PDB-8hpj: Crystal structure of the bacterial oxalate transporter OxlT in a ...

ID or keywords:

Entry

Database: PDB / ID: 8hpj

Title

Crystal structure of the bacterial oxalate transporter OxlT in a ligand-free outward-facing form

Components

Fv fragment Heavy chain
Fv fragment Light chain
Oxalate:formate antiporter

Keywords

TRANSPORT PROTEIN/IMMUNE SYSTEM / Transporter / TRANSPORT PROTEIN / TRANSPORT PROTEIN-IMMUNE SYSTEM complex

Function / homology

Function and homology information

oxalate transmembrane transporter activity / antiporter activity / monoatomic ion transport / plasma membrane
Similarity search - Function

Biological species

Oxalobacter formigenes (bacteria)

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.3 Å

Authors

Shimamura, T. / Hirai, T. / Yamashita, A.

Funding support

Japan, 1items

Citation

Journal: Nat Commun / Year: 2023
Title: Structure and mechanism of oxalate transporter OxlT in an oxalate-degrading bacterium in the gut microbiota.
Authors: Jaunet-Lahary, T. / Shimamura, T. / Hayashi, M. / Nomura, N. / Hirasawa, K. / Shimizu, T. / Yamashita, M. / Tsutsumi, N. / Suehiro, Y. / Kojima, K. / Sudo, Y. / Tamura, T. / Iwanari, H. / ...

History

Deposition	Dec 12, 2022	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Feb 15, 2023	Provider: repository / Type: Initial release
Revision 1.1	Apr 12, 2023	Group: Database references / Refinement description / Category: citation / citation_author / struct_ncs_dom_lim Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _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 / _struct_ncs_dom_lim.beg_auth_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_auth_seq_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_asym_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_auth_seq_id / _struct_ncs_dom_lim.end_label_comp_id
Revision 1.2	Nov 6, 2024	Group: Data collection / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	8hpj_validation.pdf.gz	461.3 KB	Display	wwPDB validaton report
Full document	8hpj_full_validation.pdf.gz	472.1 KB	Display
Data in XML	8hpj_validation.xml.gz	41 KB	Display
Data in CIF	8hpj_validation.cif.gz	56.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/hp/8hpj ftp://data.pdbj.org/pub/pdb/validation_reports/hp/8hpj	HTTPS FTP

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Related structure data

Related structure data	8hpkSC 5b3nS 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	#208 - Apr 2017 Glucose Transporters similarity (5) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #95 - Nov 2007 Multidrug Resistance Transporters similarity (5) #39 - Mar 2003 lac Repressor similarity (3)

Deposited unit

A: Oxalate:formate antiporter

B: Fv fragment Heavy chain

C: Fv fragment Light chain

D: Oxalate:formate antiporter

E: Fv fragment Heavy chain

F: Fv fragment Light chain

148 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Oxalate:formate antiporter

B: Fv fragment Heavy chain

C: Fv fragment Light chain

defined by author
Evidence: gel filtration
73.8 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Oxalate:formate antiporter

E: Fv fragment Heavy chain

F: Fv fragment Light chain

defined by author
73.8 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	76.870, 181.670, 81.170
Angle α, β, γ (deg.)	90.000, 111.365, 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" and (resid 14 through 192 or resid 194...
d_2	ens_1	(chain "D" and (resid 14 through 192 or resid 194...
d_1	ens_2	(chain "B" and (resid 1 through 88 or resid 90 through 121))
d_2	ens_2	(chain "E" and (resid 1 through 88 or resid 90 through 121))
d_1	ens_3	(chain "C" and (resid 1 through 9 or resid 11 through 55 or resid 57 through 109))
d_2	ens_3	(chain "F" and (resid 1 through 9 or resid 11 through 55 or resid 57 through 109))

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	1	ens_1	GLY	GLY	GLY	GLY	A	A	11 - 182	11 - 182
d_1	2	ens_1	LEU	LEU	ILE	ILE	A	A	184 - 186	184 - 186
d_1	3	ens_1	ILE	ILE	ASN	ASN	A	A	188 - 268	188 - 268
d_1	4	ens_1	GLY	GLY	ILE	ILE	A	A	270 - 384	270 - 384
d_1	5	ens_1	SER	SER	ALA	ALA	A	A	386 - 393	386 - 393
d_2	1	ens_1	LEU	LEU	MET	MET	D	D	12 - 181	12 - 181
d_2	2	ens_1	ILE	ILE	ILE	ILE	D	D	183 - 185	183 - 185
d_2	3	ens_1	ALA	ALA	GLY	GLY	D	D	189 - 269	189 - 269
d_2	4	ens_1	CYS	CYS	THR	THR	D	D	271 - 385	271 - 385
d_2	5	ens_1	PHE	PHE	THR	THR	D	D	387 - 394	387 - 394
d_1	1	ens_2	LEU	LEU	SER	SER	B	B	1 - 88	1 - 88
d_1	2	ens_2	ASP	ASP	SER	SER	B	B	90 - 121	90 - 121
d_2	1	ens_2	LEU	LEU	SER	SER	E	E	1 - 88	1 - 88
d_2	2	ens_2	ASP	ASP	SER	SER	E	E	90 - 121	90 - 121
d_1	1	ens_3	GLU	GLU	SER	SER	C	C	1 - 9	1 - 9
d_1	2	ens_3	LYS	LYS	TYR	TYR	C	C	11 - 55	11 - 55
d_1	3	ens_3	TYR	TYR	LYS	LYS	C	C	57 - 109	57 - 109
d_2	1	ens_3	GLU	GLU	SER	SER	F	F	1 - 9	1 - 9
d_2	2	ens_3	LYS	LYS	TYR	TYR	F	F	11 - 55	11 - 55
d_2	3	ens_3	TYR	TYR	LYS	LYS	F	F	57 - 109	57 - 109

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.716063907311, 0.0284701065203, 0.697453893588), (0.0297394932005, -0.999504954922, 0.0102668217891), (0.697400919981, 0.0133902248001, -0.716556109938)	-4.37598690758, -25.8545451842, 11.0595319793
2	given	(0.716165270614, 0.0188428113173, 0.6976763244), (0.0162884792491, -0.999814457434, 0.0102828084794), (0.697740632765, 0.00399989601527, -0.716339312213)	-3.94399358761, -25.6580377625, 10.8682863872
3	given	(0.718864407474, 0.0251295169816, 0.694695955828), (0.0210834758851, -0.99967480586, 0.0143446705378), (0.694830519416, 0.00433473234558, -0.719160454547)	-3.93483775429, -25.7576552856, 11.2348251102

#1: Protein	Oxalate:formate antiporter / OFA / Oxalate:formate antiport protein / Oxalate:formate exchange protein Mass: 45787.285 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Oxalobacter formigenes (bacteria) / Gene: oxlT / Production host: Escherichia coli (E. coli) / References: UniProt: Q51330
#2: Antibody	Fv fragment Heavy chain Mass: 15110.998 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Brevibacillus choshinensis (bacteria)
#3: Antibody	Fv fragment Light chain Mass: 12947.251 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Brevibacillus choshinensis (bacteria)
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.72 Å³/Da / Density % sol: 66.94 %
Crystal grow	Temperature: 293 K / Method: lipidic cubic phase / pH: 9 Details: 100 mM Glycine, pH 9.0, 26-36% (v/v) PEG 400, 50-150 mM MnCl2

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL32XU / Wavelength: 1 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Dec 9, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 3.1→47.26 Å / Num. obs: 26204 / % possible obs: 88.4 % / Redundancy: 24.8 % / B_iso Wilson estimate: 52.81 Å² / CC_1/2: 0.98 / Net I/σ(I): 5
Reflection shell	Resolution: 3.1→3.4 Å / Num. unique obs: 1310 / CC_1/2: 0.69

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Processing

Software

Name	Version	Classification
Coot	0.9.6	model building
PHENIX	1.19.2_4158	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 8HPK, 5B3N

8hpk

5b3n

Resolution: 3.3→47.26 Å / SU ML: 0.4801 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 30.4568
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2859	1265	4.97 %
R_work	0.2596	24163	-
obs	0.261	25428	81.6 %

Solvent computation

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

Displacement parameters

B_iso mean: 53.88 Å²

Refinement step

Cycle: LAST / Resolution: 3.3→47.26 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9517	0	0	0	9517

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0025	9766
X-RAY DIFFRACTION	f_angle_d	0.5938	13269
X-RAY DIFFRACTION	f_chiral_restr	0.0404	1480
X-RAY DIFFRACTION	f_plane_restr	0.0061	1664
X-RAY DIFFRACTION	f_dihedral_angle_d	17.5072	1343

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	0.636956348262
ens_2	d_2	B	X-RAY DIFFRACTION	Torsion NCS	0.720388762614
ens_3	d_2	C	X-RAY DIFFRACTION	Torsion NCS	0.929423242916

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 (%)
3.3-3.43	0.3684	29	0.3903	789	X-RAY DIFFRACTION	23.69
3.43-3.59	0.36	108	0.3093	1807	X-RAY DIFFRACTION	55.72
3.59-3.78	0.3192	143	0.3065	2864	X-RAY DIFFRACTION	87.82
3.78-4.01	0.3081	167	0.2867	3222	X-RAY DIFFRACTION	97.39
4.01-4.32	0.3182	163	0.2809	3259	X-RAY DIFFRACTION	98.9
4.32-4.76	0.3148	127	0.2865	2325	X-RAY DIFFRACTION	70.85
4.76-5.45	0.2537	171	0.2254	3285	X-RAY DIFFRACTION	99.94
5.45-6.86	0.2742	177	0.2337	3301	X-RAY DIFFRACTION	99.94
6.86-47.26	0.2252	180	0.2092	3311	X-RAY DIFFRACTION	99.54

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	1.8890458785	-0.260824250266	0.294053430543	3.50734231989	0.109169923834	1.57884710193	-0.151064233375	0.0251701447126	0.181545664542	0.428091750682	0.0146386522206	0.130335389668	-0.145324934618	-0.328790148984	0.0700225070856	0.244595472211	-0.135589449258	0.0318949934662	0.223899303705	0.0143193535543	0.318987544203	9.70997445169	-56.7861461342	13.3761827714
2	4.40403444083	-1.6517635813	2.79754824209	1.87631882368	-1.40407362121	2.43927856212	-0.0212018479631	-0.534222397109	-0.61083042789	-0.0496736213916	0.556553444506	0.613165355491	0.476123152463	-0.523020471005	-0.555691777079	0.296783819437	-0.053913894132	0.0232175922292	0.491704264051	0.0718485900473	0.402777922828	8.41789724097	-67.7774280376	15.1506415491
3	0.623768644423	0.335970139212	-0.441448897282	0.548793767659	-0.711229420745	1.14846399719	-0.037226084467	-0.139876265709	0.0520363779232	0.124984732262	-0.0565259656151	-0.0455458113695	-0.094010952814	-0.062101726491	0.0338330085524	0.311548697087	0.0311614272602	-0.101882063019	0.0750887556685	-0.0964642169522	0.266885988526	30.271098616	-57.1004083139	10.2646918486
4	9.4155898733	3.82569761733	-3.12396054162	3.43015380333	-1.73409526368	3.37766491749	0.276440958514	-0.791021574412	-1.00684349348	0.00519494744816	-0.106638870395	-0.0220777810376	0.604644996981	0.0446484561406	0.0264134468663	0.543759023365	-0.00550916871289	-0.0657000948994	0.249503980027	0.0806706453063	0.630630774738	29.1636151791	-79.4787618971	24.1757134859
5	4.42888636794	-0.84396238508	-1.41173415331	0.514788876094	-1.19892741005	6.50628724427	0.452376336403	-0.922733817009	0.744381750208	0.817878756642	-0.127407931065	-0.067102792412	-1.35759652064	0.669179046309	-0.668891270899	0.719635086084	-0.0461050925841	-0.0337976560684	0.428974498927	-0.140622350239	0.592007499801	39.1468627023	-12.4231807256	4.9516702726
6	4.35363050742	0.472967394265	-1.73272260719	3.1932901925	2.88704728117	3.70188870886	-0.158436648024	0.0598610998495	0.533897255017	-0.120443864197	0.151894049803	0.0116625015354	0.208017145451	0.240340904294	-0.153650202167	0.466747628186	0.0374867885972	-0.172655686768	0.200966607359	-0.117128335639	0.371659951467	34.5396098678	-22.4220364472	0.525458156679
7	4.58842809581	-0.744305474856	-0.735822508256	7.57318875429	0.320455455253	4.22076928708	-0.237746028885	0.21126326588	0.74939431793	-0.187333191212	0.142303724342	-0.385868745119	-0.68183423327	0.540709516115	-0.0873467462323	0.641821247774	-0.023575237869	0.0560295011808	0.305944490859	-0.0771158440568	0.80281606949	42.6720046223	-19.1173265238	-2.17517277207
8	1.79614905921	-0.679762129833	-0.998609848545	6.51945891783	-0.36528347864	2.20830818584	-0.168196081653	-0.0843470655748	0.376455397282	0.273267984456	0.13435336901	0.595086857343	-0.482385821306	-0.0344944665889	0.01514171338	0.644019133962	0.0966611093538	-0.157878395774	0.274854545022	-0.207592917119	0.771427263949	31.2020520987	-19.6397464854	3.31090611613
9	1.90505480374	2.2576903722	1.03726158268	4.09732115463	0.213619514123	1.29028421866	-0.0286787107262	-0.0228958677653	0.91498641396	-0.677145934022	-0.349393524971	0.466201329878	-0.694440491402	-0.478073123132	0.29932766471	1.30603802371	0.195616919433	-0.132170155594	0.491634429878	-0.109318449965	0.505948772539	21.5825886575	-22.2396118252	-14.579377183
10	1.94992551257	4.19375291843	-0.301318385868	9.15601709571	-0.784022614175	0.181622892682	-0.837365687865	0.0696003029703	0.429918719705	-0.328909307962	0.513243470601	0.793029262629	-0.983068403443	-0.777453807645	0.296031754361	1.20308322266	0.372072246584	-0.322050913177	1.11797917957	-0.22185680927	0.790996155972	4.94307022311	-11.4411544674	-4.97640491441
11	0.894466617746	-1.34564065758	-1.50699077474	2.03867686596	2.32933722598	2.8179709287	0.407610464614	-0.0402997871396	-0.396783854155	0.0692376127165	0.0821176126966	-0.297730414756	0.722172135077	0.00990629888609	-0.295073708852	0.889419049501	0.209588230368	-0.497079290748	1.01219333351	-0.253346007838	0.850430166532	11.2112998507	-21.5414001547	-8.92146503479
12	6.49572507845	-5.98106088969	6.33337962737	6.22150862045	-5.81861184587	7.74710332058	1.47594612933	0.119570111433	-1.29904290422	-1.72737924814	0.174294413702	1.34997528593	1.36764776203	0.180231846649	-1.49575227808	0.726998583182	0.0984922333283	-0.302447936421	0.776333936101	-0.201124362571	0.981564805843	20.3729219255	-32.392050891	-9.77366544244
13	2.10834967469	-1.11091650866	-2.03256763212	3.09233141592	2.22129161359	5.36701369926	0.221326234952	-0.193173265563	-0.384069409723	-0.847585719023	0.159953927382	0.329087433175	-0.914401421277	-0.294183918486	-0.115472203024	0.440784514547	0.147754198754	-0.161697003642	0.633818850895	-0.199196082705	0.552474681547	19.133528178	-19.9190009536	-0.96173880995
14	2.64820026154	-0.485197355517	0.708070306797	0.59502822629	0.585684109224	1.19961626291	-0.418114974589	-0.430313972195	1.70185395544	0.229897699228	0.178458603252	-0.528719492061	-0.476436637816	0.0493359147474	0.262879826787	0.425435487749	0.145659297324	-0.29089514956	0.576701755353	-0.340496727714	1.05128424922	20.3039550694	-13.9898572033	3.46996488169
15	5.62785580993	-5.4092351115	3.6437596916	5.20753620438	-3.59074351402	3.30801015958	0.353095364799	-1.21490823788	0.651915737838	1.85302953439	0.0721181479678	-1.64004346596	0.808588528773	-0.750299210526	-0.43099257702	0.966720409093	-0.050340248798	-0.250456992694	0.606235286069	-0.0295374436924	0.857270256674	13.4947997082	-24.9414896587	6.73139484262
16	2.5558388871	-3.03583384344	-3.86001548124	4.38781073903	4.60452015009	5.83005266134	-0.560346417364	-0.0619616628371	-0.283155940674	-0.87175474759	-0.751373474358	1.88482878097	-0.689019167051	-1.9635199911	1.55262328982	0.540136775949	0.132788176586	-0.0962956269404	0.743031834449	-0.259163618001	0.758640696643	10.2742064026	-25.8546111426	-0.873736350594
17	8.28487038145	-5.42310464652	-5.12093312776	4.61002098231	5.50160314485	7.52171246925	0.42377878905	0.339018163623	-1.49090286788	-0.887555759457	0.0669884437391	2.15562671876	0.0462160017717	-0.682982867617	0.25662728263	0.899575063108	0.200011185111	-0.105176878379	0.425136136408	0.0620272869809	1.1062475403	11.4728024102	-25.5180627407	-6.2476149523
18	8.40843556304	-1.89523274988	-1.97649713492	0.687496216857	0.956128361115	1.46190908914	0.171838743361	-0.327162211249	1.44224115851	0.699182056199	0.0129080296308	-0.948457821097	-0.22750958663	-0.0175656009462	-0.381898131795	1.22743179501	0.0556855805107	-0.348273862413	0.391346632801	-0.05532242562	0.957370511387	13.3392126975	-14.9574426046	-0.458615408475
19	4.96337338826	-4.01028712934	-3.76655298147	4.9030508207	2.28312171342	3.25211787914	0.696631035249	0.352572140075	0.0213489439832	-1.04833218377	-0.374793189033	-0.745526962909	0.241378814445	-0.71931201918	-0.205794435244	0.717425384957	0.0927528713142	-0.109432236307	0.505736647709	-0.264012133014	0.579411430095	25.6728908954	-25.3558743822	-7.14353105031
20	2.5598960234	2.06447169606	1.41538263197	1.77245559018	1.14788323151	0.783173217136	0.363596794629	0.608116849951	-0.849953694273	-1.29412034671	-0.198609581372	-0.247540017805	-0.209024270164	-0.447189572014	0.0760373097727	1.40391260999	0.183117824394	-0.343904510192	0.655665666352	-0.00749955079725	1.00643953068	8.60395724056	-6.18490822407	-6.54509290583
21	3.32939065894	-1.72585146725	-0.226899421587	3.2649205134	0.981131429193	2.18153895432	0.0899656896398	-0.249987735005	-0.333065623712	-0.249462197719	-0.0598448337014	0.87942632556	0.0502526084919	-0.284968133761	-0.154614159158	0.139099876468	0.0418407019186	-0.103503166296	0.431345222277	0.221893164813	0.350820508764	7.58430505678	29.8940541306	11.2731390751
22	3.5373287164	-1.99718710286	1.90655339071	6.37216677136	-1.69286336294	4.49190107758	0.26672585817	-0.180965076371	0.208841663917	-0.41075090561	0.00741266927807	0.278598905647	-0.00135368893719	-0.60657076292	-0.0680977346302	0.109049049102	0.0502161326474	0.0309853024819	0.328535291335	0.0432631938926	0.400829496846	19.3740548016	32.9165020074	3.8426122728
23	1.91676478951	1.02523862576	-0.425617336504	1.74576990893	-0.222253846406	0.918021258003	-0.00322300536612	0.0686436295315	-0.117111673671	-0.194382062823	0.339025735617	0.0856478381522	0.00298730195884	-0.437843145663	-0.239990724529	0.280802210745	0.111624732525	-0.173648946327	0.460732600728	0.0403887434886	0.432426529919	8.0283738435	30.7109383998	7.15320489842
24	0.718713885332	0.649542282977	-0.73791912946	1.08772371351	-0.213100283999	1.46377884928	0.134120828328	0.115003343166	0.115093121416	0.0487132329045	0.0778102192301	0.283271075101	-0.259348038785	-0.101583507242	0.0753474303875	0.316022946441	0.0686839984362	-0.114089095866	0.163421878317	-0.141572009313	0.421971059058	19.702951379	36.53289554	19.7331923546
25	0.859633175204	-0.215590665754	0.0721502866609	0.245379901793	-0.455553382666	1.07887609789	-0.0503466142209	0.0503596326316	0.180633058612	0.0393262040264	-0.111016291823	-0.200359096375	-0.079436776242	0.0598212430305	-0.0883824115893	0.139312451489	0.157752559507	0.0114021819176	0.188511898063	-0.203553885968	0.491830484099	25.9679539115	36.2934062627	22.8396726352
26	4.8847658412	2.02819667614	-4.35174568196	4.7894819599	-5.24836097369	6.87113939373	-0.933080059416	0.0129868825263	-0.594795981468	0.372331365427	0.183098034646	-0.79335199365	0.68248203367	-0.213259291148	0.616643755034	0.689650686051	0.194527037104	-0.153236927317	0.372409924902	-0.200743685584	0.961553721594	27.0349711152	-12.5142206269	34.5814503927
27	0.123184627878	-0.339986582681	-0.282653925995	5.18849961156	2.97465215108	1.78166511837	0.391679991574	0.177157755511	-0.423656307326	-0.22090209847	0.16466744838	-0.534967477321	0.562234706966	0.555001185175	0.0798478493604	0.488403128043	0.135194603102	0.0217107466656	0.295267658683	-0.175238605644	0.553255726045	29.0925951526	2.33802042009	25.8545034976
28	2.2598284902	0.468125316384	-0.473437396192	4.0771259903	-0.962000539852	2.85590588223	0.0626540503784	0.0994120322366	-0.470165045446	0.154441496359	-0.0484807672383	0.368931762747	0.579393441727	-0.217023716817	0.253132368496	0.726390415843	0.0410114746047	0.00505308202336	0.162525309016	-0.179486819869	0.646293489776	17.5733325846	-3.56854620109	38.6947704623
29	3.26694925157	1.55955030332	-1.47658194702	1.82121663608	-0.975182545027	3.02668145638	-0.55332656591	0.318833321398	-1.20993215859	-0.801014529418	-0.0401262840511	-0.149925344635	0.679578954918	0.128635249409	0.78756787599	1.18996004792	0.110043828767	0.00732720584789	0.310051531108	-0.137700949344	0.88733602474	31.7467910029	-2.12927661267	35.9906951055
30	5.90253098321	2.4290370839	-1.85093699213	1.23637324964	0.530344454442	7.63324255904	0.22195378934	-1.0864228567	-0.654643300658	0.994251501586	-0.569598726326	-0.457992543402	1.46892344224	0.750447631947	0.196806306189	1.01845554395	-0.0137200247509	-0.313556355659	0.418617603665	0.070242218949	0.590620089905	28.1613585551	-7.25852287601	40.1252227345
31	0.0205408875988	-0.299943537615	-0.136840244484	6.79123375091	3.88158427119	2.38254783747	-0.100761353159	-0.209029856443	-0.519837874051	1.52008102702	-0.471361810242	1.56262281493	0.682356822646	-0.611589180922	0.543958509039	0.885654144712	-0.0461968326896	0.31190531411	0.373099572564	-0.0299769902591	1.12763065298	16.5339298458	-13.0676786999	47.613872664
32	1.08198312058	0.943908404067	-0.304462181564	3.68905794645	-2.3269333602	1.56778509261	-0.0088776704423	-0.0699974803274	-0.708703534504	0.513171720513	-0.0433957853496	0.171407383593	0.266438486058	0.0113119548888	0.152243373828	1.05834077359	0.176305802359	-0.022086952581	0.289106903753	-0.0414176519914	0.840589583072	20.3509077006	-9.46142977082	32.1391490866
33	1.31084935938	-0.0166944237358	-0.545964828272	0.0563226927475	0.434326169516	3.4929866791	-0.301493477419	-0.071006767847	-0.38729835556	-0.558805219382	-0.034134312278	0.462082336885	0.972760130332	-0.62007172208	0.438795380668	0.798257882587	-0.0472272063197	-0.105504619722	0.42754206908	-0.205691337634	1.00275370745	19.8434872184	-5.13053735033	30.1984162264
34	5.05093781159	-4.28229446411	-3.42134038503	9.07591091149	0.302436630064	4.31660610039	-0.477665817025	-0.982442315521	0.101489901909	-0.0158825400607	0.05147330881	-0.155762422442	0.237450887404	-1.29502616337	0.449612644244	0.712709536418	-0.00598196418994	-0.142079527885	0.95519018755	-0.0357152993621	0.617924666794	0.474769327041	-2.725520458	36.1520305006
35	1.46165396421	2.45636786187	1.51207540892	4.20312058602	2.44678159716	1.66878453279	-0.334287432733	0.179093165449	-0.222265266028	0.525332977662	-0.598138361033	0.683892430284	0.252455251082	-0.82308061733	0.441153467752	0.760276593083	-0.0361462921387	-0.0981648843811	0.589559375644	-0.423428169446	1.18792777695	-1.85937666895	-4.53554547926	24.3274785993
36	1.05612335128	-1.00365710362	-0.215057888341	0.959940455916	0.119791611729	1.1860042993	-0.380282463453	0.0935864797178	-0.632160239689	0.131291288156	0.225390582794	-0.314938688208	0.764000236436	0.215246670248	-0.390040679658	0.736804189936	0.085829441071	-0.0586067753412	0.317805804708	-0.240596851013	0.764415073214	10.663485601	-8.77031475214	23.5813597317
37	3.01103466133	1.16199609771	0.0209879336831	3.99749705607	2.87093568201	2.30901197065	0.00820936171877	0.0114174896296	0.177111204534	-0.753972388491	-0.19396368253	-0.509331542705	0.114197407445	0.00244080128618	0.115805232726	0.809179708812	0.305203079675	-0.0211895539469	0.484124713843	-0.210763264147	0.847897410515	9.58100795209	-0.456136788804	15.5166869072
38	1.41548122529	1.78895752059	0.395464350367	6.89209769996	1.22469228327	5.77757213236	-0.422645672124	1.06016800768	0.82717524534	-0.0608079336509	-0.100303362763	1.14795638535	-0.550197860243	-0.477765461596	1.08089597821	0.716245550734	0.00727597584856	-0.500092071196	0.722975808941	-0.157072637305	1.25202674254	-0.0165733149114	0.266664916771	21.6612774578
39	5.88290704915	4.39568074097	4.10186022497	3.51368977628	2.70542426504	3.42237474059	0.464278616772	-0.1629682132	-0.126209907112	0.483368465772	-0.88293757992	-0.323798824481	0.422623070167	-0.328835003784	0.12862908183	0.64666186993	0.065880351244	-0.135899504239	0.536375249789	-0.321753728007	1.1945574513	4.47906796051	-10.2852836044	20.5244173399
40	1.80334872173	0.242958036474	-0.227249196923	0.7725499585	-0.41509183344	0.228571364756	0.188017570966	-0.270022478844	-0.559127664569	-0.165415109595	-0.222719793671	0.841417483596	0.702465803843	-0.968463671245	0.124124216143	0.463480615594	-0.247952415054	0.0867433423781	0.506742739882	-0.00103916178586	0.759553727013	8.59881821947	0.261442178253	33.5893283166
41	0.294649872399	1.00799241146	0.795246457647	3.93194990304	2.99281437263	2.29987332112	-0.56804828724	-0.245954962167	-0.557606428602	0.680618090491	-0.598163825499	1.16076450083	2.05020160716	-1.07517552302	1.35954533202	1.12580298971	-0.122603167511	0.467727329965	0.652767040896	-0.310197256879	1.01635678047	-2.97824139235	-19.905282005	21.8974910252

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 'D' and (resid 12 through 169 )	D	D	12 - 169	1 - 158
2	2	chain 'D' and (resid 170 through 219 )	D	D	170 - 219	159 - 203
3	3	chain 'D' and (resid 220 through 394 )	D	D	220 - 394	204 - 378
4	4	chain 'D' and (resid 395 through 412 )	D	D	395 - 412	379 - 396
5	5	chain 'E' and (resid 1 through 26 )	E	E	1 - 26	1 - 26
6	6	chain 'E' and (resid 27 through 60 )	E	E	27 - 60	27 - 60
7	7	chain 'E' and (resid 61 through 91 )	E	E	61 - 91	61 - 91
8	8	chain 'E' and (resid 92 through 121 )	E	E	92 - 121	92 - 121
9	9	chain 'F' and (resid 1 through 11 )	F	F	1 - 11	1 - 11
10	10	chain 'F' and (resid 12 through 20 )	F	F	12 - 20	12 - 20
11	11	chain 'F' and (resid 21 through 26 )	F	F	21 - 26	21 - 26
12	12	chain 'F' and (resid 27 through 34 )	F	F	27 - 34	27 - 34
13	13	chain 'F' and (resid 35 through 40 )	F	F	35 - 40	35 - 40
14	14	chain 'F' and (resid 41 through 50 )	F	F	41 - 50	41 - 50
15	15	chain 'F' and (resid 51 through 63 )	F	F	51 - 63	51 - 63
16	16	chain 'F' and (resid 64 through 69 )	F	F	64 - 69	64 - 69
17	17	chain 'F' and (resid 70 through 77 )	F	F	70 - 77	70 - 77
18	18	chain 'F' and (resid 78 through 92 )	F	F	78 - 92	78 - 92
19	19	chain 'F' and (resid 93 through 104 )	F	F	93 - 104	93 - 104
20	20	chain 'F' and (resid 105 through 110 )	F	F	105 - 110	105 - 110
21	21	chain 'A' and (resid 11 through 50 )	A	A	11 - 50	1 - 40
22	22	chain 'A' and (resid 51 through 80 )	A	A	51 - 80	41 - 70
23	23	chain 'A' and (resid 81 through 189 )	A	A	81 - 189	71 - 179
24	24	chain 'A' and (resid 190 through 281 )	A	A	190 - 281	180 - 264
25	25	chain 'A' and (resid 282 through 410 )	A	A	282 - 410	265 - 393
26	26	chain 'B' and (resid 1 through 26 )	B	B	1 - 26	1 - 26
27	27	chain 'B' and (resid 27 through 34 )	B	B	27 - 34	27 - 34
28	28	chain 'B' and (resid 35 through 67 )	B	B	35 - 67	35 - 67
29	29	chain 'B' and (resid 68 through 77 )	B	B	68 - 77	68 - 77
30	30	chain 'B' and (resid 78 through 84 )	B	B	78 - 84	78 - 84
31	31	chain 'B' and (resid 85 through 91 )	B	B	85 - 91	85 - 91
32	32	chain 'B' and (resid 92 through 98 )	B	B	92 - 98	92 - 98
33	33	chain 'B' and (resid 99 through 123 )	B	B	99 - 123	99 - 123
34	34	chain 'C' and (resid 1 through 11 )	C	C	1 - 11	1 - 11
35	35	chain 'C' and (resid 12 through 34 )	C	C	12 - 34	12 - 34
36	36	chain 'C' and (resid 35 through 50 )	C	C	35 - 50	35 - 50
37	37	chain 'C' and (resid 51 through 63 )	C	C	51 - 63	51 - 63
38	38	chain 'C' and (resid 64 through 77 )	C	C	64 - 77	64 - 77
39	39	chain 'C' and (resid 78 through 92 )	C	C	78 - 92	78 - 92
40	40	chain 'C' and (resid 93 through 104 )	C	C	93 - 104	93 - 104
41	41	chain 'C' and (resid 105 through 110 )	C	C	105 - 110	105 - 110

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