PDB-6sak: Structure of the OTULINcat C129A - SNX27 PDZ domain complex.

ID or keywords:

Entry

Database: PDB / ID: 6sak

Title

Structure of the OTULINcat C129A - SNX27 PDZ domain complex.

Components

Sorting nexin-27
Ubiquitin thioesterase otulin

Keywords

HYDROLASE / MET1-SPECIFIC DEUBIQUITINASE

Function / homology

Function and homology information

establishment of natural killer cell polarity / protein linear deubiquitination / postsynaptic early endosome / LUBAC complex / postsynaptic recycling endosome / regulation of synapse maturation / phosphatidylinositol-3-phosphate binding / endocytic recycling / nucleotide-binding oligomerization domain containing 2 signaling pathway / regulation of tumor necrosis factor-mediated signaling pathway ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Elliott, P.R. / Komander, D.

Funding support

United Kingdom, 2items

Citation

Journal: Nat Commun / Year: 2019
Title: Regulation of the endosomal SNX27-retromer by OTULIN.
Authors: Stangl, A. / Elliott, P.R. / Pinto-Fernandez, A. / Bonham, S. / Harrison, L. / Schaub, A. / Kutzner, K. / Keusekotten, K. / Pfluger, P.T. / El Oualid, F. / Kessler, B.M. / Komander, D. / Krappmann, D.

History

Deposition	Jul 17, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 2, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6sak.cif.gz	521.7 KB	Display	PDBx/mmCIF format
PDB format	pdb6sak.ent.gz	362.7 KB	Display	PDB format
PDBx/mmJSON format	6sak.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6sak_validation.pdf.gz	479.6 KB	Display	wwPDB validaton report
Full document	6sak_full_validation.pdf.gz	491.9 KB	Display
Data in XML	6sak_validation.xml.gz	37 KB	Display
Data in CIF	6sak_validation.cif.gz	48.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sa/6sak ftp://data.pdbj.org/pub/pdb/validation_reports/sa/6sak	HTTPS FTP

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Related structure data

Related structure data	3znzS 4p2aS S: Starting model for refinement
Similar structure data	2xla-2 4txy-2 1x8e-d 6qxp-6 4eki-d 5go3-2 4ty0-2 5tuo-3 4txz-1 5go3-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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	#60 - Dec 2004 Ubiquitin similarity (2) #234 - Jun 2019 MDM2 and Cancer similarity (2) #56 - Aug 2004 Caspases similarity (1)

Deposited unit

A: Ubiquitin thioesterase otulin

B: Ubiquitin thioesterase otulin

C: Sorting nexin-27

D: Sorting nexin-27

hetero molecules

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

1

A: Ubiquitin thioesterase otulin

C: Sorting nexin-27

hetero molecules

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

2

B: Ubiquitin thioesterase otulin

D: Sorting nexin-27

hetero molecules

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

Unit cell

Length a, b, c (Å)	54.645, 62.912, 72.017
Angle α, β, γ (deg.)	65.132, 85.976, 85.380
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

#1: Protein	Ubiquitin thioesterase otulin / Deubiquitinating enzyme otulin / OTU domain-containing deubiquitinase with linear linkage ...Deubiquitinating enzyme otulin / OTU domain-containing deubiquitinase with linear linkage specificity / Ubiquitin thioesterase Gumby Mass: 31894.590 Da / Num. of mol.: 2 / Mutation: C129A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: OTULIN, FAM105B / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta / References: UniProt: Q96BN8, ubiquitinyl hydrolase 1
#2: Protein	Sorting nexin-27 Mass: 10224.640 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: SNX27, KIAA0488, My014 / Production host: Escherichia coli (E. coli) / References: UniProt: Q96L92
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 268 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.7 Å³/Da / Density % sol: 54.49 % / Description: Large thin plates
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.8 Details: 19% (w/v) PEG 3,350, 200 mM Li2(SO4), 100 mM Bis-Tris pH 6.8

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Data collection

Diffraction	Mean temperature: 110 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.96861 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Dec 15, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.96861 Å / Relative weight: 1
Reflection	Resolution: 2→42.65 Å / Num. obs: 55998 / % possible obs: 95.6 % / Redundancy: 1.7 % / B_iso Wilson estimate: 33.68 Å² / CC_1/2: 0.989 / R_merge(I) obs: 0.088 / Net I/σ(I): 5.7
Reflection shell	Resolution: 2→2.05 Å / R_merge(I) obs: 0.531 / Mean I/σ(I) obs: 1.7 / Num. unique obs: 7167 / CC_1/2: 0.382

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Processing

Software

Name	Version	Classification
PHENIX	1.16_3549	refinement
PHENIX	1.16_3549	refinement
DIALS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3ZNZ, 4P2A

3znz

4p2a

Resolution: 2→42.65 Å / SU ML: 0.2458 / Cross valid method: FREE R-VALUE / σ(F): 2.03 / Phase error: 30.9879

	R_factor	Num. reflection	% reflection
R_free	0.2529	2674	4.78 %
R_work	0.2152	-	-
obs	0.2171	55971	95.53 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 53.45 Å²

Refinement step

Cycle: LAST / Resolution: 2→42.65 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5629	0	84	268	5981

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0031	5864
X-RAY DIFFRACTION	f_angle_d	0.5808	7977
X-RAY DIFFRACTION	f_chiral_restr	0.0412	904
X-RAY DIFFRACTION	f_plane_restr	0.0031	1024
X-RAY DIFFRACTION	f_dihedral_angle_d	7.6466	4650

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 (%)
2-2.04	0.329	161	0.3614	2784	X-RAY DIFFRACTION	94
2.04-2.08	0.3898	158	0.336	2746	X-RAY DIFFRACTION	94.84
2.08-2.12	0.3575	137	0.3216	2776	X-RAY DIFFRACTION	94.55
2.12-2.16	0.3314	146	0.2922	2789	X-RAY DIFFRACTION	94.56
2.16-2.21	0.2915	150	0.266	2760	X-RAY DIFFRACTION	95.04
2.21-2.27	0.3237	116	0.2617	2783	X-RAY DIFFRACTION	94.77
2.27-2.33	0.2639	106	0.2575	2854	X-RAY DIFFRACTION	95.02
2.33-2.4	0.314	140	0.2459	2779	X-RAY DIFFRACTION	95.08
2.4-2.48	0.331	130	0.2474	2819	X-RAY DIFFRACTION	94.98
2.48-2.57	0.2879	106	0.2432	2796	X-RAY DIFFRACTION	94.96
2.57-2.67	0.2914	126	0.2303	2815	X-RAY DIFFRACTION	95.46
2.67-2.79	0.2343	129	0.2271	2767	X-RAY DIFFRACTION	94.7
2.79-2.94	0.2601	135	0.2165	2802	X-RAY DIFFRACTION	95.33
2.94-3.12	0.2307	131	0.2148	2850	X-RAY DIFFRACTION	96.07
3.12-3.36	0.2583	162	0.213	2830	X-RAY DIFFRACTION	97.24
3.36-3.7	0.2189	135	0.1856	2859	X-RAY DIFFRACTION	96.77
3.7-4.23	0.2092	148	0.1736	2862	X-RAY DIFFRACTION	97.47
4.23-5.33	0.2008	209	0.1668	2782	X-RAY DIFFRACTION	97.43
5.33-42.65	0.2831	149	0.2146	2844	X-RAY DIFFRACTION	96.99

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	4.27678934469	2.10243305283	0.925926976262	1.92282096041	0.0445096535402	3.7192902406	-0.0849759293839	0.408529763434	0.375283319454	-0.107150768812	-0.0454482632071	0.254252805299	-0.133985296706	-0.834278980788	0.131843153481	0.442575727389	0.205321317264	0.0886970961456	0.733271920243	0.0951192800719	0.457260693216	-48.8476400912	102.582870333	-58.6402430439
2	5.7023901808	-3.38564571138	2.33831644819	8.00357996332	-4.44946780144	5.76054992752	0.331406021066	1.02707589766	0.350187458599	-1.27924981535	-0.265658410904	0.533750544561	0.0871321663228	0.0769276797674	0.00211069694342	0.405341818215	0.086702540349	-0.0478822308936	0.850767113059	0.131988867092	0.397648991172	-44.292840664	102.88171243	-69.9303663746
3	3.83073512038	1.14814247332	0.821399968112	4.40678496009	1.7406081114	2.60111322264	-0.0383307453217	0.239278490829	0.419008701166	-0.0575419469337	0.0378800506035	0.0717495372418	-0.0993296423394	-0.195392339741	0.0272327624511	0.37019590088	0.128220943876	0.0410090858102	0.498209744773	0.111178395856	0.302948671157	-36.4821020024	105.046781046	-52.3429794806
4	3.80238127317	2.26835399344	0.288053036587	2.99205136203	0.831372924133	2.98596133137	-0.102328883318	0.376233442972	-0.349227678663	0.209953051281	0.308587398159	-0.54585777184	-0.188466325517	0.734537666998	-0.258559627731	0.397097399097	0.0855436374329	-0.0554450437956	0.524194247313	0.070578578366	0.355636601394	-16.2632165073	106.918715324	-41.9543192239
5	2.18917846088	1.24188718049	0.431650988781	1.75247353777	-0.600378229746	5.89537186499	-0.806129678583	-0.787129349448	0.823370510728	-0.106435051123	0.159419682607	0.490609783173	-0.557916367158	-0.7021194096	0.541906453179	0.712873070932	0.057023636052	-0.0062821093654	0.459894187039	-0.0771239673477	0.661094457871	-23.8089064805	123.373627617	-41.0026128957
6	3.87266590024	3.55877596296	0.737714275275	9.19256580703	2.05923125194	4.44095421975	0.0435690408435	0.0175593096589	0.235715867519	1.01559579432	0.2185221538	-0.0801826847966	-0.228698727492	-0.0716576987734	-0.25531248237	0.484086046804	0.14244436838	0.00494944386864	0.373510833452	0.0525281132095	0.278437478733	-23.9071420393	108.091676462	-37.2949378395
7	2.64581383165	0.538024565243	0.397371374095	2.178084532	-0.687868445734	1.17280065656	-0.194764057012	-0.106116120507	-0.162643155319	0.14138452532	0.420522839667	0.317006164734	-0.181971638606	-0.354312280634	-0.115644689105	0.414669420049	0.0526800983761	0.0422631788868	0.489484259216	0.0620702167776	0.254770813269	-36.5269499542	98.492623278	-42.5641771706
8	7.37894025091	2.77267555466	-1.9711587105	3.46057039674	-1.75644694447	3.78889621846	0.230446897304	0.360162017459	0.455673839301	0.298559337919	0.0559360522518	0.171774905222	-0.329486531432	0.101092695875	-0.179161398545	0.412333275677	0.0653338827096	-0.0182303862077	0.362684181608	0.0346308511631	0.328418106131	-20.4244215266	114.807818542	-48.2875751622
9	2.24156775083	0.67064453931	-0.145310706818	2.6681155322	1.62547959387	3.52853069166	-0.114816083118	0.503115387164	0.619080250303	-0.230427282885	0.249681506326	0.196424442561	-0.874514619035	0.170457682256	-0.132648497301	0.561871423201	0.0344213945558	0.0218595184437	0.587601697713	0.186584099652	0.470057609093	-21.8396623442	119.842133551	-56.7945045923
10	1.21973238417	1.07093952803	1.4583766585	2.17968856445	-1.08930897699	6.26323266537	-0.0956121229114	1.10703542027	0.323286730307	-0.211244585904	0.457790750331	0.208132587735	-0.289786994081	0.0295405602539	-0.134819621485	0.273515322058	0.036056621152	0.0311733684231	0.788479118721	0.167291774013	0.275425279568	-30.5906262572	105.850300586	-65.045399139
11	4.77870655855	1.12311361256	-0.82289535747	2.70996037874	0.64684888195	1.49252533612	0.033595691989	0.605922250445	-0.131737550697	-0.172240874831	0.0622895636983	-0.0311726350999	0.0457551716954	-0.0242570756424	-0.0691927125299	0.396046101946	0.135790267482	0.0136560965676	0.682596393868	0.0499128538679	0.245656754394	-32.9046927865	99.4638857916	-60.5459564413
12	4.57354522803	-1.88385179505	0.63216615256	3.32103228045	0.503604978112	4.47454104016	0.202890865058	-0.124503474531	-0.0649893388847	0.0284632324669	-0.244916051116	0.406710874552	-0.264789530703	-0.806727478911	0.0170171448511	0.243881443177	-0.00885937830506	-0.0239805267823	0.365898875952	0.0388484934015	0.312434681558	-21.4373342142	87.6815615028	-20.6818990352
13	2.95157167032	-1.22603763135	-0.768858501316	4.10199730538	0.240180787774	4.43724718127	-0.103914872125	-0.967884907611	-0.48616706973	0.465128811281	0.202409690866	0.065260356036	0.109491086765	-0.44799093436	-0.0239711043743	0.164294363501	-0.0143806881973	-0.00248910930924	0.417073313887	0.0931769159951	0.30719526245	-14.7336577578	86.454324156	-17.5466669327
14	4.59061448561	0.394294795444	-0.26021582629	0.78295678507	-0.639350338615	2.76750043384	0.194069745094	0.176053402861	0.19845216744	0.0391055798869	-0.0600089901566	-0.208319471096	-0.0986934642389	0.0464736092298	-0.158613542968	0.330045571897	0.0832281033643	-0.000259801535112	0.342249759366	0.0120587804355	0.316263850677	0.716973266453	87.705008705	-32.1776537789
15	1.86175048173	0.0593101362648	-1.38709277982	7.61492601307	-2.87842496642	4.50578595256	0.103100420566	0.680678755909	-0.200581228747	-1.31313851577	-0.169698820398	-0.788121615844	0.851319306227	0.293808977694	0.0958914678865	0.547069141029	0.185330203597	0.0579776539475	0.406056203266	-0.0232694443905	0.495700022129	11.5160370087	71.2422707656	-39.2458429786
16	3.55366771639	-0.887343436328	-0.266051346423	5.88069531619	0.4434742912	3.54768973623	0.139269227169	0.14579684019	0.0706818301318	-0.453250891833	-0.140923389059	-0.00881232833166	0.0926291069549	-0.0850016854771	-0.0217868392033	0.428881660108	0.137731054786	0.0136286520103	0.42548812211	0.0268719436892	0.227780404303	-2.63385125633	87.6999543091	-39.7433402438
17	8.10745271558	-1.98040435439	1.36364933658	4.86947113395	-0.469942012464	5.32493419621	0.195462960676	-0.237269638635	-0.299657201839	-0.210403854375	-0.176547312739	-0.099497677144	0.465077643742	0.538557104285	-0.0878878166647	0.324026556642	0.108959690205	0.0197722977148	0.293133235423	0.00259379755805	0.257099917221	6.92110412509	75.3822910222	-31.5776711825
18	3.37578145774	-0.772130114135	-0.033654973505	1.8294355203	1.46747767956	3.93651770394	-0.257041793315	-0.677148381142	-0.916193546358	0.642222785376	0.254102361843	-0.212360172376	0.884426331787	0.517555315342	0.0647409442314	0.5044946979	0.196753643469	-0.0138589946081	0.53761777133	0.116198088643	0.494693575336	10.243860752	68.4809407758	-21.1753210428
19	4.10454148076	1.33652040074	-1.43876767262	6.99916066853	0.178302706199	2.53593020984	-0.0511558573211	-0.130956344802	-0.84223461237	-0.0203140233244	-0.0530252180313	0.0540208991518	0.369551859417	-0.0610765377567	0.0860431761908	0.368931561108	0.0895817576883	0.00784369947875	0.367240753454	0.0740240505643	0.420517026307	1.07418145339	73.7774330926	-25.0594658763
20	5.68599647095	-1.78612672708	-1.94948978886	2.40216736804	0.0311720327643	4.88623288888	-0.586882262951	-1.77484714251	-0.439257898932	0.529906232601	0.51789406921	-0.0985383509189	0.186156930198	0.340111227926	0.210298664398	0.29274669336	0.0163684558888	0.0173889389746	0.525026415211	0.117201227453	0.26015405467	-3.61445709372	84.4526433523	-14.0652911106
21	4.61599524379	-0.939471909588	0.497642350494	2.11238650636	0.885987908851	2.10097306106	0.0872918606999	-0.461266853976	0.126896264249	0.228970246406	-0.0569872515063	-0.017604162892	-0.149232356797	-0.154366289199	-0.0243309333849	0.326871648978	0.0546235704936	0.0282509130651	0.443659118918	0.0350045526574	0.217375550262	-5.94493287972	90.5517987285	-19.3692439877
22	4.37675015596	-4.84861856138	-2.3827661761	5.39774282095	2.37411362382	5.25078037932	-0.251068763938	0.643950872936	0.0794202281828	-1.11339324488	0.851990452186	-0.42803513136	0.620505122255	0.0334280786916	-0.456159589898	0.763473190247	-0.219779150019	0.249972497814	0.990699945487	-0.57684040032	1.09354154302	-58.6044605391	78.4644761634	-64.9558492432
23	4.47838871157	1.81791092377	4.01168114762	4.81182590643	-0.300651735858	4.50204727832	-0.42359243918	1.81540385289	-1.13219373055	-0.578745482719	-0.238565837381	0.158473049971	1.59784243853	-0.285981365622	0.250278190191	0.752715095874	-0.166331809185	0.220435602268	1.07537635194	-0.475976244303	0.571554826057	-47.2532758995	78.2129584709	-71.5238971786
24	8.50765206322	-0.908849118643	-3.47221872505	0.8315369678	-0.167818522991	7.08629042304	-0.294956936265	-1.49625948961	0.19130969746	1.46118927026	0.205643683191	-0.631459585522	1.4414139962	1.94871832244	-0.133643912333	0.78958879475	0.220704485937	-0.0547852692659	0.887022855121	-0.106713795512	0.351965823536	-41.329553576	86.8964891331	-52.10035172
25	1.10288410574	-0.0774715075701	0.673149180244	1.85290201518	0.51765594272	4.201654331	0.530121006379	0.855026151674	-0.393059499949	-0.250052224348	-0.302392715493	0.343967990196	-0.762033755037	-1.80731740021	-0.0216757731405	0.484813001656	0.173862300934	0.0602652514641	0.783686802048	-0.0546301604711	0.345229191017	-51.0030325547	89.4293003246	-57.2161440649
26	0.831329715335	-0.347387723036	-0.778218678169	2.97624162257	-1.17709264299	4.46638218836	0.885699311902	0.86393928066	-0.672168073742	-0.568058335225	0.351181784517	-0.273729251185	1.30118008679	-0.0958421405515	-0.825369982356	1.07854502257	-0.0838801677583	-0.292164235035	1.64150779082	-0.614268378858	1.01845996047	-54.3425420822	80.9576293408	-76.5352869679
27	5.27828435773	-0.396586774804	1.03524829121	7.44224659348	1.12150801029	5.82710687562	-0.200264819186	0.424211311277	-0.369894937712	-0.231597134418	-0.0185690547372	0.969470826946	0.361859683756	-1.38133874568	0.296619851333	0.427285750661	-0.0530189666287	0.0762269521135	0.919182181105	-0.159746095241	0.562802675059	-53.2107922675	84.2129520748	-62.9712560662
28	4.3814476011	1.66867776971	-0.563462674406	1.35810641026	-1.78957555006	3.39215627457	-0.308228404906	-0.179239830023	-1.2943352084	0.423319633782	0.0371571313268	0.137691171887	0.820035442425	0.0101234633204	0.216911834045	0.717799416013	0.124709068959	0.173837425433	0.470283272723	-0.0710656028467	0.677160759047	-45.6786379802	76.5323229482	-58.3453325134
29	5.15741156391	-0.987786598338	0.698518183751	6.20627432077	0.546166780907	4.9934103796	-0.146859802134	0.431174533105	-0.978426874125	0.453865813258	-0.0990426809876	-0.238407193608	0.747277279617	-0.656973371277	0.107387481053	0.759308476474	-0.298346743568	0.289220223598	1.07530416772	-0.381926491559	0.853888380301	-54.6166391365	76.3045364362	-63.8865339431
30	9.22790062678	5.27151398044	4.93140106159	9.08996934788	4.58389053402	3.16120739785	-0.020620356746	-1.34459187015	0.861159250466	0.436687522539	-1.49399517808	1.27469531673	-0.155114431784	-2.34764141213	1.56568601686	0.492441369372	0.137436066457	0.059045522152	0.689355986526	-0.153677052714	0.540572437528	-32.159236833	110.591983353	-14.0373675205
31	4.99409789745	-1.04619634561	0.523485025656	4.75802793229	0.294567412174	4.17576315044	-0.0309179185648	-0.409282607165	0.436456032293	-0.19674627751	-0.191025294895	-0.15325048912	-0.982716760892	-0.0440095491725	-0.136643707686	0.354388012144	0.0128666653282	-0.00721352688288	0.357799242603	-0.115750364775	0.389806096023	-17.9747046678	108.015766902	-16.2831941938
32	2.08677509116	-0.168046636171	1.46385253893	3.16378894333	2.06188393579	2.56567577127	0.199495673224	-0.311244790609	0.271116007154	-0.101872485766	-0.121600882674	0.376212117401	0.112120235638	-0.947624552689	-0.0792575667424	0.418117848192	0.0842490427921	-0.00739705739211	0.494923165773	-0.0187565507017	0.344354225551	-23.86154334	100.383171764	-22.6246905568
33	3.37995893842	-1.80730893707	-2.30856179493	3.39458844708	3.38621470987	3.45085212521	0.152450598764	-0.611897472459	-0.386153758751	0.598925300924	-0.104000407352	0.347758658002	-0.148306839329	-1.27860558845	0.182663748681	0.612687344372	0.243074868286	0.061330517607	0.8431433704	-0.156891799119	0.345835721201	-27.7297687094	106.010381057	-6.6871120964
34	5.91314140421	-1.54810253214	-1.5287743021	4.08177422698	-1.10840754019	3.1114577796	0.0907804679847	0.197246037071	0.616660587273	-0.120837112479	0.00400922150461	0.114615994123	-0.861373960842	-0.452852892741	-0.160231725877	0.609040052173	0.151870079198	0.0106434900487	0.441469193343	-0.0206652904754	0.372063229919	-22.7812194765	112.034907467	-19.4029623114

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 79 through 100 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 101 through 115 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 116 through 140 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 141 through 164 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 165 through 180 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 181 through 204 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 205 through 222 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 223 through 249 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 250 through 297 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 298 through 319 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 320 through 352 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 80 through 100 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 101 through 128 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 129 through 151 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 152 through 184 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 185 through 222 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 223 through 248 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 249 through 275 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 276 through 298 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 299 through 319 )
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 320 through 352 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 40 through 47 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 48 through 58 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 59 through 67 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 68 through 84 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 85 through 93 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 94 through 104 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 105 through 123 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 124 through 134 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 40 through 47 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 48 through 67 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 68 through 84 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 85 through 99 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 100 through 135 )

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