PDB-7utf: Structure-Function characterization of an aldo-keto reductase inv...

ID or keywords:

Entry

Database: PDB / ID: 7utf

Title

Structure-Function characterization of an aldo-keto reductase involved in detoxification of the mycotoxin, deoxynivalenol

Components

Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

Keywords

OXIDOREDUCTASE /

TIM Barrel / DON epimerization /

detoxification

Function / homology

NADP-dependent oxidoreductase domain /

Aldo/keto reductase family / NADP-dependent oxidoreductase domain superfamily /

CITRATE ANION /

Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

Function and homology information

Biological species

Rhizobium leguminosarum (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Abraham, N. / Schroeter, K.L. / Kimber, M.S. / Seah, S.Y.K.

Funding support

Canada, 1items

Citation

Journal: Sci Rep / Year: 2022
Title: Structure-function characterization of an aldo-keto reductase involved in detoxification of the mycotoxin, deoxynivalenol.
Authors: Abraham, N. / Schroeter, K.L. / Zhu, Y. / Chan, J. / Evans, N. / Kimber, M.S. / Carere, J. / Zhou, T. / Seah, S.Y.K.

History

Deposition	Apr 26, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 7, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7utf.cif.gz	621.7 KB	Display	PDBx/mmCIF format
PDB format	pdb7utf.ent.gz	431.2 KB	Display	PDB format
PDBx/mmJSON format	7utf.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

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

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Related structure data

Related structure data	4xk2S S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#92 - Aug 2007 Anabolic Steroids similarity (3) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#92 - Aug 2007
Anabolic Steroids
similarity (3)
#129 - Sep 2010
Isocitrate Dehydrogenase
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#191 - Nov 2015
Glutamate-gated Chloride Receptors
similarity (1)
#215 - Nov 2017
Aspartate Transcarbamoylase
similarity (1)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)

Deposited unit

A: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

B: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

C: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

D: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

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

1

A: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

C: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

A: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

C: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

A: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

C: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

A: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

C: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

defined by author&software
Evidence: light scattering
325 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

D: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

B: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

D: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

B: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

D: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

B: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

D: Putative oxidoreductase, aryl-alcohol dehydrogenase like protein

hetero molecules

defined by author&software
Evidence: light scattering
325 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	159.450, 159.450, 163.900
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	90
Space group name H-M	P42₁2
Space group name Hall	P4ab2ab
Symmetry operation	#1: x,y,z #2: -y+1/2,x+1/2,z #3: y+1/2,-x+1/2,z #4: x+1/2,-y+1/2,-z #5: -x+1/2,y+1/2,-z #6: -x,-y,z #7: y,x,-z #8: -y,-x,-z

Components on special symmetry positions

ID	Model	Components
1	1	D-673- HOH

#1: Protein	Putative oxidoreductase, aryl-alcohol dehydrogenase like protein / Mass: 39736.809 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhizobium leguminosarum (bacteria) / Gene: Rleg4DRAFT_7458 / Production host: Escherichia coli (E. coli) / References: UniProt: J0WHR2
#2: Chemical	... ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 34 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-FLC / CITRATE ANION / Citric acid Mass: 189.100 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₅O₇
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 575 / 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

ID	Density Matthews (Å³/Da)	Density % sol (%)
2	3.19	61.5
1

Crystal grow

Temperature: 288 K / Method: vapor diffusion, sitting drop / pH: 5.6
Details: 11 mg/ml protein, 400 micromolar NADP+, 0.8M ammonium sulfate, 20mM ammonium acetate, and 0.1M TRIS citrate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08B1-1 / Wavelength: 1.03321 Å
Detector	Type: RAYONIX MX300HE / Detector: CCD / Date: Jun 28, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.03321 Å / Relative weight: 1
Reflection	Resolution: 2.5→46.45 Å / Num. obs: 73419 / % possible obs: 99.81 % / Redundancy: 16.4 % / B_iso Wilson estimate: 47.35 Å² / CC_1/2: 0.998 / CC star: 1 / R_merge(I) obs: 0.2617 / R_pim(I) all: 0.06645 / R_rim(I) all: 0.2701 / Net I/σ(I): 11.52
Reflection shell	Resolution: 2.5→2.589 Å / Redundancy: 16.6 % / R_merge(I) obs: 2.503 / Mean I/σ(I) obs: 1.3 / Num. unique obs: 7223 / CC_1/2: 0.595 / CC star: 0.864 / R_pim(I) all: 0.6274 / R_rim(I) all: 2.581 / % possible all: 99.81

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Processing

Software

Name	Version	Classification
PHENIX	1.19_4092	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4XK2

4xk2

Resolution: 2.5→46.45 Å / SU ML: 0.3345 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.7417
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2341	3667	5 %
R_work	0.1847	69648	-
obs	0.1871	73312	99.84 %

Solvent computation

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

Displacement parameters

B_iso mean: 61.26 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→46.45 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9821	0	183	575	10579

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0018	10181
X-RAY DIFFRACTION	f_angle_d	0.4331	13810
X-RAY DIFFRACTION	f_chiral_restr	0.0367	1457
X-RAY DIFFRACTION	f_plane_restr	0.0037	1775
X-RAY DIFFRACTION	f_dihedral_angle_d	13.8943	3683

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 (%)
2.5-2.53	0.3741	141	0.3125	2668	X-RAY DIFFRACTION	100
2.53-2.57	0.3214	139	0.2774	2649	X-RAY DIFFRACTION	99.82
2.57-2.6	0.2978	137	0.2656	2602	X-RAY DIFFRACTION	99.6
2.6-2.64	0.3286	138	0.2549	2629	X-RAY DIFFRACTION	99.93
2.64-2.68	0.3271	140	0.2629	2651	X-RAY DIFFRACTION	99.75
2.68-2.73	0.3002	139	0.2587	2633	X-RAY DIFFRACTION	99.82
2.73-2.78	0.3094	139	0.2386	2639	X-RAY DIFFRACTION	99.93
2.78-2.83	0.2959	140	0.2346	2672	X-RAY DIFFRACTION	99.82
2.83-2.88	0.2698	139	0.2407	2630	X-RAY DIFFRACTION	99.89
2.88-2.94	0.2956	139	0.2396	2651	X-RAY DIFFRACTION	100
2.94-3	0.3059	140	0.232	2652	X-RAY DIFFRACTION	99.89
3-3.07	0.2825	140	0.2337	2652	X-RAY DIFFRACTION	99.86
3.07-3.15	0.2783	140	0.2338	2656	X-RAY DIFFRACTION	99.86
3.15-3.23	0.2418	139	0.2	2658	X-RAY DIFFRACTION	99.86
3.23-3.33	0.2551	140	0.1856	2661	X-RAY DIFFRACTION	99.93
3.33-3.44	0.2157	140	0.1699	2665	X-RAY DIFFRACTION	99.82
3.44-3.56	0.2222	142	0.172	2686	X-RAY DIFFRACTION	99.86
3.56-3.7	0.2257	141	0.1664	2672	X-RAY DIFFRACTION	99.93
3.7-3.87	0.1823	141	0.1541	2690	X-RAY DIFFRACTION	99.93
3.87-4.07	0.1892	141	0.1421	2677	X-RAY DIFFRACTION	99.93
4.08-4.33	0.1905	142	0.1309	2704	X-RAY DIFFRACTION	100
4.33-4.66	0.174	143	0.1313	2717	X-RAY DIFFRACTION	100
4.66-5.13	0.1833	143	0.1414	2715	X-RAY DIFFRACTION	100
5.13-5.87	0.2139	145	0.1719	2748	X-RAY DIFFRACTION	100
5.88-7.4	0.2574	146	0.1945	2773	X-RAY DIFFRACTION	99.93
7.4-46.45	0.219	153	0.1837	2898	X-RAY DIFFRACTION	98.67

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	1.91279783927	0.218855975882	-0.20239067522	3.29592600963	0.457973080334	1.18007648122	0.14231522329	0.0649455308931	-0.481609183933	-0.0165811998396	0.00366127963358	-0.273299343145	0.430609048549	0.21757458694	-0.0889523503476	0.556758769351	0.14015795335	-0.106618596568	0.413804827162	-0.0184586878744	0.39457335196	15.0922974118	52.3876823264	23.2733565541
2	2.97191079423	2.44708040626	0.751195492675	5.84768843946	0.902585006989	4.03199316598	-0.0364698329307	0.392494517104	0.265626330055	-0.434405449561	0.112652646147	0.15631106275	0.390044555169	0.157999946624	-0.0691569057025	0.363731682071	0.16159436971	-0.0809014591432	0.35029456628	0.00245747512247	0.38130272551	11.772320247	57.9931936674	16.9065890415
3	1.83938272695	0.824214214931	0.790894900597	3.2207057842	1.58515743619	5.01720013431	0.20046775157	0.278964088111	0.0240089907733	-0.259644439089	-0.0263414330906	-0.26493179727	0.106354271802	0.726414103928	-0.179716822371	0.305493277721	0.0816728530878	-0.014086465563	0.382413710085	-0.0565963272601	0.363293703862	18.8818110914	71.5074175166	26.9585704872
4	1.01348336853	-0.420694567032	-0.179259684652	2.18846359368	0.0717109239804	0.427187298045	0.0155983526376	-0.121016702097	-0.0991716056212	0.0537088792913	0.0238063341658	-0.205897668311	0.346995574329	0.360950036263	-0.0535054830996	0.419813265562	0.139019699231	-0.0713210734661	0.414271795486	-0.0353840116273	0.328840743073	18.0794619919	60.8770603784	38.9341135046
5	7.41308135445	3.01106025597	0.932761842556	7.72845544398	1.32058214146	4.50278213492	0.199852952443	0.0906674192507	-0.306801949464	0.219346479458	-0.198562637104	-0.399870760993	0.868652620038	0.769799106381	-0.176911830285	0.97086894419	0.378803823234	-0.0816226695411	0.712626810913	0.112827834797	0.53030559618	32.3053492264	37.3325159516	39.6103023323
6	3.48842913009	0.538114340281	0.0825642650114	2.96514155005	-1.71876295118	2.04824840234	0.407503534523	0.135031659989	-0.712321244277	-0.629180741529	0.00396089782959	-0.0290961219455	1.64609586665	0.189194826816	-0.370529892054	0.858892895556	0.287872196068	-0.102632150374	0.527676972637	0.056653529099	0.556978383099	21.8142003239	39.0796771191	34.2966458583
7	1.05768477214	0.0012204303612	-0.429555395403	4.00776198627	1.70576587512	9.07929436529	0.144401293972	0.137868599676	-0.283195121517	-0.115708467885	0.0949628482333	-0.105338417186	0.7817134773	0.877062857931	-0.0957730594204	0.54542087632	0.21781512682	-0.11129751677	0.453368376035	-0.0274711046304	0.460231346265	18.7608035428	44.2931643565	28.0002900586
8	2.59125035462	2.00729878978	1.70148579738	7.76205132587	5.71745018583	5.14998113761	0.101960352613	-0.221778701691	-0.45909129124	1.20855547471	0.320248687786	-0.841341218056	1.16614074672	0.75903715891	-0.459437250241	0.976152021987	0.406631893029	-0.157125227686	0.769244737176	-0.00966064288623	0.518301237756	25.0335178445	42.9743819039	48.1432042925
9	9.09294878262	2.01961693276	-5.25238260403	5.91263118966	-4.08645438497	7.34632830586	-0.17763067857	-1.81139968713	-0.645126115768	0.819519123166	-0.112459229618	-0.819419708071	1.23351294671	1.40553628723	0.276577739093	0.916182580374	0.234468908592	-0.1760272543	0.796295943691	0.0281930601308	0.597401437277	18.3949391299	51.053022362	65.0139313333
10	2.99282881759	0.173663103838	-0.772423204013	1.50768869079	-0.574795801247	1.53273194744	0.0466835148532	-0.49269659722	0.151454853935	0.391387187407	0.120145742731	0.439176321618	-0.551773573789	-0.605052542048	-0.129202626033	0.523770039683	0.248525348671	0.129590123785	0.718376136733	0.138376650819	0.401188649345	53.9704648082	17.6030158113	59.6043172029
11	4.08792580362	1.82913999973	0.245404395806	8.22462961613	-0.648304281871	5.78147517753	-0.222892481921	-0.754242574774	-0.256101086037	0.752144759003	-0.0622659841021	-0.136020290142	0.148154123308	-0.507042575491	0.192013995225	0.378399880126	0.10867384718	0.104659833077	0.635370761894	0.035836418671	0.348173190858	59.2392654515	13.7451209758	66.0149942127
12	7.49235903589	1.04242734249	-2.33909287649	2.63542568431	-2.54442044699	4.33639083286	0.381777913085	-0.695394037483	0.408680285878	0.48148130601	-0.0548655572437	0.0203372633703	-0.776262396971	0.269689539943	-0.26070365453	0.475671018564	0.0286872192819	0.0839372026659	0.396201900431	-0.0540803038705	0.311034331472	75.5133286876	21.1283026906	58.2068152023
13	2.04597727395	-0.55832721988	0.0837958404108	0.56933752251	0.198507137261	1.06332081188	0.0332029446846	-0.0477132597329	0.0647188013645	-0.00971672422397	0.105901071909	-0.0168605343929	-0.246615316841	-0.269503114404	-0.144288938673	0.391415007733	0.100785047856	0.101545213505	0.395247678217	0.0645921484621	0.327810951598	65.7049746462	17.1800790641	44.9650154983
14	8.48547988224	2.49974982607	0.487286639545	4.59511554684	-0.689999472945	5.251518498	0.108126154965	-0.0385191052402	1.36648098265	0.554304057907	-0.0769480634046	0.568303375056	-0.996066458283	0.161176562902	-0.203645400491	0.878126489224	0.38165653004	0.0402648023879	0.761367319976	0.0438322647996	0.660373364433	42.5070109036	36.6913303485	46.2070612892
15	6.41774901593	-1.9248996652	-1.89106437327	2.99151441996	-0.473804365846	5.54257326052	0.132699998286	-0.483829707753	-0.0416546895248	0.310050257714	0.197917389014	0.412127915902	-0.681173537325	-0.597175944761	-0.137619566563	0.529823049572	0.152702118529	0.13830803746	0.594065104056	0.114848286618	0.468556649606	44.1218941546	23.3377534623	52.4800812961
16	5.78553395606	3.0307695838	-5.76029688524	2.10693164451	-2.90251304797	5.74988452644	0.214957381507	0.583377038211	0.839947712207	-0.429961702193	0.246983243698	0.187338088685	-0.0349209150651	-0.883316234483	-0.476408664758	0.702214789506	0.271973905261	0.0732159129078	0.83263365498	0.103741712127	0.550413957079	45.445251081	28.555078224	34.7160918212
17	4.00057336285	4.306045962	5.27311527738	7.37598449517	5.28687861847	7.06842486662	-0.284279929463	0.283161887746	0.946528032371	-0.391138464649	-0.0935107911967	0.399692961782	-0.599746201874	-0.670328505998	0.350325536161	0.494572628452	0.185488333253	0.121048361331	0.666693901238	0.0887917099102	0.628022279581	52.8375715715	21.0530513485	17.838816033
18	1.98734770895	0.637370555388	0.839736988505	2.38686460343	-0.122083153144	3.53195617148	0.0623495200675	-0.512416221119	-0.248734749451	0.758010411449	0.125372870881	-0.720498650074	0.234312215739	0.871136715665	-0.146455102118	0.694670346387	0.128035858717	-0.198020896004	1.05589292865	-0.0985188199995	0.461771383842	30.4789824895	72.589858016	76.4244237168
19	3.26610412498	0.311010448287	1.15612417257	6.14526927146	-0.190957254547	6.1943495803	0.0110350300229	-0.93975686037	0.330473238108	0.953822327351	-0.0612553994622	-0.491871028532	0.430190646946	0.930668067524	0.107069880174	0.785469408417	0.0685222021593	-0.172058136183	1.20115603784	-0.112754289066	0.465794628915	24.1417969772	74.3286775409	82.7011552037
20	3.74365520763	1.06073802027	-0.311208119917	3.93075965035	1.81321089644	3.78195382917	0.204995543613	-0.712171191156	-0.336777631648	0.694962816497	0.194151382027	-0.00525968368127	0.991829783668	0.52909004386	-0.314019258861	0.769036904678	0.0315521242502	-0.150566314279	0.784758980031	0.14203925718	0.395163937324	11.6421888244	61.4740765859	75.0640215965
21	1.12243523063	0.595970520013	-0.940539238637	0.924091024208	-0.467175921132	1.1396052781	0.0829266342923	-0.312346544218	-0.128396748727	0.271827859536	0.0214626778773	-0.189200470576	0.299371885785	0.543352102882	-0.106755669748	0.494736012756	0.0951704722876	-0.136304132206	0.656188060126	-0.053590282979	0.324233158312	19.3690064441	68.7749554317	61.8828014255
22	4.41291290878	-2.11770565756	0.378883733198	4.19711321099	-1.14686006535	4.84242611947	0.259048067458	-0.176848448468	-0.518740609745	0.284797672631	-0.0737589530971	0.0248426617146	1.01800934127	1.63126964534	-0.113580243742	0.784621757207	0.437193657789	-0.160362349615	1.74338159901	0.00255085520318	0.948163981435	48.6754155908	59.4200189211	63.9488630955
23	3.64812591292	-0.139921777185	0.582290206363	0.782893348596	0.878080054624	1.67690871365	0.102913885079	-0.343668400349	-0.306555650277	0.468417653907	0.0457234426055	-0.405973045732	0.041972809144	1.25705606787	-0.10326249411	0.749056022865	0.150285791015	-0.223632791026	1.27063263111	-0.133262401237	0.624933316789	41.3721940262	70.7146846393	69.4484153939
24	4.29044951214	3.20562004213	2.68980920147	4.02720959196	3.34218778291	6.21070869033	0.51649651988	0.81456647143	-0.792762141163	0.183728163472	0.171592267234	-0.627517226934	0.197050677965	1.95951230646	-0.663747971096	0.618001419793	0.181484856691	-0.19137304886	1.29736198916	-0.119762582075	0.694772876623	42.3287048899	65.6286865599	51.5902533478
25	2.61882562113	1.7263536874	-3.78624758033	7.09372901919	-6.78114221523	9.62849381792	0.0962584362382	-0.0905201953292	-0.286826818174	-0.523430992176	-0.91089104489	-0.139896032647	0.59435637382	1.04908697397	0.662274144926	0.508002205203	0.114752707275	-0.0396093728409	0.789308789207	-0.110737133369	0.61921485919	32.6045543603	69.7495839021	34.5190102598
26	1.9184965418	0.783231132127	0.299102086139	2.73537264945	-0.397926223858	3.42744070133	0.21646858833	0.169084714798	0.450867717708	-0.00342755773911	0.0476449551592	-0.0111276801608	-0.841164243552	-0.120323062099	-0.171176809153	0.670707702253	0.0292177715682	0.153995623489	0.272017969931	0.0553485618775	0.447059148318	76.9460695163	31.0962422309	10.4370735544
27	5.34635857856	1.00888745651	0.243128309514	2.04742312882	-1.38556836089	4.08768789457	-0.125451072729	0.186466315122	0.268326455115	-0.448337729901	0.211427763669	-0.148653010098	-0.751547250854	0.110324819189	-0.136016738038	0.66815265919	0.0572851149311	0.123208335045	0.310606684631	0.0174503803958	0.412234450447	75.3888110132	31.7556122389	2.29430651089
28	6.47007542253	1.7645005059	-5.35107230428	1.87801198533	-1.67738472392	4.41600543467	0.432275317711	0.679160831798	0.170555579507	-0.423897339367	-0.0140449731613	-0.0413621385127	-0.135593025864	-0.290097821376	-0.458482693688	0.547049119403	0.0831433226067	0.0489024350102	0.363825030681	0.0270608288327	0.388524271073	70.5311994278	24.4406293991	-1.8561072257
29	5.37774143626	3.74186356102	-2.99831957589	3.49211665182	-1.43837741985	4.1124037152	-0.0761385361951	0.23136291101	-0.172130539542	-0.234898608345	0.0963928285084	-0.089671754161	-0.224358601073	-0.465731791003	0.0104349620986	0.349940283747	0.105027329855	0.0306214785141	0.248018976363	0.0689983539273	0.339730210426	68.11174287	16.7535805369	6.28838015932
30	2.26538343759	1.162760662	-0.784757752001	0.898896067805	-1.06481907258	4.59804515267	0.14302187698	0.118205003851	0.0456718726229	-0.259684301251	0.0568253360114	0.218685978466	-0.147722899807	-0.340444008405	-0.213042296501	0.32953987825	0.0778342327949	0.0446960551148	0.25153119406	0.0601183313198	0.353871338532	70.0049782896	12.7966246845	15.3877909558
31	4.26154829492	-0.900662782263	-2.83688345447	1.1317975937	0.00651612156067	6.82265459047	-0.109780025248	-0.0768467349745	-0.185221894732	0.247284576257	0.0816086259574	0.0438924548475	-0.36594025087	-0.303664471655	0.0520274982346	0.367724368642	0.0145073013974	0.0547316982161	0.279664932454	0.039919537065	0.317276754685	71.132828596	16.2340119385	23.5518721618
32	1.73981824469	1.33199193726	-0.0729746398394	1.92323574093	-0.795262052455	0.692527983526	0.14891462574	-0.0348472347399	0.285211320494	-0.337523855011	0.0200744859286	-0.0863367144695	-0.68686951292	-0.249221962966	-0.185598375987	0.691757862503	0.1036562422	0.16644572619	0.345725392387	0.0679592219281	0.37698086825	70.6152051405	29.0747533302	23.7477221717
33	4.66791496889	-0.0350356967386	0.663358950793	5.16464276702	0.171992707077	4.1644053975	0.157634362205	0.0456902305804	0.65247288884	-0.448743479335	0.0970530429666	0.762289571235	-1.45228520035	-0.827019411817	-0.258590727688	1.57831633922	0.338243337556	0.175491558424	0.61036438371	-0.00315745000719	0.883735668502	64.1639671112	50.3515843734	19.2339812017
34	0.906419994688	0.882350945138	-0.969663373007	4.65785984224	-0.360974257948	1.15861854184	0.210519829616	0.205423626822	0.380353355022	-0.0178769805918	0.325800987737	0.152439189841	-1.62113618961	-0.56281993812	-0.385990164696	0.957021819984	0.0568707530624	0.234258949584	0.442005506972	0.0831814022696	0.55629534911	74.4034783228	42.0234618971	13.2351134039
35	7.03419444862	5.33796917116	-5.41004893843	5.27997518551	-6.04279122535	7.24968229121	0.236385611484	-0.432660159069	0.442703782455	0.223817575597	-0.132121579948	0.257637155769	-1.1945853813	0.192000564976	-0.191526146269	1.33812902369	0.188613211465	0.207838187165	0.458723644896	0.00316396585668	0.533632215659	69.3143533274	43.4570900122	31.1901558739
36	9.5038280352	-1.71071160047	5.82874062195	3.75668795221	1.78988141234	6.55399076551	0.212008355663	-0.802010843178	1.01015102773	0.54875746579	-0.14763866087	0.339059444877	-0.426580074205	-0.38806445991	-0.032845991476	0.787997883372	0.0320136573579	0.281181309299	0.46616407186	-0.0268905438276	0.644198493069	72.9301174165	33.4299261559	48.123221305

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 0 through 55 )	A	A	0 - 55	3 - 58
2	2	chain 'A' and (resid 56 through 81 )	A	A	56 - 81	59 - 84
3	3	chain 'A' and (resid 82 through 128 )	A	A	82 - 128	85 - 131
4	4	chain 'A' and (resid 129 through 243 )	A	A	129 - 243	132 - 222
5	5	chain 'A' and (resid 244 through 263 )	A	A	244 - 263	223 - 242
6	6	chain 'A' and (resid 264 through 277 )	A	A	264 - 277	243 - 256
7	7	chain 'A' and (resid 278 through 302 )	A	A	278 - 302	257 - 281
8	8	chain 'A' and (resid 303 through 327 )	A	A	303 - 327	282 - 306
9	9	chain 'A' and (resid 328 through 342 )	A	A	328 - 342	307 - 321
10	10	chain 'B' and (resid 0 through 55 )	B	B	0 - 55	4 - 59
11	11	chain 'B' and (resid 56 through 81 )	B	B	56 - 81	60 - 85
12	12	chain 'B' and (resid 82 through 110 )	B	B	82 - 110	86 - 114
13	13	chain 'B' and (resid 111 through 208 )	B	B	111 - 208	115 - 212
14	14	chain 'B' and (resid 209 through 262 )	B	B	209 - 262	213 - 238
15	15	chain 'B' and (resid 263 through 302 )	B	B	263 - 302	239 - 278
16	16	chain 'B' and (resid 303 through 327 )	B	B	303 - 327	279 - 303
17	17	chain 'B' and (resid 328 through 342 )	B	B	328 - 342	304 - 318
18	18	chain 'C' and (resid 0 through 55 )	C	C	0 - 55	3 - 58
19	19	chain 'C' and (resid 56 through 81 )	C	C	56 - 81	59 - 84
20	20	chain 'C' and (resid 82 through 110 )	C	C	82 - 110	85 - 113
21	21	chain 'C' and (resid 111 through 208 )	C	C	111 - 208	114 - 211
22	22	chain 'C' and (resid 209 through 263 )	C	C	209 - 263	212 - 239
23	23	chain 'C' and (resid 264 through 302 )	C	C	264 - 302	240 - 278
24	24	chain 'C' and (resid 303 through 327 )	C	C	303 - 327	279 - 303
25	25	chain 'C' and (resid 328 through 342 )	C	C	328 - 342	304 - 318
26	26	chain 'D' and (resid 0 through 27 )	D	D	0 - 27	4 - 31
27	27	chain 'D' and (resid 28 through 51 )	D	D	28 - 51	32 - 55
28	28	chain 'D' and (resid 52 through 67 )	D	D	52 - 67	56 - 71
29	29	chain 'D' and (resid 68 through 110 )	D	D	68 - 110	72 - 114
30	30	chain 'D' and (resid 111 through 142 )	D	D	111 - 142	115 - 146
31	31	chain 'D' and (resid 143 through 168 )	D	D	143 - 168	147 - 172
32	32	chain 'D' and (resid 169 through 208 )	D	D	169 - 208	173 - 212
33	33	chain 'D' and (resid 209 through 263 )	D	D	209 - 263	213 - 239
34	34	chain 'D' and (resid 264 through 302 )	D	D	264 - 302	240 - 278
35	35	chain 'D' and (resid 303 through 327 )	D	D	303 - 327	279 - 303
36	36	chain 'D' and (resid 328 through 342 )	D	D	328 - 342	304 - 318

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