PDB-9c5k: Trypanosoma cruzi R19T/K20S/C64Y mutant beta-3-HBDH structure in ...

ID or keywords:

Entry

Database: PDB / ID: 9c5k

Title

Trypanosoma cruzi R19T/K20S/C64Y mutant beta-3-HBDH structure in complex with NADPH and malonate

Components

Hydroxybutyrate dehydrogenase

Keywords

OXIDOREDUCTASE / Trypanosoma cruzi / NADPH / malonate / beta-3-Hydroxybutyrate dehydrogenase

Function / homology

Function and homology information

3-hydroxybutyrate dehydrogenase activity / monocarboxylic acid metabolic process / 3-oxoacyl-[acyl-carrier-protein] reductase / lipid metabolic process
Similarity search - Function

Biological species

Trypanosoma cruzi (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.79 Å

Authors

Hashimoto, H. / Debler, E.W.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Trypanosoma cruzi D-3-hydroxybutyrate dehydrogenase (HBDH) is NADP-dependent enzyme.
Authors: Hashimoto, H. / Debler, E.W.

History

Deposition	Jun 6, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 27, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9c5k.cif.gz	719.9 KB	Display	PDBx/mmCIF format
PDB format	pdb9c5k.ent.gz	500.1 KB	Display	PDB format
PDBx/mmJSON format	9c5k.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9c5k_validation.pdf.gz	2.7 MB	Display	wwPDB validaton report
Full document	9c5k_full_validation.pdf.gz	2.8 MB	Display
Data in XML	9c5k_validation.xml.gz	57.3 KB	Display
Data in CIF	9c5k_validation.cif.gz	76.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c5/9c5k ftp://data.pdbj.org/pub/pdb/validation_reports/c5/9c5k	HTTPS FTP

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Related structure data

Related structure data	9c5hC 9c5iC 9c5jC 9c5lC 9c5mC 9c5nC 9c5oC 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	#188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (3) #90 - Jun 2007 Fatty Acid Synthase similarity (3) #216 - Dec 2017 Biodegradable Plastic similarity (3) #77 - May 2006 Glucose Oxidase similarity (2) #34 - Oct 2002 Dihydrofolate Reductase similarity (1) #57 - Sep 2004 Catalase similarity (1)

Deposited unit

A: Hydroxybutyrate dehydrogenase

B: Hydroxybutyrate dehydrogenase

C: Hydroxybutyrate dehydrogenase

D: Hydroxybutyrate dehydrogenase

hetero molecules

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

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	118.350, 80.620, 124.340
Angle α, β, γ (deg.)	90.000, 109.870, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
Symmetry operation	#1: x,y,z #2: -x,y,-z #3: x+1/2,y+1/2,z #4: -x+1/2,y+1/2,-z

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Hydroxybutyrate dehydrogenase Mass: 28578.861 Da / Num. of mol.: 4 / Mutation: R19T, K20S, C64Y Source method: isolated from a genetically manipulated source Details: genomic DNA / Source: (gene. exp.) Trypanosoma cruzi (eukaryote) / Strain: Sylvio X10/1 / Gene: C4B63_13g310 / Plasmid: pED714 Details (production host): His-3C-TcHBDH R19T/K20S/C64Y mutant Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): RIL-codon plus / References: UniProt: A0A2V2VPF1

#1: Protein

Hydroxybutyrate dehydrogenase

Mass: 28578.861 Da / Num. of mol.: 4 / Mutation: R19T, K20S, C64Y
Source method: isolated from a genetically manipulated source
Details: genomic DNA / Source: (gene. exp.)

Trypanosoma cruzi (eukaryote) / Strain: Sylvio X10/1 / Gene: C4B63_13g310 / Plasmid: pED714
Details (production host): His-3C-TcHBDH R19T/K20S/C64Y mutant
Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): RIL-codon plus / References: UniProt: A0A2V2VPF1

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Non-polymers , 6 types, 868 molecules

#2: Chemical	ChemComp-NDP / NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Mass: 745.421 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₃₀N₇O₁₇P₃ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₃O₂
#5: Chemical	ChemComp-MLI / MALONATE ION Mass: 102.046 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₂O₄ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: SO₄
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 844 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	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: 2.44 Å³/Da / Density % sol: 49.59 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: 25% PEG 3350, 0.1 M Li2SO4, 0.1 M BisTris pH 6.5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033167 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 22, 2023
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.033167 Å / Relative weight: 1
Reflection	Resolution: 1.79→40.31 Å / Num. obs: 103427 / % possible obs: 99.9 % / Redundancy: 6.9 % / B_iso Wilson estimate: 24.96 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.07 / Net I/σ(I): 15.7
Reflection shell	Resolution: 1.79→1.84 Å / Redundancy: 6.9 % / R_merge(I) obs: 0.801 / Mean I/σ(I) obs: 3 / Num. unique obs: 7625 / CC_1/2: 0.865 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.79→40.31 Å / SU ML: 0.1439 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 16.998
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1678	2000	1.93 %	Random
R_work	0.138	101411	-	-
obs	0.1385	103411	99.91 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 31.93 Å²

Refinement step

Cycle: LAST / Resolution: 1.79→40.31 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7769	0	293	846	8908

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0136	8234
X-RAY DIFFRACTION	f_angle_d	1.321	11211
X-RAY DIFFRACTION	f_chiral_restr	0.0721	1308
X-RAY DIFFRACTION	f_plane_restr	0.012	1424
X-RAY DIFFRACTION	f_dihedral_angle_d	14.0646	2913

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 (%)
1.79-1.83	0.2338	142	0.2092	7183	X-RAY DIFFRACTION	99.88
1.83-1.88	0.2312	141	0.1913	7199	X-RAY DIFFRACTION	99.88
1.88-1.94	0.2136	142	0.1754	7185	X-RAY DIFFRACTION	99.93
1.94-2	0.1954	142	0.1569	7225	X-RAY DIFFRACTION	99.93
2-2.07	0.1586	143	0.1411	7203	X-RAY DIFFRACTION	99.99
2.07-2.16	0.1836	143	0.1341	7235	X-RAY DIFFRACTION	99.97
2.16-2.26	0.1339	143	0.1318	7242	X-RAY DIFFRACTION	99.93
2.26-2.37	0.1786	142	0.131	7225	X-RAY DIFFRACTION	99.96
2.37-2.52	0.1691	143	0.1337	7232	X-RAY DIFFRACTION	99.89
2.52-2.72	0.1673	142	0.138	7232	X-RAY DIFFRACTION	99.89
2.72-2.99	0.1623	144	0.1401	7289	X-RAY DIFFRACTION	99.93
2.99-3.42	0.1512	142	0.1402	7245	X-RAY DIFFRACTION	99.92
3.42-4.31	0.162	145	0.1209	7304	X-RAY DIFFRACTION	99.95
4.31-40.31	0.1651	146	0.1346	7412	X-RAY DIFFRACTION	99.72

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	2.58995209793	0.650385790595	1.17630396985	1.26974475977	-0.27030114481	2.65329682743	0.101560532985	0.190659794163	0.358347182202	-0.311473889436	-0.135165445909	-0.305487591405	-0.0955328436866	0.133334306462	0.0272263546858	0.2843914963	0.0450838101812	0.112088529746	0.300812508721	0.0151400258194	0.421233361873	25.0116680767	-9.05707716231	13.8488301519
2	2.41178886386	-1.6251128017	-0.0157654256135	5.36534966081	-2.20004998305	4.26455909006	0.341371553413	0.528795489719	-0.178304869072	-1.03470538374	-0.488818411779	-0.303120731702	0.495212735042	0.369624363088	-0.0659898888155	0.431318099089	0.127387959021	0.124010125915	0.393762052454	0.00315801709042	0.471273064996	30.1667421248	-17.588481386	6.80807232674
3	2.05954833886	-0.864983707372	-0.0734158194756	4.17473034758	-1.37426748358	3.52696866117	0.0589281382158	-0.160155758525	0.209888962331	-0.0562745867901	-0.0586149517592	-0.729375343415	0.0755594350408	0.554806356675	0.0445551780445	0.256171018799	0.0521503480076	0.0597547756525	0.37804347502	-0.028197686103	0.545074321636	34.0348112717	-16.6816407504	20.7108391353
4	0.921761671793	0.40551476827	-0.232248114882	2.5198934223	-0.00765706110965	1.1649693526	-0.0435786520269	-0.0645126492418	0.0587151315163	-0.210520590659	-0.00113391407666	-0.318792734736	0.101970099061	0.137140353955	-0.0287829398573	0.264294090867	0.0868560840022	0.0086084452315	0.222441680915	-0.0239355880881	0.288918600682	18.5451553535	-24.8893309118	21.0428265144
5	1.56179875902	0.528056118288	0.191404766165	3.74729669318	0.395089744626	1.41731296505	0.0330620652914	0.0255316216388	-0.0586169698744	0.0313791426082	0.0847184473133	-0.678071592515	0.138194831261	0.335104371451	-0.0724526152348	0.246647996456	0.0587745979568	-0.00334998747941	0.339270864752	-0.0333157688659	0.333867402924	23.6112839	-20.872149623	28.7184395115
6	0.762154448601	0.219282126099	0.02756251392	1.95721366541	-0.0898140238269	1.07617179751	0.0488785400689	-0.0441181133834	0.0848245164774	-0.0360803646301	-0.0323957748942	-0.206481464565	0.0888356885653	0.0321830534636	-0.0159107156506	0.220636530609	0.0392956365987	0.00707307025025	0.213068889031	-0.0295201031902	0.230262556167	13.1507033423	-16.8496077111	24.8382609976
7	8.98551641203	7.51590548351	6.71631899545	7.80556981369	5.85811958865	5.03155649643	0.0871350747617	0.345776952826	-0.412055011662	-0.961419577456	0.269452773215	-0.645404350679	0.594681670573	0.461241952986	-0.412141517752	0.62210878447	0.0708352195737	0.0311552276314	0.281030408035	-0.0251643308831	0.287067770424	10.2489115036	-32.3976010876	6.24262742145
8	0.590909000717	0.493304092124	0.94297519233	0.711671050155	1.72508747448	4.38710220137	0.250104914172	0.285681581981	-0.0778248657541	-1.15149257876	-0.0619825874177	0.209167829951	-0.116284525839	-0.214993541103	-0.0906327289372	0.723257671332	0.0496475186496	-0.0383927110341	0.281331863117	-0.0198786336867	0.215575787732	2.91737791133	-28.8209643036	3.93808989928
9	1.3446365109	0.349528929585	0.309266578589	1.3515402548	-0.00726408473876	1.59316171102	0.0453200479533	0.0372788139044	0.13992598264	-0.143839306561	0.02458130966	-0.171980483112	0.0253192610479	0.0680069790188	-0.0671427045584	0.265408863066	0.0422090983365	0.0272113866223	0.191727218423	-0.0208090647628	0.230376350023	8.8323912849	-10.6347128681	16.8868798602
10	2.85134413354	0.881543760006	0.389002579288	4.11994805404	-0.29477499042	4.72497348189	-0.0594603328114	0.0985605649973	0.267614983643	-0.29774191639	0.218335669997	-0.157699692544	-0.0191021977227	0.123178621527	-0.233413203731	0.327028812364	0.00819930317973	0.0489966929342	0.142186689063	-0.00359599329859	0.306468578701	2.04232504947	9.02831963142	11.6329085125
11	2.18156155019	1.08302305215	-0.33387605851	3.26538797009	-0.478830765599	3.17870979937	0.112850547403	-0.0964260743293	0.352929813289	0.0970300877188	0.0697279484678	-0.316569681592	-0.211796872843	0.138094507738	-0.167787250547	0.329586560332	0.000759017128269	0.0636368581149	0.182496232734	-0.0210059165531	0.379758066461	2.81573013168	11.4733913836	15.9954357327
12	3.80367473963	0.652607968418	-1.50543884805	3.11904898798	0.161013458146	2.15729674667	0.127097849676	0.0073411377653	0.553798908237	-0.0538391018504	0.156234715507	0.130505796315	-0.453038656234	-0.126203125876	-0.27237731384	0.388179190706	0.0755893760627	0.0669569410313	0.217748170662	0.0555731021688	0.441186672688	-7.17002019227	15.9023382631	14.5471256355
13	0.724253252683	0.122306248301	-0.361085293513	1.244566985	-0.209641842706	1.66393164228	0.0302967341682	-0.0190281278452	0.163731721111	0.0276538529947	0.113129660255	0.0851478468182	-0.155183910752	-0.121364926056	-0.147582088553	0.24041765882	0.0417036431055	0.0100526342003	0.187049784114	0.00145672744395	0.24310523175	-7.99966416754	-0.456840379064	22.6297847243
14	5.53365552624	2.73399199847	0.376911856689	4.72485471441	3.26350369443	2.85262974224	-0.0639706772484	-0.881896732645	0.878755614394	0.658907119356	0.255863385077	0.190332652103	-0.863924028238	-0.00748325037771	-0.224417673114	0.778665202006	0.0949039518604	-0.0161288201745	0.418158823388	-0.180251708911	0.44886183973	-1.78762890585	11.0897526915	42.4208539039
15	1.29011138747	-0.921532593061	-0.885935517733	3.25254370442	1.99279607171	1.35081235476	-0.33796225169	-0.953190995273	0.517123958005	0.738332238038	0.284133121691	0.0264096612607	-0.849912913212	0.218471495341	-0.319667205054	0.822510952635	0.0719710702159	-0.120605607707	0.520476818781	-0.282553585224	0.431611771301	5.35703266485	7.30319019165	45.2970968869
16	1.22441663873	0.252432170218	0.386706562595	1.80680294739	-0.785435506397	2.409707695	0.00711711715322	-0.0651026330712	0.175321087523	0.0516965478873	0.0342777567187	-0.17604864811	-0.161106233462	0.14934321016	-0.0396612106589	0.217196835418	0.0290224368576	0.0173579623862	0.178538206102	-0.0538428022052	0.253636284972	6.68799037924	-2.11786712965	23.8855920386
17	4.2115732736	-0.228613421258	0.635899582637	2.64429902028	2.11854161945	3.5848241665	0.0375088475186	-0.181316256175	-0.312783826903	0.119776346676	0.000866279191029	0.2954138847	0.298737498508	-0.192250070635	-0.0629246824687	0.255316796376	-0.0190539693257	0.0489500861044	0.327006182976	0.0841251725994	0.325756351455	-26.733381529	-24.5009673534	41.7185176371
18	3.05984780027	-0.156138569604	-0.0118338326644	5.58018750161	-0.911580822054	3.1197164816	0.1162348406	-0.0225553163626	-0.0642405857095	-0.0862478032663	0.0398029764143	0.597918677389	0.0278502668877	-0.666228342068	-0.177391779329	0.198849066227	0.0307444290119	0.0438471412622	0.485007321238	0.0952567709607	0.40734197225	-34.5942396367	-17.012973738	39.1719374104
19	0.79183051899	0.145000801997	0.0814377411099	1.16495719264	-0.428067800747	2.10441630374	-0.0039372274488	-0.0421468122016	0.0641019062971	0.0616964716716	0.144286628156	0.204044288795	-0.0363361791424	-0.231985394267	-0.137240358124	0.208669500646	0.0344398321267	0.0205194837574	0.252288890525	0.0292111203675	0.255233835825	-17.9545681649	-12.2488885207	32.9732346522
20	1.59052700016	-2.90225676111	-2.0112520941	5.56565428787	4.09713255506	3.21396640432	0.027347096042	0.768357774175	-0.000379521536922	-0.616428277657	0.061372444719	1.00634164437	0.0642889931245	-1.13848805087	0.0114517955192	0.545254412879	-0.155176684847	-0.224999271685	0.629505904912	0.102698735283	0.442012611442	-24.436510065	-23.9256446305	13.1896223567
21	8.38923533459	2.25221296733	6.35517712677	0.890358015527	2.05122550685	5.24303906076	0.539613735553	0.523582073691	-1.02960421078	-0.389175864392	-0.216984805018	0.324153790231	1.8138332062	-0.361621724175	-0.372826444672	0.863234526591	-0.146589389902	-0.184930287158	0.574998779815	-0.0380704805037	0.400407331045	-19.4498805751	-30.6657229163	11.2367847381
22	1.5389463581	0.142008978725	-0.331192121307	1.83120729678	0.169937689582	1.02388873084	-0.00223092470959	0.0225565375864	-0.062571781953	-0.0608741611105	0.0569433720683	0.177080847855	0.16169283895	-0.184724899499	-0.0691826322659	0.259675762597	0.00765101582352	-0.0362455432873	0.211237737276	0.0254370846834	0.202757709526	-12.0674971041	-25.7842769477	32.8923999345
23	4.81921079786	-1.24188190301	2.01953386105	3.53828952204	0.832603399175	5.61037374795	0.0498272873044	-0.186561098684	-0.411874725274	0.0881441573887	0.084576552294	0.182344692349	0.33758864962	-0.369237147305	-0.152102806136	0.371056574633	0.00322643414687	-0.0408388990842	0.179103189019	0.0854578568259	0.151044275894	-4.33897292207	-41.9859924117	45.5082105594
24	5.32115186279	0.119213066814	1.55177595711	1.46246153204	-0.234771285839	3.59879290538	0.0579794926485	-0.327628181114	0.0361476579974	0.159046295272	0.0115525415171	0.177489381745	0.0577499912547	-0.0809669007552	-0.0569926918691	0.358354770214	0.0396762169545	-0.0173582947665	0.223929152349	0.0306334772255	0.156837181614	-1.106048522	-38.7785428755	49.385409137
25	5.99348761031	1.7533835921	-3.09953343592	2.14723382237	-1.46780717007	4.39570660655	0.0562870316416	-1.08120415193	0.0559921395513	0.563633580359	-0.124871318068	-0.239137025719	-0.00861808342955	0.616651763961	-0.140226630106	0.509005814434	0.0717625514144	-0.109312698949	0.368480953089	0.00682771968855	0.271457770078	6.62387177825	-41.5239952425	56.0380225889
26	4.32759738027	1.47528027799	-2.00342716187	1.70006117156	-1.08557672415	2.97881478649	-0.051422750651	-0.00664720507599	-0.240124119695	-0.208297984761	0.0631704456898	-0.156457375762	0.58747653055	0.236531688741	0.063336871967	0.453342773856	0.105723562316	-0.0583283677351	0.256704003146	0.0203823348131	0.238849984712	8.812795344	-46.9976472151	42.9256790648
27	0.942916436136	0.40765771666	0.0805980889225	1.45987627719	-0.210266141423	0.907206826175	0.035898001748	-0.0167795892439	0.092749656091	0.112916856309	-0.0164323588698	-0.120725722845	0.142026328231	0.157263390903	-0.013286095013	0.282489141826	0.064365183728	-0.0449448311509	0.259772110873	-0.0218282382878	0.219266261522	12.2902250851	-30.1265121373	41.2008138867
28	2.08665856571	1.14555449516	0.120495548214	2.21887624309	0.177643884535	1.30127883555	0.0745670304157	-0.0798748006635	-0.23241082688	0.0631612163488	-0.0289202480538	-0.304068953312	0.381192334814	0.167395224886	-0.0481825468359	0.34958577043	0.0730636162086	-0.0403145371792	0.218989894515	-0.00336756707417	0.213829604458	11.5373968905	-36.6507694558	34.0744168553
29	0.680202544647	0.141107228916	-0.117955373863	1.36986901458	-0.213321512934	0.875663435872	0.00789415218162	-0.0737184725857	0.0154481233461	0.00675806792111	0.0346018048324	0.000625948778608	0.0894555959606	0.047129314035	-0.0370325385061	0.286407184306	0.0376685217572	-0.0330578631298	0.210522751309	-0.0150362539257	0.179076994036	3.90000492617	-27.5066401615	35.8275904304
30	6.93196646318	5.71189318493	4.59307307709	7.57658025522	3.98727114771	3.74531135109	0.252994482776	-0.157861064978	-0.335602738228	0.591740416729	0.0513864519181	-0.514853900258	0.239590335342	0.364192179964	-0.429635652872	0.435584460164	0.0182331014183	-0.0686393024052	0.349652253049	-0.0630785866005	0.234807056652	15.0462790584	-18.518255984	55.1236410777
31	4.7565921357	1.8195814992	4.65822651434	2.34416555335	2.20862434095	5.3171669754	0.0468222350148	-0.340847733623	0.294527097581	0.500981890698	-0.223708938031	0.114636417366	-0.188006697953	-0.362085576316	0.243663278045	0.402797863	-0.0202853572032	-0.0273201264537	0.289401315783	-0.0739406288805	0.229170394936	9.36000231859	-11.8266747665	55.8933749827
32	1.25477141059	1.48730602974	0.499279944415	4.57751716516	0.890076677769	1.90488053402	0.0446768108267	-0.149099402922	0.02467969868	0.21638253266	0.0226717045766	0.125178969954	0.0235974345327	-0.0821643379158	-0.0611085969548	0.219648850764	0.0528067710386	-0.0130549506157	0.21342576253	-0.0126908065857	0.157254391491	-4.54865596629	-24.5933031626	42.2325884802

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 5 through 41 )	A	A	5 - 41	1 - 37
2	2	chain 'A' and (resid 42 through 58 )	A	A	42 - 58	38 - 54
3	3	chain 'A' and (resid 59 through 85 )	A	A	59 - 85	55 - 81
4	4	chain 'A' and (resid 86 through 108 )	A	A	86 - 108	82 - 104
5	5	chain 'A' and (resid 109 through 137 )	A	A	109 - 137	105 - 133
6	6	chain 'A' and (resid 138 through 195 )	A	A	138 - 195	134 - 191
7	7	chain 'A' and (resid 196 through 209 )	A	A	196 - 209	192 - 205
8	8	chain 'A' and (resid 210 through 225 )	A	A	210 - 225	206 - 221
9	9	chain 'A' and (resid 226 through 266 )	A	A	226 - 266	222 - 262
10	10	chain 'B' and (resid 5 through 20 )	B	E	5 - 20	1 - 16
11	11	chain 'B' and (resid 21 through 41 )	B	E	21 - 41	17 - 37
12	12	chain 'B' and (resid 42 through 85 )	B	E	42 - 85	38 - 81
13	13	chain 'B' and (resid 86 through 195 )	B	E	86 - 195	82 - 191
14	14	chain 'B' and (resid 196 through 209 )	B	E	196 - 209	192 - 205
15	15	chain 'B' and (resid 210 through 225 )	B	E	210 - 225	206 - 221
16	16	chain 'B' and (resid 226 through 266 )	B	E	226 - 266	222 - 262
17	17	chain 'C' and (resid 5 through 41 )	C	I	5 - 41	1 - 37
18	18	chain 'C' and (resid 42 through 85 )	C	I	42 - 85	38 - 81
19	19	chain 'C' and (resid 86 through 195 )	C	I	86 - 195	82 - 191
20	20	chain 'C' and (resid 196 through 209 )	C	I	196 - 209	192 - 205
21	21	chain 'C' and (resid 210 through 223 )	C	I	210 - 223	206 - 219
22	22	chain 'C' and (resid 224 through 266 )	C	I	224 - 266	220 - 262
23	23	chain 'D' and (resid 4 through 20 )	D	N	4 - 20	1 - 17
24	24	chain 'D' and (resid 21 through 41 )	D	N	21 - 41	18 - 38
25	25	chain 'D' and (resid 42 through 58 )	D	N	42 - 58	39 - 55
26	26	chain 'D' and (resid 59 through 85 )	D	N	59 - 85	56 - 82
27	27	chain 'D' and (resid 86 through 108 )	D	N	86 - 108	83 - 105
28	28	chain 'D' and (resid 109 through 137 )	D	N	109 - 137	106 - 134
29	29	chain 'D' and (resid 138 through 195 )	D	N	138 - 195	135 - 192
30	30	chain 'D' and (resid 196 through 209 )	D	N	196 - 209	193 - 206
31	31	chain 'D' and (resid 210 through 225 )	D	N	210 - 225	207 - 222
32	32	chain 'D' and (resid 226 through 266 )	D	N	226 - 266	223 - 263

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