3463	136	0.2903	2743	X-RAY DIFFRACTION	99.93
3.29-3.42	0.3383	148	0.2564	2732	X-RAY DIFFRACTION	99.59
3.42-3.58	0.2854	141	0.2357	2748	X-RAY DIFFRACTION	99.76
3.58-3.77	0.2506	144	0.22	2742	X-RAY DIFFRACTION	99.9
3.77-4	0.2269	158	0.1972	2733	X-RAY DIFFRACTION	99.97
4-4.31	0.2196	158	0.1852	2782	X-RAY DIFFRACTION	99.97
4.31-4.75	0.1878	138	0.1582	2740	X-RAY DIFFRACTION	98.8
4.75-5.43	0.1884	152	0.1701	2790	X-RAY DIFFRACTION	99.93
5.43-6.85	0.2421	173	0.2008	2798	X-RAY DIFFRACTION	99.33

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	3.24745136203	-1.80464975222	-1.38826805092	1.59171717998	-0.381647279438	2.44868535054	-0.0958491798689	0.0475703988782	-0.0541933118315	-0.155778971979	-0.208974144866	0.271465116215	-0.115732209377	0.090894739576	-0.000804594118897	0.526439399299	-0.0142975124628	-0.0426032441992	0.571477524242	0.00144823497706	0.567125059078	31.8655950048	26.2063588624	269.163503967
2	2.72968771946	-0.510154600562	0.790720802572	1.44299198441	-0.362956734054	1.67096852033	0.0624180339683	0.10470408294	-0.0666362930028	-0.0114440559248	0.016873572962	-0.0859883886574	-0.090919840351	0.398540018522	-1.99298539477E-5	0.473160344724	-0.0118379321477	0.0216651597121	0.391477204213	0.00828132285938	0.479549209832	27.1765201517	31.4940903547	256.049611469
3	1.32984977169	1.12765207595	-0.742470082468	1.12808557874	-0.628093979258	2.58494368662	-0.144778355512	-0.453685715554	-0.327938314425	0.378669079531	0.215470029171	0.194047645868	0.310173898564	-0.220155592229	-6.62229311562E-5	0.539676350802	0.0121399177297	0.0168945886928	0.699402671586	0.0826396849695	0.623238957604	14.9676886075	19.8629504524	272.975090167
4	2.09812803042	-0.322807165597	0.0112998955483	0.602774281174	0.0698871713393	1.91061183858	-0.0516513440724	-0.0936301337734	-0.319488024148	0.192323789452	0.0687417746469	0.0304248144504	0.237820310595	-0.101850386431	0.000101904786381	0.528614801204	-0.0587820381883	0.0399797289559	0.44733832933	-0.0389834991778	0.532217599263	20.4960772178	22.1152231078	262.928275425
5	1.28024814321	0.493138523331	-0.448782252442	1.81498779429	-1.3160737279	3.4059204613	-0.132129907008	-0.12875829542	2.68845781038E-5	-0.085394974996	0.133541086661	0.398897047572	0.00723258564295	-0.63358153181	0.000112300423029	0.461339949654	0.04089821873	0.0302920729303	0.569645586997	-0.0205686309056	0.574261121896	4.34767295336	32.2147041277	256.160895581
6	0.634304837668	-0.416181468452	0.496194290364	1.08676972948	-0.512031947899	1.64697052159	-0.139497342248	-0.251101603423	-0.13066987789	0.173197865348	0.256916388371	0.0888315454899	-0.117673348663	-0.472936803437	9.71435848697E-5	0.507123383037	0.0452329360553	0.0393720440073	0.585200449263	-0.0138169603197	0.496378626488	10.5541423085	33.4115809306	269.557740903
7	1.20166518064	-0.157011214849	-0.737746095028	0.420011224917	0.218485128964	1.17232470053	-0.336990141204	-0.04186734764	0.272506406823	-0.325746219632	0.208839587257	-0.132518477292	-0.767135362546	0.140536238684	-0.000525442698819	0.696211161602	0.0278243727768	-0.0441053864227	0.438579478551	0.0856005388723	0.52599891604	17.1059054269	47.9462698441	244.645121473
8	0.729020970122	-0.278685226131	0.403564823706	1.10422217602	0.224071685084	0.347217229885	0.215902964362	-1.47397641735	0.171643949528	0.954715465856	-0.64777978167	0.315791573022	-1.43262268706	1.0423521218	-0.00078171529661	1.08076644472	-0.007552681966	0.0962753436055	1.01503151265	-0.0942621677885	0.877836719353	20.2905227889	30.067671283	306.239166173
9	0.264645608921	0.0269085340584	0.158809928664	0.423693393602	-0.0563390618663	0.12596360399	-0.0361842118641	-0.14853705554	0.976732623254	0.101665371267	-0.243616262248	-0.557770631466	-1.63834949414	0.324483697871	0.0394714356564	1.07575190279	0.167532554166	0.143432340673	0.723775626849	0.151771995823	0.769484201983	19.6483928262	32.9182423082	296.130930854
10	0.999690143019	0.18326765581	0.0924518550816	0.846986879704	0.827656763217	0.842768083583	-0.631928950458	-0.537827384729	0.257523815138	0.0234135245155	-0.158649632565	-0.60331658257	-0.242371568585	-0.280316502904	-0.000765267027856	0.781671767673	0.187543863474	0.0714495601755	0.751685528545	0.183027438931	0.602103331073	17.4808335581	25.0797887165	293.458532367
11	0.190280036812	0.387703189492	0.284561887616	1.22105653101	0.992069164289	0.7745236712	0.664618466212	0.0684996296029	-0.767081040291	0.0264523911052	-0.0295696300257	0.0567133405137	0.722335170885	-0.310607455934	-0.000833771877083	0.849415162416	0.226822232974	-0.00654255494943	1.13979474608	0.11546643088	0.738794703717	14.0010165855	20.1146718695	298.214008322
12	0.216890832159	-0.287132749214	-0.373664162881	0.559784880931	0.611483307844	0.661942389079	0.15822048862	-1.39611399006	-0.000396933772066	-0.805795459852	0.0253517099829	0.387598942252	0.439577949544	-1.43914734288	0.000966605173889	0.870864531369	-0.0317711636558	0.03751687327	1.23503399095	0.231243612337	0.815057349308	8.53145047458	25.1296253617	301.325537769
13	1.48402333059	-0.677365777533	0.231146815378	1.05454893626	1.13572680781	2.80301383445	-0.0167185568478	-0.388499497015	0.152634199605	0.107316186029	0.191429544497	-0.401969871516	-0.0819456604005	-0.0108544046559	7.18807210748E-5	0.816511090379	0.101639833335	0.093170686012	0.928570063389	0.138714208459	0.734007760801	17.9979543368	24.0917599332	298.960052378
14	1.9109958657	-0.239904336692	1.63503348223	1.07434022132	0.114877189193	1.51596361355	0.503556297122	0.138777609969	-0.56161912639	0.0939783735438	-0.387045078023	-0.338790521666	-0.0603666824391	0.736244519144	-0.000301743155819	0.721234086134	0.104666303379	0.0156545951675	0.897441562911	0.138908275406	1.01352420089	53.5744964234	8.98183205059	268.384208459
15	1.61436713711	-1.49145380012	-0.323072854149	1.44668408906	-0.0560859463964	2.61540397455	0.158692343673	-0.170456532844	-0.0574481964261	0.151217955779	-0.274694250901	0.0395929868074	-0.175840605497	0.459799746544	-0.000172974783208	0.543786990562	-0.0273312757002	0.0029136102174	0.533011152306	-0.0286241957451	0.705983633678	48.3774829795	17.2656853993	264.199647629
16	1.11974905092	0.207796277814	-0.167808351326	0.271810941953	0.43243492846	0.989361422841	-0.297136315523	0.732941392642	-1.67789964961	0.461222281809	0.250833235758	-0.933276506227	-0.484034843847	-0.193021755891	-0.000930078603881	0.735492459646	0.0854780289792	0.0399861393816	0.77790597879	-0.0830430206771	1.01341928654	48.8234584295	9.10171263899	261.035062534
17	2.14452139906	0.247146250582	0.358772305182	0.71948473017	-0.583243514018	0.891155554333	-0.122072285929	-0.222487759237	-0.0226540192088	-0.0790489002675	0.0755196819577	-0.240470925451	0.0457853097581	0.501714475609	-4.06578262772E-5	0.581032616724	0.00939797983488	-0.0152902952016	0.835169593436	0.0367094252405	0.759501247015	53.8887497807	16.667378935	266.158436792
18	0.111975016135	-0.127268677366	0.148978207368	0.264279591941	-0.141850956361	0.173170714898	0.343940986465	-0.211676709507	1.5558629853	0.859422358266	0.704358179042	0.588432061459	-0.359077827494	-1.04139460325	0.000574842506193	0.749477901936	0.037168630813	0.209844873707	0.987557815565	-0.315798585839	1.13452311673	29.6636387161	67.3501777734	277.421628167
19	0.0269236598124	0.0332529830612	-0.0472653835959	0.0308807842928	-0.0235252621124	0.0233316870505	-0.509176708909	1.552949747	0.327339961289	-0.437961753371	0.688423504415	-0.980065094425	-0.55653351997	0.555610334819	0.000710379081367	1.07855291205	-0.27588102669	0.11331798138	1.20503709914	-0.238410147972	1.53760593075	46.0300409652	75.0937275827	261.557344163
20	0.753556676903	0.434441160356	0.182903820983	1.26091958977	0.455192698912	0.343329861876	-0.116331499934	-0.332724197464	0.60098861629	0.413147882132	-0.140709596071	0.107095292904	-0.0807964832228	0.722400549759	-8.53773972604E-5	0.88989335344	-0.069685636047	-0.075502140931	0.762649326995	-0.174984113915	0.710696370844	36.3970303159	62.7982061625	275.866731499
21	0.475888183576	0.106657429818	0.12226935795	0.800777747624	0.714629770252	0.574686614029	-0.26199453263	-0.283776318913	0.337566618837	-0.0136882626685	0.149266077431	0.0834835781578	0.268268505626	0.40201171851	-0.000270607493552	0.836767461834	0.0339946422629	-0.118996676108	0.825669111613	-0.105509049565	0.677735597783	38.813618952	56.7116517042	268.409975146
22	0.419440218572	-0.00223150855247	0.0627186675611	0.0949577720514	-0.0341514867865	0.0672759482871	-0.655685924311	-0.0568964255617	0.254315462523	0.00242164685812	0.307915612272	-0.259343069079	0.637075372026	1.30962314191	-0.000581295859961	0.892935918784	0.0333567955187	-0.101171762434	0.869221101576	-0.222260555722	0.75157046526	46.2470881135	60.8919344222	268.98642502
23	0.130925840549	0.0700035906344	0.0120880648266	0.27885242782	0.195887056334	0.100727847113	-0.344742910203	-0.219618539804	1.03484518069	0.460016884483	0.701755627379	-0.377013712475	0.809062194198	1.02288941182	0.0196765222509	0.8318925765	0.0217594902774	-0.104563719162	1.10365078336	-0.261450740005	0.663719753734	42.5656382807	65.8836314976	277.895304678
24	0.0347567021837	-0.0542559120612	-0.0393044290967	0.0828955874278	0.0602213164628	0.0407195477866	-0.8806459881	0.579309073124	0.935209435205	-0.704026887249	-0.125456426015	-0.240578365213	0.513834652233	0.31391322455	0.000752681805588	0.913519991734	-0.160269826159	-0.0345315130874	1.42488563158	-0.119122892571	0.859393719867	45.946956434	67.4242292153	258.660681848
25	1.01899685586	0.0395224478084	0.648312413366	0.276169316987	0.248637659278	0.572887068735	0.173996128113	0.0880451120635	-0.103220431256	-0.30590905192	0.0824625428048	0.155108794244	0.206333100831	0.0640509139412	-3.43405514921E-5	0.85429610276	0.0417961379939	-0.149815520365	0.663100948239	-0.13547977496	0.700374379286	31.400180154	54.2851861783	273.189037093
26	0.348091325311	-0.0391525482766	0.181271518851	0.163095561863	-0.115166976529	0.214703154562	-0.10929974245	0.171695381033	1.00547845701	-0.0170743797098	0.261858710552	0.752922922246	-0.16539241517	0.328309740749	0.000783471954113	0.884411933465	-0.0586655461115	-0.116194696737	0.647969873627	-0.107951212159	0.802840395359	31.4516320511	64.0189058008	268.703773658
27	2.04325893636	-0.234533101704	0.125598262042	0.128532917229	0.147342934197	0.303702713544	-0.207825673867	-1.2922893126	-0.379080965097	-0.0628113975091	0.747714732084	1.29809813636	0.452718394299	0.530403303945	0.0451675245953	0.877358182118	0.0136493196455	-0.00569139490975	0.40932081674	-0.0364015797265	1.05519487552	22.3885184507	-0.984667728701	254.41953507
28	0.0434118259241	0.0306373657053	-0.0743651532551	0.0948408560666	-0.0335653915037	0.0441075324155	-0.238512984657	0.328274327175	-0.751026123347	0.331734483167	0.0692845259856	-0.541273546979	0.0237032562497	0.486542074263	-0.000505795697318	1.07467473093	0.246654065906	-0.128216626292	0.763175214176	-0.225350617083	1.03375789622	42.8000049284	-1.22258836915	239.170403031
29	0.782493458085	-0.200928087757	-0.143546947432	1.90485918211	-0.643350000493	2.67435130396	-0.352450931905	-0.159058025754	0.124797864007	-0.235541400866	0.0923704502951	0.287020128467	0.51179357508	-0.103316355068	9.00633305335E-5	0.711652936961	-0.0515429795552	-0.0819418105795	0.47969072436	-0.0987106181686	0.770484302448	24.2808984048	3.86861731608	246.265739843
30	0.236085571036	-0.153739477801	-0.35870754309	1.06985087461	1.1680633604	1.65647300412	-0.578712165367	0.413339358258	1.33481399657	-0.502844464926	0.195636848087	0.357901395002	-1.04580202304	0.0815846387853	-0.000634608910312	0.788518549202	-0.00400687541987	-0.105688502997	0.598921923412	0.0660101752874	0.884048940498	28.5740086479	12.8293340042	243.786248901
31	0.282493019618	-0.368769633056	-0.519076767533	0.397923323806	0.595029124896	0.803800108039	0.595443146863	-0.086006268024	-0.110301533591	-1.03203379579	-0.559903892207	0.140076329189	0.448408498659	0.879105074991	0.000757431617999	1.1116742667	-0.029611656909	-0.0964279876188	0.903731960357	0.104422129965	1.23727287205	28.6028541411	6.45661912641	236.632195067
32	0.110902608476	-0.190324698596	-0.07682090763	0.328455291621	0.138389457024	0.283214389423	0.453330188307	1.15006605501	-0.498899711639	-0.356182206415	0.300780688404	0.277292007849	0.820596547478	0.614195446464	0.000230675201182	0.997619825076	-0.00745567494434	-0.0791513940097	0.731264135555	-0.0266695738286	0.827005519394	23.6192472188	-0.762555955833	240.002444609
33	0.696483765741	0.495975403658	0.925274773141	1.53289723606	0.764801642368	1.21073152607	-0.00901994068893	0.59077865851	0.0425603430881	-0.385806390573	0.225781491039	-0.344211254458	0.0856497660938	0.573285228562	-8.14845043566E-5	0.702602833462	0.0236994644812	0.0632138477954	0.698500651414	-0.0794596238292	0.694822895214	34.6305256632	6.79102378567	244.726710043
34	0.0421763066992	0.0529131679486	0.0221539721613	0.0872698879856	0.0138692119702	0.0606570758574	-0.916598669377	-0.267686469339	-0.352628668349	-0.401451613931	-0.357113974069	0.998110725793	0.784970725716	-0.554869737191	-0.00248511154252	0.789625634438	0.148768423247	-0.0576032014971	0.684693785855	-0.154308055232	0.780443627574	13.6751394862	16.5477721352	253.994567514
35	0.489251655151	0.555165793529	0.359619102328	1.11496855965	0.0354285284975	1.05954286709	-0.289612509104	-1.24241298495	-0.3340869033	-0.00320145015332	0.314543974472	-0.295702215996	0.390633593946	0.721869887817	-0.0014765472321	0.650072022083	0.0591757181798	0.0830432744223	0.682018263803	-0.095123087131	0.84279178675	33.1855207619	3.85659773813	250.529294301
36	0.287381163257	-0.119701371829	0.224433013208	0.895768306909	-0.447373112911	0.322293525881	0.0184102025035	-0.164636419109	-0.20398425996	-0.068564410677	0.234563198459	-0.468901754699	0.668948228926	-0.123736915285	-0.000280962895441	1.14661524555	-0.386480821225	0.0578284892147	0.749087809905	-0.106224415584	0.774075504093	17.2873637332	15.6674315045	217.880333358
37	0.940887257313	0.75846001373	0.387424390561	1.03658955137	1.0428267213	1.2588475272	0.0569754518574	0.375126455068	-0.323102383915	-0.154886636774	-0.141518694629	0.451428750809	0.706300711703	-1.00858389355	-0.000943334442049	0.856623019575	-0.0235642185642	0.0118565516485	0.563573559528	0.0250760411979	0.497350669126	14.1539597715	24.0330402668	227.360738473
38	0.00326832926541	-0.015754818518	-0.0105786315313	0.0677402878309	0.0366178833136	0.0304361648287	0.134928927852	0.443051904607	-0.947248648368	0.431598606166	-0.49176938772	-0.340169584766	-0.14157145148	0.604582006363	-0.00297649915125	1.20581857635	0.16780966444	-0.229825089984	1.34929857426	-0.0858580089311	0.685870515702	28.2821271543	11.5724526747	230.523800794
39	0.143254246105	0.0872017348553	0.0428379910447	0.191325830444	-0.00288053384618	0.243615008267	-0.478449168901	-1.58290638926	-0.383906096584	0.224092550462	0.288236020312	0.269069854292	0.553053949588	-0.266852034709	0.000724858610015	0.706075239853	0.0531698311377	0.0715692499841	0.503658967444	-0.0307050642914	0.731752510163	22.7238820073	25.2396503119	228.379020017
40	0.0676891735211	-0.0299092787533	0.0723069286436	0.0439323885614	-0.0954828903731	0.1779369493	0.339950206684	-0.130209425145	0.99821662033	-0.644727197432	0.30498074913	-0.430810128158	0.551043078788	0.374534645081	-0.000761391070799	0.643716434052	-0.0669029164982	-0.0109946581609	0.737144495238	0.00825141131883	0.613878339217	21.0858315412	32.8423836323	228.149055246
41	0.173006238483	-0.0387400992447	-0.48722473127	1.64936107952	0.290818893835	1.92264132971	-0.507679417796	-0.297413652267	0.69770564177	-0.295681061	0.496499874002	-0.0798389121273	-0.345875259249	-0.233353954656	-0.000141814308358	0.83318379496	0.00674695213512	-0.00139911135793	0.744881290866	-0.0815189461101	0.62200014571	19.3524919262	26.4230536478	221.121341383
42	0.0326687321416	0.17443694358	0.189996315088	1.19607383902	0.969361025099	0.77892997903	-0.176697724738	0.288862946541	-0.0752425812092	0.0502214001209	0.188516648048	-0.211550325241	1.01086761296	-0.29842605319	-9.41029997099E-5	1.00740601958	0.0435523775261	0.065514489967	0.522233574907	-0.0661473208705	0.704498342279	21.4037013017	18.6916337501	225.167326889
43	0.148373184096	-0.00469576570454	0.0744503782035	0.411766700271	-0.308147158541	0.238905883658	-0.0149091141023	0.0626911405667	-0.667573171282	0.000852675885195	-0.319018069678	-0.32780694346	0.847646611053	0.0139160681712	-3.54635768108E-5	0.814645647712	0.0537667507459	0.147581003265	0.459911658549	0.0729615754855	0.864958950984	12.4249345807	23.8685104719	239.833747305
44	0.444302448218	-0.0935977284279	0.131907148218	0.299121947254	-1.32765482533	6.00323241145	-0.452956778777	0.772291781189	-0.696680318503	0.261052042679	-1.49551600659	0.647036016727	-0.231480813265	-0.0337939153214	-0.450647434422	1.19398170186	-0.168733700296	0.232925505551	0.569047410638	-0.247713539085	0.465827640048	24.0003002445	10.0467676472	216.196741256
45	0.145413069438	0.166727818901	0.0207307214264	0.0328696275404	0.0407089254776	0.377574989141	-0.793012176081	-1.02801184653	0.571370682833	0.52595408374	0.516933700394	0.25471038874	0.249064902053	-0.307585135404	-0.0013037961339	1.11463702816	0.0181071367756	0.277050882158	1.224338481	-0.327242255196	1.42430356247	-16.9280088025	44.5020979898	283.158264211
46	0.325292740467	-0.346904891863	0.331116817017	0.316833776603	-0.274639281185	0.326825678485	0.196985002173	-0.613809962733	1.8089508268	0.875885385582	-0.353349750127	1.3662461103	-0.262702711337	-1.02623621578	0.000493525312427	0.941134811778	0.175892183507	0.307400083834	1.29812514969	-0.154615863019	1.5599397619	-11.8887696139	42.1773878904	276.886580192
47	0.0299555450825	0.135466767439	-0.0323014354755	0.260458142303	-0.0624844519759	0.00634828338595	0.276009566496	-0.687503538343	-0.332798196995	0.576106833956	-1.23599030605	0.638364821891	-0.62609797503	-2.03528479268	-0.00296020044322	1.22419848768	-0.0271326185731	0.291674175664	1.84055492855	-0.2895291572	0.945687296963	-14.083643736	33.2483050481	286.276807902
48	0.145492730727	-0.184589121897	-0.120452622852	0.249660931878	0.0846847669846	0.0543793797909	-0.0456433747528	-0.981820766954	0.0446889721229	0.778126849424	-0.947983114376	0.340530282968	1.07293487687	-0.846299075424	-0.0013795335242	0.817731124178	-0.252391354041	0.287138596832	1.48074298611	-0.127890182202	0.955414581842	-15.0901979972	26.8909542811	278.756733479
49	0.203737934636	-0.0246354493853	0.0723250822095	0.267878506403	0.132554524852	0.16151817629	0.44490471726	-0.377504272907	0.13182744456	0.679908962817	-0.828471704143	0.754349024886	0.368458806938	-1.69708120766	-0.000655465860891	0.825679613095	-0.147720263581	0.128396181005	1.57749459744	-0.0996262100999	1.31812395936	-20.7102351881	31.6755428654	277.757273361
50	0.139671486776	-0.0638895849271	0.0235012184394	0.0564307654898	-0.0902949477774	0.173015992016	-0.953163167571	-1.14961134733	0.533307803829	-0.626142762471	-0.954884610715	1.02255693645	0.154148139712	-1.00873097973	-0.0115872545813	0.813246435811	0.143780608845	0.00941059565353	1.70388945968	-0.291020652636	1.45437998197	-19.2705973587	38.4981658824	275.403820956
51	0.241865858688	0.0564840657781	-0.222659795747	0.548071215298	0.224900482213	0.317310419419	0.171125161911	-0.442699650039	-0.122520782822	0.31876772702	0.03588241487	0.244846683312	0.00849829424172	0.152505612196	1.92088228896	1.39453116002	-0.592104572141	1.47141036617	2.53833988048	-0.805473607915	0.119864464312	-26.9703169344	31.5085096878	290.779033593
52	0.0219301271942	-0.1131548876	0.0486963506408	0.55491128611	-0.266139736108	0.121770433001	0.444648306775	-0.232067555329	0.624932209565	1.28917117324	-0.333735276724	0.61309458454	-0.301248791273	-0.623505811232	-0.123010146788	0.95507368341	-0.322975760545	0.653171818162	1.88301365421	-0.250818934425	1.45877150354	-14.9972395611	38.6945281942	287.309414195
53	0.0124054235097	-0.000160037704372	0.0237389052891	-0.0026494599014	-0.0107277381981	0.0280107237559	0.17304540517	-0.433687156186	0.0255398763496	1.59799141691	0.11044510262	0.268562631742	-0.903267222529	-1.70291885596	0.00138800309085	0.797510538321	0.0630091538106	0.0805174039389	1.03318757503	-0.168296544705	0.760205053965	1.6332657651	42.2042035475	277.233921371
54	0.768392299271	-0.381773357798	-0.116324723525	0.326815810811	-0.0935813762005	0.209883570762	0.232016134519	-0.157136110457	0.367782480321	-0.152533679458	-0.94437237563	0.706638164869	0.28921661783	0.00794758341568	-0.0462319064548	1.02450209818	0.0260379980673	0.348796539253	1.6415677623	-0.500326600612	0.97606177518	-10.9370518779	42.334609121	287.323500491

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 39 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 40 through 99 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 100 through 138 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 139 through 191 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 192 through 298 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 299 through 398 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 399 through 431 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 2 through 17 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 18 through 28 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 29 through 39 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 40 through 59 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 60 through 72 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 73 through 124 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 2 through 33 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 34 through 59 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 60 through 76 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 77 through 118 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 1 through 7 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 8 through 17 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 18 through 39 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 40 through 59 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 60 through 72 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 73 through 82 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 83 through 90 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 91 through 108 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 109 through 123 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid -1 through 7 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 8 through 17 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 18 through 40 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 41 through 63 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 64 through 72 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 73 through 82 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 83 through 99 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 100 through 107 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 108 through 121 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 2 through 17 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 18 through 39 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 40 through 45 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 46 through 52 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 53 through 59 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 60 through 82 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 83 through 101 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 102 through 115 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 116 through 122 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 1 through 16 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 17 through 32 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 33 through 52 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 53 through 63 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 64 through 72 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 73 through 83 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 84 through 91 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 92 through 97 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 98 through 107 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 108 through 116 )

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