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- PDB-7ubs: Pfs230 D1 domain in complex with 230AS-26 -

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Open data

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Basic information

Entry

Database: PDB / ID: 7ubs

Title

Pfs230 D1 domain in complex with 230AS-26

Components

230AS-26
Gametocyte surface protein P230

Keywords

CELL INVASION / antibody / Plasmodium falciparum / Pfs230 / transmission blocking

Function / homology

6-Cysteine (6-Cys) domain / 6-Cysteine (6-Cys) domain superfamily / Sexual stage antigen s48/45 domain / 6-Cysteine (6-Cys) domain profile. / Sexual stage antigen s48/45 domain / cell surface / plasma membrane / Gametocyte surface protein P230

Function and homology information

Biological species

Plasmodium falciparum (malaria parasite P. falciparum)

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Tang, W.K. / Tolia, N.H.

Funding support

United States, 1items

Citation

Journal: Immunity / Year: 2023
Title: A human antibody epitope map of Pfs230D1 derived from analysis of individuals vaccinated with a malaria transmission-blocking vaccine.
Authors: Tang, W.K. / Coelho, C.H. / Miura, K. / Nguemwo Tentokam, B.C. / Salinas, N.D. / Narum, D.L. / Healy, S.A. / Sagara, I. / Long, C.A. / Duffy, P.E. / Tolia, N.H.

History

Deposition	Mar 15, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 15, 2023	Provider: repository / Type: Initial release
Revision 1.1	Mar 1, 2023	Group: 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.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Oct 25, 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	7ubs.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb7ubs.ent.gz	745.5 KB	Display	PDB format
PDBx/mmJSON format	7ubs.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7ubs_validation.pdf.gz	490.9 KB	Display	wwPDB validaton report
Full document	7ubs_full_validation.pdf.gz	507.2 KB	Display
Data in XML	7ubs_validation.xml.gz	51.7 KB	Display
Data in CIF	7ubs_validation.cif.gz	70.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ub/7ubs ftp://data.pdbj.org/pub/pdb/validation_reports/ub/7ubs	HTTPS FTP

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Related structure data

Related structure data	7u9eC 7u9wC 7ua2C 7ua8C 7uc8C 7ucqC 7ufwC 7ui1C 7jumS 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)

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Assembly

Deposited unit

A: Gametocyte surface protein P230

B: Gametocyte surface protein P230

C: Gametocyte surface protein P230

D: Gametocyte surface protein P230

H: 230AS-26

I: 230AS-26

J: 230AS-26

K: 230AS-26

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

A: Gametocyte surface protein P230

C: Gametocyte surface protein P230

H: 230AS-26

J: 230AS-26

defined by author
Evidence: gel filtration
99.3 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Gametocyte surface protein P230

D: Gametocyte surface protein P230

I: 230AS-26

K: 230AS-26

defined by author
99.3 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	46.880, 205.510, 93.860
Angle α, β, γ (deg.)	90.000, 103.012, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	chain "A"
d_2	ens_1	(chain "B" and resid 561 through 732)
d_1	ens_2	chain "C"
d_2	ens_2	(chain "D" and resid 588 through 732)
d_1	ens_3	chain "H"
d_2	ens_3	(chain "I" and resid 1 through 253)
d_3	ens_3	(chain "J" and resid 1 through 253)
d_4	ens_3	(chain "K" and resid 1 through 253)

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	ASP	ASN	A	1 - 172
d_2	1	ens_1	ASP	ASN	B	2 - 173
d_1	1	ens_2	ASN	ASN	C	1 - 145
d_2	1	ens_2	ASN	ASN	D	3 - 147
d_1	1	ens_3	GLN	ILE	H - E	1 - 232
d_2	1	ens_3	GLN	ILE	I - F	1 - 232
d_3	1	ens_3	GLN	ILE	J - G	1 - 232
d_4	1	ens_3	GLN	ILE	K - H	1 - 232

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.860126254011, -0.065429150231, -0.505867426765), (-0.0672613362633, -0.997627549023, 0.0146692219881), (-0.505627075823, 0.0214079361384, -0.862486498714)	-19.180412536, -84.3044754506, -56.7381673637
2	given	(0.868924611379, -0.0774932434852, -0.488840277549), (-0.072010776919, -0.996951357903, 0.0300406055841), (-0.489677922463, 0.00909874664288, -0.871855919898)	-19.3756525319, -84.2845661396, -56.7260197212
3	given	(0.193904366777, -0.305666513677, -0.932185109815), (-0.304445085762, -0.922054316078, 0.239016794301), (-0.932584734113, 0.237452775556, -0.271849026264)	-29.2165881064, -103.941924308, -4.0687666671
4	given	(0.664810859741, -0.332054228321, -0.669153577458), (0.267137155566, 0.942216519059, -0.202152841505), (0.697613260257, -0.0443623789591, 0.715099796145)	-35.6651112056, 20.9406461741, -40.1438007345

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Components

#1: Protein	Gametocyte surface protein P230 Mass: 21468.346 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Plasmodium falciparum (malaria parasite P. falciparum) Strain: isolate 3D7 / Gene: PFS230, PF230, S230, PF3D7_0209000 / Production host: Pichia (fungus) / References: UniProt: P68874
#2: Antibody	230AS-26 Mass: 28184.068 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 69 / Source method: isolated from a natural source / Formula: H₂O

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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: 2.27 Å³/Da / Density % sol: 45.82 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / Details: 0.2 M ammonium sulfate, 20% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: May 29, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.5→19.98 Å / Num. obs: 58689 / % possible obs: 98.5 % / Redundancy: 2.5 % / B_iso Wilson estimate: 22.3 Å² / CC_1/2: 0.99 / R_merge(I) obs: 0.09 / Net I/σ(I): 10.81
Reflection shell	Resolution: 2.5→2.56 Å / Num. unique obs: 4381 / CC_1/2: 0.75

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Processing

Software

Name	Version	Classification
PHENIX	1.19.2_4158	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7JUM

7jum

Resolution: 2.5→19.98 Å / SU ML: 0.2883 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 25.5723
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2503	2782	5 %
R_work	0.2094	52812	-
obs	0.2115	55594	93.53 %

Solvent computation

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

Displacement parameters

B_iso mean: 28.59 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→19.98 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12314	0	0	69	12383

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0048	12580
X-RAY DIFFRACTION	f_angle_d	0.7475	17063
X-RAY DIFFRACTION	f_chiral_restr	0.0522	1900
X-RAY DIFFRACTION	f_plane_restr	0.0053	2163
X-RAY DIFFRACTION	f_dihedral_angle_d	10.2423	4661

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.562337837808
ens_2	d_2	C	X-RAY DIFFRACTION	Torsion NCS	0.696792331632
ens_3	d_2	I	X-RAY DIFFRACTION	Torsion NCS	0.510630383938
ens_3	d_3	J	X-RAY DIFFRACTION	Torsion NCS	0.758052040183
ens_3	d_4	K	X-RAY DIFFRACTION	Torsion NCS	0.500942520906

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 (%)
2.5-2.54	0.3062	55	0.2568	1050	X-RAY DIFFRACTION	37.33
2.54-2.59	0.3231	108	0.2483	1920	X-RAY DIFFRACTION	67.87
2.59-2.64	0.3001	130	0.2512	2549	X-RAY DIFFRACTION	90.45
2.64-2.69	0.2711	146	0.2536	2770	X-RAY DIFFRACTION	99.56
2.69-2.75	0.3092	150	0.2584	2846	X-RAY DIFFRACTION	99.44
2.75-2.82	0.2793	145	0.2439	2755	X-RAY DIFFRACTION	99.18
2.82-2.89	0.2926	146	0.248	2781	X-RAY DIFFRACTION	98.82
2.89-2.96	0.3075	147	0.2464	2792	X-RAY DIFFRACTION	98.76
2.96-3.05	0.2967	146	0.2305	2780	X-RAY DIFFRACTION	98.39
3.05-3.15	0.287	146	0.2362	2759	X-RAY DIFFRACTION	97.22
3.15-3.26	0.2448	145	0.2298	2769	X-RAY DIFFRACTION	99.22
3.26-3.39	0.2505	148	0.2095	2799	X-RAY DIFFRACTION	99.23
3.39-3.54	0.2475	146	0.2044	2791	X-RAY DIFFRACTION	98.89
3.54-3.73	0.2473	146	0.2089	2762	X-RAY DIFFRACTION	98.61
3.73-3.96	0.2596	148	0.1916	2824	X-RAY DIFFRACTION	98.38
3.96-4.26	0.2036	146	0.1859	2782	X-RAY DIFFRACTION	98.02
4.26-4.69	0.203	143	0.1558	2709	X-RAY DIFFRACTION	96.09
4.69-5.36	0.1868	146	0.1557	2774	X-RAY DIFFRACTION	98.85
5.36-6.7	0.2312	149	0.1977	2830	X-RAY DIFFRACTION	98.87
6.71-19.98	0.2246	146	0.2048	2770	X-RAY DIFFRACTION	97.49

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	3.55143861525	-3.15396990414	0.324477160474	3.92497841661	-1.33957074889	4.58228312907	0.611457357716	0.580364381963	-0.504061073274	-0.970053752401	-0.50371845331	0.932347534367	0.491068830107	-0.772438645813	-0.138289492845	0.738713468157	0.0970814578098	-0.21246992571	0.620869020659	-0.0775167195214	0.553038586305	-31.2983458235	-50.1640690942	-17.9336624221
2	3.50967984755	1.3063098053	-0.018084297884	2.00264669464	2.07333850104	3.42964821089	0.00233257366776	-0.35303482537	0.396748624065	0.958660114376	0.0990406703337	-0.440214742043	-0.286060666149	0.418809852709	-0.012796083673	0.832007666632	-0.042674139275	-0.242550498029	0.340478226917	0.0744788396817	0.436567093947	-15.5519240143	-45.2851735778	3.56648587549
3	3.52845236562	-0.0989747658992	0.883999553178	2.54162980583	0.995683331458	5.95774224107	0.135637506769	0.192225770602	-0.433772830359	0.791400500911	-0.0789829872015	-0.192956521846	0.702990795806	0.264389557774	-0.0939239117222	0.437927841543	-0.0359588601282	-0.0710120915017	0.165110945249	0.0659522503501	0.226753170434	-16.2027110926	-53.7047152213	-7.75648263544
4	0.79282418559	-0.394623063695	-0.380006292277	2.00691276063	1.42558502531	3.89704067252	0.0867982165775	-0.165687662812	-0.000615972643491	0.478807884172	-0.0925432616617	0.212227472942	0.00290418554214	0.0200569383871	0.000441183079045	0.495521260687	-0.0695163628409	-0.0093714639933	0.170108769636	0.0625005195304	0.147450341103	-21.1945911986	-43.0910524263	-0.155235425924
5	4.95183519847	-0.795828451597	0.0619554921806	2.73990027773	0.878515690367	3.13678370274	0.136168186606	0.882600043557	-0.438471283082	-0.660460362357	-0.129976665978	-0.314357746034	0.411183030136	-0.038503116738	0.0968691162705	0.627222812544	0.00306894007811	0.0877539948906	0.304963115392	-0.00808755653429	0.27496835008	-15.3539787197	-46.8205989939	-18.512148494
6	1.72280423006	0.23897150005	-1.26973661468	2.70612225764	0.559385805193	4.45924799473	0.103618707324	0.266126321067	0.140475159216	-0.232697763965	-0.107421234267	0.522266079788	-0.104262778954	-0.778867288565	0.0246987522589	0.392326091709	0.0526150080221	-0.0741780942248	0.270017472335	0.0227157332617	0.164660604296	-28.7252591712	-35.2076803713	-9.83589743268
7	3.39689681297	1.75412269516	-1.60736851	2.81926367143	-0.303572137502	4.32541936512	0.0687844182873	0.181223980682	0.0616287632419	-0.418692476843	0.016258798822	-0.183556288466	-0.211681774526	0.532614147063	-0.00811579423557	0.457628405349	0.0670795434997	0.103700210708	0.304698017657	0.0629974820551	0.154982014821	-10.6068760574	-37.1905926792	-13.4017527061
8	1.79653344638	0.0766466360705	-0.0697020920703	1.80792059317	0.277566808564	2.33072237383	0.0860494404772	-0.18155349953	0.0859556064323	-0.141419691166	-0.0624891806851	0.10454055174	-0.021902176303	-0.0787187481061	0.0329886239297	0.374983245114	-0.0467139152711	-0.0339347877123	0.13419187714	0.0218454526636	0.105675104899	-24.8174343691	-37.7081160856	-4.29158784958
9	2.14884933905	-1.12198790667	-0.348341195199	6.66806830189	2.43613599718	2.68287860463	-0.0712799452992	0.113238797202	-0.399750699681	0.0103717524773	0.021240022779	0.384627146396	0.537015307143	-0.047427764781	0.0723722936087	0.514494520659	-0.0617963068978	-0.0978131500969	0.173652433201	0.0561278724747	0.176823650564	-23.0759748506	-50.4289143996	-9.85431733107
10	1.87793139658	0.1809180107	-1.23094399145	0.181448631692	0.640658190255	4.32010639102	0.0583700530861	-0.232286126688	0.39509999182	0.295511481471	0.104997813156	-0.012264215416	-0.61857337411	0.0761428351002	-0.13680543489	0.69104554355	0.0197444283122	-0.0508574255049	0.642860604173	-0.0228087435031	0.350706140091	-32.9785979581	-33.6230942089	-26.4433441958
11	4.72104056378	0.930525387401	1.13595022525	2.20529247925	2.82597251107	3.77390860167	0.0218132280155	0.718985367757	-0.372413691766	-1.27683713063	0.353106323374	-0.197300481907	-0.164015256558	0.171770986122	-0.312028076809	0.831315431562	0.0111497241059	0.0716985010127	0.255156341044	-0.00482834747937	0.317041437292	-31.3193701042	-38.047017154	-52.9718900095
12	4.60719520221	1.84495000099	1.20795306451	8.38746443594	1.47886101528	2.83500255088	0.0573199411952	-0.125890699467	0.442026681572	0.0280277577014	0.172117217161	-0.673518267067	-0.510687329328	0.279089204986	-0.15470392209	0.516192715171	-0.134186238975	0.0167159160977	0.169663095071	0.0414311463536	0.40974641612	-25.4534244366	-29.7262058649	-43.1104958909
13	2.55015062024	1.05016195824	-0.623953345683	3.33273708869	0.283971863782	2.4523762231	0.0585363983326	-0.0379557582684	0.326703095347	0.0475406592384	0.126970128839	-0.364145831081	-0.261824390166	0.237707028745	-0.0744284055184	0.234232912759	-0.0320785424822	-0.0670479766282	0.144048433206	-0.0256610074086	0.254637734015	-25.9313509623	-36.434671793	-41.8420284455
14	6.52502516016	2.21092241616	0.327650500878	6.12057392882	0.855647175117	4.61489730323	0.0254882019102	-0.566147769591	0.209598500794	0.618592927448	0.0930476857811	0.189559278394	-0.138869630642	-0.343180145386	-0.00384027580457	0.340586874733	0.0149878078417	-0.062213111579	0.174172743343	0.0544357197547	0.111742020743	-34.649490646	-43.9213614613	-31.3356131204
15	6.75613070044	1.54620648699	0.452017696694	5.6185376612	0.313494692495	3.74295322721	-0.0413901930546	0.317913871097	-0.20390573478	-0.0248374966267	0.188888190422	-0.753408050802	0.284533623576	0.368007539647	-0.137414275419	0.172183835777	0.00291447785282	-0.0616888871384	0.116946646233	0.00242160147291	0.279894350365	-24.872476435	-50.0648996558	-41.2224541612
16	1.26156051642	-0.174705399249	0.64560011421	3.0524858759	1.43677933874	2.5554695544	0.0229404600676	-0.169715915324	-0.154972295899	0.0135460286536	-0.107507012103	-0.0621289727329	-0.0088866903723	-0.218732954536	0.0346191977905	0.124930053929	-0.00368766683612	-0.0917810649521	0.0735855960753	0.0463828167817	0.213845045894	-35.7352509816	-44.9702619185	-41.2690008632
17	5.45648060191	3.861487865	1.86033578095	6.50706578075	2.48926285957	3.28943124007	0.0870982780915	-0.02080413439	0.584148291805	0.160883200517	0.0972501497033	0.207248963739	-0.459714023514	0.104847061729	-0.0271957323223	0.322908229097	0.0011334298571	0.0117529106903	0.141523035141	0.0109998018784	0.185068515485	-30.495830633	-32.6957602352	-37.6976725268
18	5.34167160847	1.54191497743	-0.847156803088	4.14967567781	-0.225936816813	1.9242302372	-0.0188186918175	0.29435470884	0.4639114433	-0.181174912828	0.154430064629	-0.158338945851	-0.660943648923	0.314070358567	-0.116227682029	0.542761920221	-0.114893438937	-0.0641522772282	0.238762590233	0.0279616559479	0.224478204754	-10.1138691598	-55.2307946203	1.85350825135
19	5.30017179395	-0.0043483929344	-0.0244426668311	4.0024287252	0.736768924719	3.39455201245	0.0461761744693	-0.692735664038	0.413946684686	0.708380318619	0.00110543665989	-0.115866504669	-0.324871654633	0.141859849137	-0.0873729001905	0.405446470137	-0.0386711982119	-0.0647469371989	0.1339174565	0.0166202649483	0.22805569459	-12.4416575517	-64.9729397512	15.3931418856
20	8.43836066971	1.53624266324	-1.29311499895	2.48089904994	2.59729752677	9.35089636463	-0.0818797782931	0.82405379899	-0.680031128949	-0.423874324237	-0.125822305186	-0.467046932188	0.0335154155575	0.438378059963	0.203587992305	0.209896683593	-0.0129933546177	-0.0417668984462	0.277093044475	-0.0372005323069	0.367859182931	-7.6019617058	-69.629842335	0.615760535263
21	4.70799140613	0.120253530109	-0.956567390627	4.22043052977	1.03296481314	1.82248804525	0.153193880733	-0.298500187266	-0.120928082839	0.437631975289	-0.149534078256	0.0725904122223	-0.187890589597	0.0811931011285	0.119835228035	0.393010821158	0.00636688194672	-0.0698512773773	0.0997600053014	0.0235063245931	0.14179292944	-18.4451917641	-62.4809550646	11.3701331039
22	9.58879830806	3.46485011863	-1.10459647462	5.82865955449	-1.88816131099	0.611636810974	-0.592461600548	0.575109127918	0.886372772278	-1.00594943294	0.490256331935	-1.26200253481	-0.702726344975	0.556542881021	0.085079071167	0.908328937497	-0.405134749428	-0.0653881647181	0.596896506961	-0.120606350644	0.893371816813	4.75613374996	-47.614722958	3.63590143564
23	6.9877716979	7.0184789424	-1.49471763843	7.33035821356	-1.20781019578	1.59767860712	0.614043860785	-0.634174826162	0.551076568453	0.793796406142	-0.50618195363	0.366006808625	-0.216881321012	0.00404256509679	-0.192902901541	0.424212428262	0.0195052047486	-0.0551406008415	0.139587634336	-0.0534245816657	0.20268626681	-21.6091283196	-57.397986322	12.5524977651
24	3.82397364095	-2.21051570414	-0.252010895928	5.18176375069	0.358165649685	2.57182938069	-0.21470924509	-0.309620597772	0.0537471040135	0.726150817334	0.082351448778	0.0344576079087	-0.0222720216062	-0.141348650242	-0.038118272594	0.451144163761	-0.0398684750749	-0.0380482107348	0.128626280255	0.034055679195	0.297061723176	-33.7161074342	-21.3298340237	-45.9059212931
25	1.23671284151	-1.96996545735	-1.46260876681	5.60672769661	1.60409136059	2.30734337541	0.0299561887784	0.106502968161	-0.412772393264	0.131419775546	0.116702606502	-0.983670763338	0.886420118363	0.619217382014	-0.180379252776	0.672629798706	0.111481676536	0.0321763787385	0.3554751095	-0.176693724999	0.81321272606	-19.1695583194	-37.0859526995	-56.7008014389
26	2.15553221291	-0.663670951646	0.027479100333	3.07089522511	-0.181694135605	1.49315454545	0.0768254433992	-0.0322058631692	-0.266435284538	0.124559542793	-0.0160438763055	0.151683473441	0.232903025646	-0.223737718317	-0.0694242605783	0.328074039055	-0.0877843854247	0.0863102637179	0.115728376985	0.0259121522234	0.19683736176	-35.631750723	-25.4038601199	-52.7462742913
27	3.84386373591	-1.91933056483	0.794947026474	4.60357318651	-0.47414133333	3.75725400092	0.159374849875	0.357023240486	-0.366153634249	-0.639571368252	0.0573457521771	-0.569489871025	0.475902163714	0.313727232141	0.0284574871432	0.374355338178	-0.057673200275	0.175343038633	0.152592836715	-0.023221254822	0.410652533589	-22.77974862	-24.3637127671	-63.21715859
28	4.41123898711	-0.857172348265	-0.933200900993	3.17055168094	0.46844446684	1.32554642721	0.0660773721184	0.274126375534	-0.0991193215941	-0.838747173599	-0.0474591919987	0.22401602239	0.204568247355	-0.387863674029	-0.043614785173	0.376453662527	-0.0572378220831	-0.0127356669042	0.127085234892	0.0593269188303	0.197898270113	-35.8628291183	-15.1448992396	-63.4788243906
29	7.46170716303	0.143860067124	0.239990650238	8.31732540739	1.39141399047	3.08625891474	-0.0708522463887	-0.378317977394	0.225634770601	-0.361129189686	0.435495907254	-1.1943969697	-0.0889293987093	0.551731688937	-0.373282519611	0.314743638007	-0.0357902024371	0.098364390343	0.189512259079	-0.0404549891751	0.349169450235	-21.5262543393	-14.1209654624	-54.9516479694
30	4.28850812456	-1.12939239778	-0.732035978915	2.49539544206	0.268156155713	2.76127142295	0.152892061608	0.341894387063	-0.368922329297	-0.457477950403	0.0169133499544	-0.335937198832	0.45395068298	0.271352579725	-0.152882849331	0.382381303082	-0.0590711736769	0.0496160999334	0.110944815441	-0.0927730530984	0.251443012397	-28.486521831	-26.5314375988	-60.1607393458
31	9.07813248028	-3.7119729618	-1.49565275461	4.39365400359	0.858306113312	2.29575501251	0.0765251931739	0.37453263455	-0.611776840117	-0.294725634938	-0.0149957773844	0.381932079251	0.431057257286	-0.369968310829	-0.027913158603	0.344115314439	-0.0225166600499	-0.0910346543233	0.185659323742	0.0420019341315	0.167011683162	-40.3837772956	-25.527393601	-57.7447041333
32	2.51048996022	1.94093923384	-1.17506578647	4.52604854869	0.731046180868	4.28412749972	-0.225641529536	-0.318254717187	0.400509301501	0.225379186746	0.125689878497	-0.348863973849	-0.303044220804	0.403463293412	0.143062495843	0.206425479752	0.0475411337961	-0.061572068144	0.128797313375	0.0340208779369	0.1879613762	-5.57913717438	-6.47842496812	8.82983494559
33	2.41195149467	0.978926676221	-0.894735371842	1.98828760188	0.636605785558	2.21556765228	-0.0495088255008	-0.0858341011056	-0.161539981858	0.386849670442	-0.0204686293531	-0.641398149623	0.342673330385	0.60140707471	0.014888675708	0.188913110157	0.0180610946433	-0.0829438154203	0.293352583459	0.0518836982743	0.294053044266	-6.93900232128	-16.0463714299	5.00870881493
34	0.78590735847	0.499544725615	-0.120848862813	1.48207110247	-0.789513103073	0.99092191915	0.062695632523	0.262450543909	-0.0135142975334	-0.400678252398	-0.0787890799745	-0.421803049604	0.0714728448106	0.418806047041	0.0992712130899	0.255393766935	0.0830237410995	0.108642757652	0.251704238772	0.0717220403555	0.254667948703	-8.49697390087	-10.5283860129	-10.0296230813
35	1.49915457948	-0.244122167647	0.247778630511	0.796863201416	0.722952971007	1.76203373631	-0.0486033186746	0.100528298505	0.17294991418	-0.512222157015	-0.143348371037	-0.229851746424	0.101559766397	0.317876883721	0.101921544597	0.319549386094	0.0353163294022	0.0869166629224	0.204174545753	0.0614293474896	0.127742627845	-12.4648360931	-12.043069928	-16.4983163748
36	1.83104546055	-0.770229826905	-0.368259768468	1.95006655112	0.575863826451	2.22876604753	-0.232946745193	0.183777566993	-0.0482361550206	-0.554222904197	0.199597038299	-0.348536349861	0.151366387476	0.0625842655106	0.00649810773674	0.230460444947	-0.0665728823568	0.0508391560974	0.142970616835	-0.00354086152544	0.205954991406	-28.5032195023	-69.5450140201	-56.8746082763
37	1.98558240682	-0.258644941584	-0.147471227725	2.34627993303	0.460899418345	2.70268009069	-0.0943431611101	0.322723713674	0.0909942962779	-0.639753182247	0.0825406751027	-0.410622451687	-0.20025012633	0.31315833155	-0.0588174787198	0.571219842284	-0.130994308105	0.0968820134089	0.335398134725	0.00910236455212	0.211174485248	-27.0104725467	-65.3899798832	-61.8685371628
38	1.66681367333	-0.273697398823	0.277762222153	2.03928258513	-0.0536511527627	0.505199494671	-0.105856935486	0.0348720605111	-0.187811868014	-0.337509659238	0.0244232166845	-0.520369642153	0.144724017437	0.158239898454	0.0296665495858	0.150338012471	-0.0416891940046	0.101531475488	0.163327521481	-0.0265625440759	0.334154912807	-21.0121855372	-73.206448513	-48.5826910899
39	1.10183875231	0.407454441013	-0.353363902648	0.554063153147	-0.16030151544	0.382388899351	-0.135988427339	0.00123173589292	-0.0811593882435	0.0739297262987	-0.0410742879541	-0.354179601678	0.0648644161273	0.0125626318997	-0.524652269529	-0.0257511384286	-0.0551439869178	-0.141936561113	0.104653760763	-0.00188842663255	0.404842384351	-21.1236635724	-72.0991555071	-36.3137555717
40	1.80704284307	0.304723323461	0.740371998963	2.73664138723	1.63086506903	3.1932286103	0.00760753754538	0.164787808689	0.0242736921582	-0.308766833176	0.0935211501284	0.114229735961	0.018437826285	0.0237331909863	-0.0411961445892	0.166013584413	0.0128441630967	-0.0365918409932	0.16277392508	0.0279296547284	0.0553578866911	-31.4530719508	-86.8614635646	-3.1356323734
41	1.50846376137	-0.0917135252989	0.166462939178	1.38689256913	-0.335811389395	1.48331079533	0.0137890608432	-0.0710514357124	-0.181783911993	0.0881980083338	-0.00618116351353	-0.363556244433	0.0495819761544	0.158264316961	-0.0276953668135	0.106721393358	0.00661279872973	-0.0536063099876	0.123203109176	-0.0169247049792	0.12095933349	-15.1166920555	-93.2770742054	7.3057740243
42	0.747283610047	0.255220463551	-0.111653727058	1.48629962436	0.760820820217	2.11149201411	-0.0591349721122	-0.140992328875	-0.0935209401723	0.427280079576	0.169845239979	0.0505199466768	0.059577023344	-0.067343138485	-0.0518840996222	0.206421498379	0.0679884408788	-0.0272933173926	0.183572187006	0.0472863263731	0.0717021528724	-39.0131206911	4.28364985644	-40.2172592312
43	0.941210988843	0.0822950256698	0.361395063366	1.16690545981	-0.0453605610135	0.511134706586	-0.0807624314538	0.115357654779	0.0874361242034	0.00455768467211	0.0222524477543	-0.251291214555	-0.115994756644	0.0439574575545	0.0494845847522	0.0639523100778	-0.0251992298707	-0.0332790943917	0.162153993294	0.00430099783485	0.193383980291	-31.1649379206	10.7904660014	-52.7247721843
44	1.35514365699	-0.0525078685894	0.0874734026328	2.20767023249	-0.210849433496	0.765408804422	-0.159353697466	0.180171455153	0.00747302567632	-0.298738249991	0.045539732738	-0.391739543515	-0.023373701529	0.0492651766395	0.0752433024662	0.0533682707248	-0.0565915877534	-0.0140616680743	0.174118427839	-0.00778891686454	0.142478860419	-28.8794181368	9.87444675631	-60.1062031049

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 'A' and (resid 561 through 573 )	A	A	561 - 573	1 - 13
2	2	chain 'A' and (resid 574 through 588 )	A	A	574 - 588	14 - 28
3	3	chain 'A' and (resid 589 through 607 )	A	A	589 - 607	29 - 47
4	4	chain 'A' and (resid 608 through 625 )	A	A	608 - 625	48 - 65
5	5	chain 'A' and (resid 626 through 648 )	A	A	626 - 648	66 - 88
6	6	chain 'A' and (resid 649 through 676 )	A	A	649 - 676	89 - 116
7	7	chain 'A' and (resid 677 through 686 )	A	A	677 - 686	117 - 126
8	8	chain 'A' and (resid 687 through 707 )	A	A	687 - 707	127 - 147
9	9	chain 'A' and (resid 708 through 732 )	A	A	708 - 732	148 - 172
10	10	chain 'B' and (resid 560 through 573 )	B	B	560 - 573	1 - 14
11	11	chain 'B' and (resid 574 through 588 )	B	B	574 - 588	15 - 29
12	12	chain 'B' and (resid 589 through 607 )	B	B	589 - 607	30 - 48
13	13	chain 'B' and (resid 608 through 639 )	B	B	608 - 639	49 - 80
14	14	chain 'B' and (resid 640 through 666 )	B	B	640 - 666	81 - 107
15	15	chain 'B' and (resid 667 through 686 )	B	B	667 - 686	108 - 127
16	16	chain 'B' and (resid 687 through 707 )	B	B	687 - 707	128 - 148
17	17	chain 'B' and (resid 708 through 732 )	B	B	708 - 732	149 - 173
18	18	chain 'C' and (resid 588 through 639 )	C	C	588 - 639	1 - 52
19	19	chain 'C' and (resid 640 through 676 )	C	C	640 - 676	53 - 89
20	20	chain 'C' and (resid 677 through 686 )	C	C	677 - 686	90 - 99
21	21	chain 'C' and (resid 687 through 707 )	C	C	687 - 707	100 - 120
22	22	chain 'C' and (resid 708 through 719 )	C	C	708 - 719	121 - 132
23	23	chain 'C' and (resid 720 through 732 )	C	C	720 - 732	133 - 145
24	24	chain 'D' and (resid 586 through 594 )	D	D	586 - 594	1 - 9
25	25	chain 'D' and (resid 595 through 607 )	D	D	595 - 607	10 - 22
26	26	chain 'D' and (resid 608 through 625 )	D	D	608 - 625	23 - 40
27	27	chain 'D' and (resid 626 through 656 )	D	D	626 - 656	41 - 71
28	28	chain 'D' and (resid 657 through 676 )	D	D	657 - 676	72 - 91
29	29	chain 'D' and (resid 677 through 686 )	D	D	677 - 686	92 - 101
30	30	chain 'D' and (resid 687 through 719 )	D	D	687 - 719	102 - 134
31	31	chain 'D' and (resid 720 through 732 )	D	D	720 - 732	135 - 147
32	32	chain 'H' and (resid 1 through 17 )	H	E	1 - 17	1 - 17
33	33	chain 'H' and (resid 18 through 99 )	H	E	18 - 99	18 - 99
34	34	chain 'H' and (resid 100 through 159 )	H	E	100 - 159	100 - 138
35	35	chain 'H' and (resid 160 through 253 )	H	E	160 - 253	139 - 232
36	36	chain 'I' and (resid 1 through 60 )	I	F	1 - 60	1 - 60
37	37	chain 'I' and (resid 61 through 83 )	I	F	61 - 83	61 - 83
38	38	chain 'I' and (resid 84 through 159 )	I	F	84 - 159	84 - 138
39	39	chain 'I' and (resid 160 through 254 )	I	F	160 - 254	139 - 233
40	40	chain 'J' and (resid 1 through 91 )	J	G	1 - 91	1 - 91
41	41	chain 'J' and (resid 92 through 254 )	J	G	92 - 254	92 - 233
42	42	chain 'K' and (resid 1 through 99 )	K	H	1 - 99	1 - 99
43	43	chain 'K' and (resid 100 through 159 )	K	H	100 - 159	100 - 138
44	44	chain 'K' and (resid 160 through 254 )	K	H	160 - 254	139 - 233

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