PDB-6wae: Crystal Structure of 6X-His tagged SmcR

ID or keywords:

Entry

Database: PDB / ID: 6wae

Title

Crystal Structure of 6X-His tagged SmcR

Components

LuxR family transcriptional regulator

Keywords

TRANSCRIPTION / quorum-sensing / transcription factor / DNA-binding protein

Function / homology

Function and homology information

transcription cis-regulatory region binding / DNA-binding transcription factor activity
Similarity search - Function

Biological species

Vibrio vulnificus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.13 Å

Authors

Newman, J.D. / Russell, M.M. / Gonzalez-Gutierrez, G. / van Kessel, J.C.

Funding support

United States, 1items

Citation

Journal: Nucleic Acids Res. / Year: 2021
Title: The DNA binding domain of the Vibrio vulnificus SmcR transcription factor is flexible and binds diverse DNA sequences.
Authors: Newman, J.D. / Russell, M.M. / Fan, L. / Wang, Y.X. / Gonzalez-Gutierrez, G. / van Kessel, J.C.

History

Deposition	Mar 25, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 17, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jun 30, 2021	Group: Database references / Derived calculations / Category: citation / citation_author / struct_conn 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 / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry
Revision 1.2	Oct 18, 2023	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
Revision 1.3	Oct 30, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6wae.cif.gz	419.5 KB	Display	PDBx/mmCIF format
PDB format	pdb6wae.ent.gz	287 KB	Display	PDB format
PDBx/mmJSON format	6wae.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6wae_validation.pdf.gz	490.5 KB	Display	wwPDB validaton report
Full document	6wae_full_validation.pdf.gz	505.9 KB	Display
Data in XML	6wae_validation.xml.gz	35.1 KB	Display
Data in CIF	6wae_validation.cif.gz	49.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wa/6wae ftp://data.pdbj.org/pub/pdb/validation_reports/wa/6wae	HTTPS FTP

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Related structure data

Related structure data	6wafC 6wagC 6wahC 6waiC 3kz9S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3kz9-1 6wag-1 3kz9-2 5wm9-2 5d1w-1 5x3r-2 5b4w-5 5d1w-3 4icy-d 6wai-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

Deposited unit

A: LuxR family transcriptional regulator

B: LuxR family transcriptional regulator

C: LuxR family transcriptional regulator

D: LuxR family transcriptional regulator

hetero molecules

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

1

A: LuxR family transcriptional regulator

B: LuxR family transcriptional regulator

hetero molecules

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

2

C: LuxR family transcriptional regulator

D: LuxR family transcriptional regulator

hetero molecules

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

Unit cell

Length a, b, c (Å)	78.161, 99.323, 129.528
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

#1: Protein	LuxR family transcriptional regulator / SmcR / SmcR-like protein / TetR/AcrR family transcriptional regulator / VvpR Mass: 25917.363 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio vulnificus (bacteria) Gene: smcR, vvpR, CRN32_08135, CRN52_17705, D8T54_02235, D8T65_23975, JS86_16400 Production host: Escherichia coli (E. coli) / References: UniProt: Q9L8G8
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 352 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
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: 2.42 Å³/Da / Density % sol: 49.28 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 0.2 M of Lithium Sulfate, 0.1 M Imidazole buffer pH 7.6-8 and 6-10% PEG3350 PH range: 7.6 - 8.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 4.2.2 / Wavelength: 1.00003 Å
Detector	Type: RDI CMOS_8M / Detector: CMOS / Date: Mar 15, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.00003 Å / Relative weight: 1
Reflection	Resolution: 2.13→78.82 Å / Num. obs: 57324 / % possible obs: 100 % / Redundancy: 7.1 % / B_iso Wilson estimate: 35.26 Å² / CC_1/2: 0.999 / R_pim(I) all: 0.055 / R_rim(I) all: 0.147 / R_sym value: 0.137 / Net I/σ(I): 7.1
Reflection shell	Resolution: 2.13→2.16 Å / Redundancy: 6 % / Mean I/σ(I) obs: 1.1 / Num. unique obs: 2841 / CC_1/2: 0.618 / R_pim(I) all: 0.684 / R_rim(I) all: 1.688 / R_sym value: 1.539 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.15_3459	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3kz9

3kz9

Resolution: 2.13→66.92 Å / SU ML: 0.2862 / Cross valid method: FREE R-VALUE / σ(F): 0.31 / Phase error: 28.905

	R_factor	Num. reflection	% reflection
R_free	0.2553	2946	5.15 %
R_work	0.2106	-	-
obs	0.2129	57220	99.78 %

Solvent computation

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

Displacement parameters

B_iso mean: 51.88 Å²

Refinement step

Cycle: LAST / Resolution: 2.13→66.92 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6556	0	33	352	6941

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0065	6712
X-RAY DIFFRACTION	f_angle_d	0.7027	9101
X-RAY DIFFRACTION	f_chiral_restr	0.0433	1023
X-RAY DIFFRACTION	f_plane_restr	0.0045	1180
X-RAY DIFFRACTION	f_dihedral_angle_d	1.8146	3148

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 (%)
2.13-2.16	0.4168	143	0.3433	2548	X-RAY DIFFRACTION	99.48
2.16-2.2	0.322	135	0.3168	2545	X-RAY DIFFRACTION	99.48
2.2-2.24	0.3193	155	0.2858	2526	X-RAY DIFFRACTION	99.59
2.24-2.28	0.3291	134	0.2726	2543	X-RAY DIFFRACTION	99.66
2.28-2.33	0.294	146	0.2634	2550	X-RAY DIFFRACTION	99.78
2.33-2.38	0.2931	142	0.2529	2556	X-RAY DIFFRACTION	99.78
2.38-2.44	0.2773	128	0.2402	2567	X-RAY DIFFRACTION	99.89
2.44-2.5	0.2979	128	0.2373	2552	X-RAY DIFFRACTION	99.85
2.5-2.56	0.321	144	0.2368	2552	X-RAY DIFFRACTION	99.89
2.56-2.64	0.3468	128	0.2396	2583	X-RAY DIFFRACTION	99.85
2.64-2.72	0.2694	129	0.2228	2577	X-RAY DIFFRACTION	99.85
2.72-2.82	0.2573	137	0.2132	2601	X-RAY DIFFRACTION	99.74
2.82-2.93	0.2299	144	0.219	2546	X-RAY DIFFRACTION	99.93
2.93-3.07	0.2688	131	0.2305	2588	X-RAY DIFFRACTION	100
3.07-3.23	0.2831	133	0.2283	2603	X-RAY DIFFRACTION	99.93
3.23-3.43	0.3071	132	0.2118	2613	X-RAY DIFFRACTION	99.85
3.43-3.7	0.2624	141	0.1909	2600	X-RAY DIFFRACTION	99.93
3.7-4.07	0.22	160	0.1831	2584	X-RAY DIFFRACTION	100
4.07-4.66	0.1995	139	0.1567	2637	X-RAY DIFFRACTION	99.93
4.66-5.87	0.2414	158	0.183	2638	X-RAY DIFFRACTION	100
5.87-66.92	0.1957	159	0.1906	2765	X-RAY DIFFRACTION	99.05

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	1.49707892267	-0.590320364399	-2.45696083065	0.77684754665	1.75352422831	5.06306513064	-0.286842733129	0.217971037124	1.58984336926	0.182552657837	-0.259049068434	-0.0899780607352	0.537357117862	0.0241172050829	0.0641075193429	0.942588030649	0.0519148961286	-0.248134550021	0.74648749099	-0.0988592512503	0.836885552478	37.1508072121	37.209280392	-1.99408551854
2	2.10439692038	0.323259678257	0.680341792803	4.07406846824	0.995023488807	0.966877139473	0.115208969	-1.04643082395	0.802803040383	-0.0279457807063	-0.746535656005	0.229291975925	-0.230700615112	0.114489696687	0.0420177264207	0.499617201216	-0.164094066549	-0.0723850881524	0.421396004519	-0.15625073348	0.492504243768	33.5552325461	26.8807303487	-2.00385656294
3	1.82133479926	1.16476939138	-0.385347547592	3.15806908346	2.93052826303	4.51586704334	-0.0937479385478	-0.00614257173396	-0.467877200274	-0.147754802385	-0.173828806875	-0.897564195641	0.705325182134	0.78616225395	0.202665879286	0.623549581168	0.0721882391988	0.0382993809221	0.701676224004	-0.148355157877	1.06612258687	42.4860422446	17.3256151863	-7.29839934176
4	0.954383171638	-0.111789929253	0.676452573577	2.31005294078	-1.49964754288	1.33901952065	0.545120311325	-0.788147593293	-0.0459589857626	0.537172339786	-0.820250932265	-1.28671486433	-0.898281179126	0.440670295042	0.121092094115	0.681770091466	-0.157636048949	-0.0471832346238	0.834272800608	0.0840141122848	0.596804203087	42.327224418	26.6167274792	1.01843128272
5	5.38755716432	1.14932492788	2.22361028795	1.40467928657	0.375747383744	2.51656301413	0.172139054169	-0.857033783506	0.020092344006	-0.0708840767945	-0.166357223766	0.0198491345009	-0.271724284159	0.0933800753445	0.0644129363951	0.449367159989	0.0170500187547	-0.0537988172459	0.435295847682	-0.124007443567	0.409772606412	25.3376090859	16.925740562	-1.37099386511
6	1.15088289796	0.377333329866	0.219647124199	1.73474827573	-0.298493089822	1.80406492751	-0.0589880603958	-0.130590590742	0.221564929242	0.238561934189	0.0188294986139	0.120030358668	-0.27997643385	-0.0338525340258	0.0527408222209	0.329960553771	0.0619246963573	-0.0122022738	0.26956881501	-0.0813290006048	0.288221009349	19.4304177302	10.8910801451	-8.50826269761
7	4.34092513656	0.775495870621	-0.450688811268	2.1895573718	-0.114602213361	1.72023150236	-0.108923439155	0.15282929998	-0.19342553878	0.0542177006573	0.0308822094952	0.078982786027	0.020171281812	-0.225810059002	0.0451010597687	0.314290403511	0.0129546929238	-0.0442171052919	0.317854096985	-0.0346690517627	0.316861997114	17.2365305148	4.25368290374	-14.2993830931
8	2.0161202343	-0.88899687079	0.886563078184	1.39129973324	1.07284735894	2.01157387796	-0.134815326976	0.174799185625	0.433306809862	-0.236227848918	-0.101361053248	0.140744095561	-0.104913048013	-0.224508988667	-0.0119481643492	0.323679350885	0.0827561622497	-0.0586481583755	0.454110892026	-0.0364385173145	0.403216930422	11.3132166052	7.48711461916	-23.418674505
9	2.75686485103	1.11658375307	-1.08573116972	0.912931537808	-0.833807239629	4.47209388382	0.287451110655	-0.515636166134	-0.179346230998	0.817460621811	-0.362442708622	-0.592919850703	0.0712168044025	0.242472272784	-0.0660819356326	0.560145493747	-0.0468217206138	-0.0138516125911	0.713026851609	0.110324818415	0.610840578755	60.2094163841	-3.15130288481	-11.812140842
10	6.69849213795	-0.835781371579	-1.53475698062	3.01818347464	-0.00696709503618	2.84487922953	-0.183682680742	-0.483746688165	-0.807876798839	0.0510261700899	0.0831951401731	-0.0378491915279	0.275696498699	0.303095759507	0.167400685501	0.290948132353	-0.0667236523493	-0.0445262934817	0.507099271033	0.0260954925478	0.352636118221	53.1567622288	-0.315874803446	-18.2376040412
11	2.2117297379	1.19875021779	0.707009654753	2.17567812059	-0.937175969772	1.69614644769	-0.0701241436643	-0.826770218661	0.476036377764	0.273816787511	-0.131383082472	-0.353211276328	-0.531112822353	0.880695184567	0.0956084956946	0.376925969308	-0.0640478669048	-0.0284697628937	0.465993523701	0.00354754638216	0.402055990445	57.5833154652	7.02199971646	-17.0986268923
12	4.78947931368	3.3055616759	0.200485824059	4.27503060427	0.410628921606	1.3827530428	-0.248950311796	0.763792673066	-0.354518514552	-0.153022246289	0.354191060812	-0.69442968441	-0.0521088231731	0.336597365727	0.0657595870284	0.285527360501	-0.0187946064102	0.0352755938385	0.718508418671	0.0377999986821	0.353532714301	43.6321814897	0.773227448988	-26.7110853145
13	1.83308757958	0.253395063883	-0.191317277192	1.90403608052	0.381709622143	2.4949736341	0.403491721918	0.515673730245	-0.974528397049	-0.281224729714	0.166016508463	-0.0961623778987	0.319742608118	0.112469794014	-0.012510934745	0.367537865256	0.00918687089196	-0.00709304053319	0.279826011555	-0.0405288664778	0.364039995238	27.4732935185	-10.3437006535	-24.3098954019
14	2.69490908309	-0.305724238008	0.00925199181817	2.8298515863	-1.19048664358	2.00056189007	-0.0896594742171	0.056872808712	0.325048580054	0.0366880604803	0.149814855913	-0.180560444306	-0.286426675817	0.393197989293	0.0578339998683	0.29424091229	-0.0360990250163	0.0168236437884	0.54926412893	0.0293595496866	0.300331735164	38.265837223	6.03129951271	-21.7117434278
15	7.71044193831	0.915265497866	-0.173379520237	1.1830796513	-0.910127826523	1.13383346857	-0.265671272	0.759538295506	0.194406660397	-0.144880261373	0.0141388987048	0.0158528352076	0.0352920485045	0.323468484476	0.0197806693152	0.352729734069	0.0297490639833	-0.0091562415269	0.686702747766	0.00881652787606	0.278844329695	26.1787244635	-0.985170107551	-34.6529787157
16	3.09259427887	0.651533372572	1.63895807495	0.812811848051	-0.578730414455	3.0809998125	0.140628690258	0.665328825849	0.0107108894027	-0.146558779734	-0.055098282744	0.0182698645754	0.248366954586	0.425711709789	0.0115982313689	0.324199110021	0.0768163069289	-0.00998339809502	0.375666682723	-0.0494351081212	0.265226522391	22.7516516768	0.661660595549	-24.9801465317
17	1.15921197226	0.538694402662	1.06759507316	0.938197114581	0.361811628069	1.55863323979	0.105472875606	-0.152870703627	-0.248468578315	0.15631298056	0.065647080703	0.0785669739795	0.0316368325302	-0.0197900141587	-0.0132907092787	0.323104890169	-0.0457838064471	-0.0154919053068	0.271936205769	-0.062298497576	0.330716007446	23.6697956154	-7.85191952457	-11.9651908658
18	1.23283540667	-0.787758288123	-1.07695834541	4.87022412844	6.09208957942	7.5811809484	-0.241800908705	0.303999578314	-0.339693463893	-1.01501710583	0.163920375293	0.799953885832	0.654097000744	0.038081216636	0.0960957693843	0.641734374483	-0.0214432693278	-0.105884982817	0.470733318253	-0.0806633390577	0.444557433987	12.3332756206	-8.68501413077	-28.9561144966
19	1.96467357968	0.596446808109	0.0838959131933	1.50928275885	-0.698362640382	0.409116060774	-0.257365041408	-0.0886666237514	0.123581906395	-0.219423187096	-0.0602578088749	0.573268792322	0.22819088341	-0.798224644392	0.073291083939	0.471155794368	-0.0602058151927	-0.0254379044519	0.353211308866	-0.132253142652	0.384384351263	20.5580584039	-15.7243996546	-2.34948840284
20	1.23289902979	0.655911233169	0.624716993404	5.50919739004	2.66014083036	3.37592920172	0.0705610781428	0.066621110759	-0.152508014473	-0.10502979254	-0.221062345566	0.206501893956	-0.314759674817	-0.346567203669	0.054853031162	0.318359638229	-0.0738701241161	0.00743443591307	0.310189460274	-0.0793381205209	0.356831845206	15.8941134689	-24.5605352412	-1.48367956758
21	1.66416477641	1.15664134097	0.51091588637	1.96167101509	-0.0903517880287	1.00749267848	0.342624953039	-0.464345881859	-0.280152688329	0.174711077154	0.0194476874885	-0.540232122797	-0.101101073671	0.216442708968	-0.0109027001846	0.305672682453	-0.0654083256717	-0.0613334302988	0.453279407834	-0.0528331993346	0.395547930835	22.9957125509	-26.6335715995	2.7946111781
22	6.94105605542	1.12877714926	3.69415340489	1.64641266739	0.266266972505	3.48971769795	0.16516006256	-0.94883890823	0.462541030022	0.326015111888	-0.189819450953	0.0582869465317	-0.203527650265	-0.525967733195	0.0510308463581	0.339927507644	-0.0556385827747	-0.00175613670346	0.257693385864	-0.108216489059	0.260443267945	6.54187673064	-33.5393255137	0.0260322584969
23	3.73147843154	1.15235197167	0.556835901181	1.85031495354	0.0486746636406	1.48957654877	-0.0730673985331	-0.274496897164	0.515332406685	-0.144222013532	-0.0263830140546	0.275948801541	-0.173053491082	-0.0225531376189	-0.0569458655695	0.336892606849	0.0372786967549	-0.0254009494383	0.205945860884	-0.0346802314056	0.320334244156	-7.10152330035	-35.8074153689	-14.0743390956
24	2.86448230563	0.195195434297	0.887160794274	3.77785890185	-0.607042970134	2.79859449197	-0.122990316626	-0.177102068929	0.298944114092	-0.581103524977	0.273112431544	-0.645543160671	-0.0761833809765	0.364474665661	0.045108380691	0.352230800902	-0.0645533294293	0.0224066694487	0.279942022495	-0.0520433172058	0.340199512138	9.1652690038	-33.6491165287	-9.11521366453
25	6.49906715445	2.28929842612	0.455435249093	2.65063602721	2.92933367077	4.2062604937	-0.106306871339	-0.10084986467	-0.103151422523	0.322270979857	0.099289903206	-0.828109289854	0.272771338635	0.895544493648	0.0603999179005	0.340701913936	0.085655478423	-0.0279823692087	0.572698665311	-0.00827827471516	0.510772581174	18.0996235145	-46.1681303962	-4.25090947222
26	1.83802912389	0.822532919936	0.79607952977	0.931441144981	0.0764682181866	0.601878741913	0.0778522941623	-0.081968394186	0.237878482172	0.211956933483	-0.195024461803	0.0900046792695	-0.0538446941407	0.0773554081459	0.0125454801189	0.338804291199	-0.035567302915	0.00249892134836	0.301096954754	-0.00962865724834	0.235104712426	-1.33202765022	-45.4177906828	-2.11311378777
27	3.64519839254	1.05393014845	-0.747513123691	1.81981970926	-0.509953007136	1.30595112378	-0.0524554879167	0.292016236663	-0.186644873937	-0.015549630382	0.103216051722	-0.0222250877377	-0.0479692931057	0.0449127735732	-0.013048765162	0.269953818117	-0.0118865318454	-0.00730175840802	0.228288280201	-0.0540793285261	0.227627603319	-1.78092247009	-46.5149099698	-13.1948589828
28	2.69786087434	0.276185345429	0.530424227925	1.85257122536	0.925510730454	2.39026023249	0.0954839138795	0.27806859989	0.43673264862	-0.265606003948	-0.120196224142	0.337159198629	-0.367072764923	-0.373784404369	-0.124659801236	0.335602550688	0.0718188427316	-0.0266308876548	0.329359105166	-0.0311364114157	0.329963119963	-5.86639040701	-42.1955453392	-22.6266580183
29	0.17728595101	0.31119630372	-0.434267483809	0.586849142482	-0.815997649409	1.1071668103	-0.256586070506	0.00275351340902	-0.0871561986666	0.0767219277321	0.495658744887	-0.344707598525	0.262837807527	0.409550150309	0.0677433060767	0.641494242729	0.102576113362	0.100089089742	0.887304412752	-0.0225936086685	0.8745505352	43.9916600729	-56.4814656551	-13.4640118737
30	6.60519676979	-1.09853818951	-2.76592208332	2.39506737502	0.631979477466	3.39370681596	-0.308214270349	-0.35588483963	-0.675014264912	0.357332008685	0.13552478035	-0.232931837137	0.671949787373	0.738534807152	0.0934454090907	0.276187710835	0.0462948050816	-0.0487854643371	0.799295145839	-0.0779088755643	0.453019732205	34.7375120135	-51.3366793011	-17.6108795144
31	2.96732526134	0.596445963078	1.06427103548	0.683587000016	-0.0645750436043	0.925306713777	-0.165398397658	0.461506183682	0.0561508716009	-0.0250742208558	0.446211294174	-0.284067700556	-0.0177654413822	0.807908418076	0.057383021392	0.331052847114	-0.0157089565064	0.0775537859395	0.824816960768	-0.134706358595	0.425530620419	32.1454706913	-46.9670667074	-20.7824917557
32	1.94366657937	0.448859279339	-0.381481873998	1.75990701397	-0.194939129921	2.10631840415	0.500253308317	-0.2621473965	-0.793504147183	-0.252040337224	0.029121166672	-0.130001826682	0.702775558497	-0.25081275042	-0.0855808021879	0.428376932396	0.0759274094868	0.0430079110151	0.332449663492	-0.0218913691137	0.363054492826	8.67655193151	-60.8449670402	-23.9524806836
33	2.23160182014	-0.432314308736	0.0951312232451	2.72763298807	-0.869727958921	2.04433966576	0.0762601119826	-0.292197402354	0.247632075113	-0.108455590951	0.00584945967145	-0.312221654676	-0.127153083239	0.87378689469	0.00623909018162	0.2922586445	-0.0933698426433	0.0305693726531	0.604591483328	-0.0243221600382	0.333830006837	20.1112297201	-44.640496313	-20.7808387705
34	5.3962058737	0.10545071459	0.325470014033	0.829427405418	-0.126471767931	1.18369957026	0.0350581306349	0.418438459678	0.206975544491	-0.315620614918	-0.00429518316721	0.0422560107194	0.164773391809	-0.049904447527	-0.0108562097775	0.378581415563	-0.00825247124823	-0.00470396873585	0.497844230881	-0.0444940838073	0.27007155237	3.70878450229	-50.9277124559	-33.9346276696
35	2.59219838913	-0.363139373809	2.33597927758	1.24474054729	-0.175524267271	3.35042546822	-0.0502883051774	0.292466145363	0.138364153455	-0.118962229217	-0.259952394368	-0.115316158909	0.130504019764	0.720008100458	0.00811558043453	0.265797053088	-0.0135404205455	0.00533077564465	0.360010993422	-0.0321618260315	0.250390882129	8.67073340783	-49.2260070955	-19.0173816313
36	3.74598609366	-0.824630635284	1.29241559724	2.5789362904	-0.853195688227	2.44475541752	-0.0523987438787	-0.84692566338	-0.294302983124	0.200973546176	0.0741142288614	-0.0630728512657	0.05452079805	-0.381999465505	-0.0181750762851	0.387792445149	0.00540922013537	0.0163051275337	0.308923502548	-0.0321289256826	0.360462434433	4.22483100865	-59.2126578355	-12.2872902358
37	1.01027594105	-0.331251551568	-0.624083372998	4.14260518088	4.17619878585	4.29398878848	-0.492570372194	0.357816148526	-0.528357392703	-0.744150493809	0.281256115361	0.523223028358	0.306078544398	-0.337245433028	0.0272861109	0.570981728454	-0.106081722002	-0.031583714068	0.44762343679	-0.0596362613632	0.401143961167	-6.42683366235	-58.3370338839	-28.5745735147

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 5 through 13 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 14 through 31 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 32 through 38 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 39 through 59 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 60 through 82 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 83 through 149 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 150 through 179 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 180 through 205 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 2 through 13 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 14 through 32 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 33 through 59 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 60 through 82 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 83 through 105 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 106 through 133 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 134 through 149 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 150 through 178 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 179 through 196 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 197 through 203 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 3 through 13 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 14 through 32 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 33 through 59 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 60 through 82 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 83 through 105 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 106 through 118 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 119 through 125 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 126 through 149 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 150 through 178 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 179 through 205 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 5 through 13 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 14 through 32 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 33 through 82 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 83 through 105 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 106 through 133 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 134 through 158 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 159 through 179 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 180 through 196 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 197 through 203 )

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