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- PDB-9c5m: Trypanosoma cruzi R19T/K20S/C64Y mutant beta-3-HBDH structure in ... -

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Open data

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Basic information

Entry

Database: PDB / ID: 9c5m

Title

Trypanosoma cruzi R19T/K20S/C64Y mutant beta-3-HBDH structure in complex with NADH and malonate (P1 space group)

Components

Hydroxybutyrate dehydrogenase

Keywords

OXIDOREDUCTASE / Trypanosoma cruzi / NADH / 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: 1.69 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

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	9c5m.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb9c5m.ent.gz	1000.6 KB	Display	PDB format
PDBx/mmJSON format	9c5m.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9c5m_validation.pdf.gz	2.5 MB	Display	wwPDB validaton report
Full document	9c5m_full_validation.pdf.gz	2.5 MB	Display
Data in XML	9c5m_validation.xml.gz	116.9 KB	Display
Data in CIF	9c5m_validation.cif.gz	155.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c5/9c5m ftp://data.pdbj.org/pub/pdb/validation_reports/c5/9c5m	HTTPS FTP

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Related structure data

Related structure data	9c5hC 9c5iC 9c5jC 9c5kC 9c5lC 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) #102 - Jun 2008 Lactate Dehydrogenase similarity (1) #93 - Sep 2007 Citrate Synthase similarity (1) #77 - May 2006 Glucose Oxidase similarity (2)

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Assembly

Deposited unit

A: Hydroxybutyrate dehydrogenase

B: Hydroxybutyrate dehydrogenase

C: Hydroxybutyrate dehydrogenase

D: Hydroxybutyrate dehydrogenase

E: Hydroxybutyrate dehydrogenase

F: Hydroxybutyrate dehydrogenase

G: Hydroxybutyrate dehydrogenase

H: Hydroxybutyrate dehydrogenase

hetero molecules

235 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Hydroxybutyrate dehydrogenase

B: Hydroxybutyrate dehydrogenase

C: Hydroxybutyrate dehydrogenase

D: Hydroxybutyrate dehydrogenase

hetero molecules

defined by author&software
118 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: Hydroxybutyrate dehydrogenase

F: Hydroxybutyrate dehydrogenase

G: Hydroxybutyrate dehydrogenase

H: Hydroxybutyrate dehydrogenase

hetero molecules

defined by author&software
118 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	71.820, 73.030, 124.170
Angle α, β, γ (deg.)	74.180, 74.420, 67.350
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

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Components

#1: Protein	Hydroxybutyrate dehydrogenase Mass: 28578.861 Da / Num. of mol.: 8 / Mutation: R19T, K20S, C64Y Source method: isolated from a genetically manipulated source Details: genomic DNA / Source: (gene. exp.) Trypanosoma cruzi (eukaryote) / 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
#2: Chemical	ChemComp-MLI / MALONATE ION Mass: 102.046 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₂O₄
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-NAI / 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE / NADH Mass: 665.441 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₉N₇O₁₄P₂ / Feature type: SUBJECT OF INVESTIGATION
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2212 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	N

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.49 Å³/Da / Density % sol: 50.52 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / Details: 0.2 M Sodium Tartrate, 20% PEG 3350

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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: 1.69→40.16 Å / Num. obs: 237502 / % possible obs: 96.2 % / Redundancy: 3.6 % / B_iso Wilson estimate: 18.85 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.13 / Net I/σ(I): 7.8
Reflection shell	Resolution: 1.69→1.73 Å / Redundancy: 3.7 % / R_merge(I) obs: 1.115 / Mean I/σ(I) obs: 1.3 / Num. unique obs: 17320 / CC_1/2: 0.54 / % 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: 1.69→40.16 Å / SU ML: 0.1719 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 18.9887
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1747	1986	0.84 %	Random
R_work	0.1481	235476	-	-
obs	0.1483	237462	96.26 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 24.86 Å²

Refinement step

Cycle: LAST / Resolution: 1.69→40.16 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15601	0	448	2221	18270

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0084	16433
X-RAY DIFFRACTION	f_angle_d	0.9436	22360
X-RAY DIFFRACTION	f_chiral_restr	0.0539	2630
X-RAY DIFFRACTION	f_plane_restr	0.0077	2841
X-RAY DIFFRACTION	f_dihedral_angle_d	13.6373	5876

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 (%)
1.69-1.73	0.2622	138	0.2623	16542	X-RAY DIFFRACTION	94.53
1.73-1.78	0.2778	143	0.2457	16574	X-RAY DIFFRACTION	94.55
1.78-1.83	0.2692	138	0.2343	16535	X-RAY DIFFRACTION	94.77
1.83-1.89	0.2621	144	0.2318	16364	X-RAY DIFFRACTION	94
1.89-1.96	0.2947	143	0.2044	16709	X-RAY DIFFRACTION	95.55
1.96-2.04	0.2076	140	0.1764	16813	X-RAY DIFFRACTION	96.21
2.04-2.13	0.1903	149	0.1539	16817	X-RAY DIFFRACTION	96.29
2.13-2.24	0.1723	137	0.1425	16897	X-RAY DIFFRACTION	96.54
2.24-2.38	0.1949	145	0.1358	16873	X-RAY DIFFRACTION	96.78
2.38-2.57	0.1474	144	0.1292	16982	X-RAY DIFFRACTION	96.95
2.57-2.82	0.1777	136	0.1339	16912	X-RAY DIFFRACTION	97.13
2.82-3.23	0.1638	145	0.133	17120	X-RAY DIFFRACTION	97.8
3.23-4.07	0.1309	142	0.1207	17122	X-RAY DIFFRACTION	98.01
4.07-40.16	0.1361	142	0.1288	17216	X-RAY DIFFRACTION	98.55

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	3.38758129104	0.399919936714	1.06798712805	2.22654330343	0.69237151278	5.21728834957	0.0396563445114	0.18075001659	-0.0358035171204	-0.183699574466	0.010024870411	-0.0840748532964	0.0347566383311	0.0676915507648	-0.0607014837695	0.165593229417	0.0584266498833	0.0259167647513	0.124491808767	-0.014230406776	0.107467332151	-13.066	-29.033	11.78
2	5.98425573089	1.04000682306	-1.47625130693	0.564432419025	0.0176533293456	1.70580897448	-0.0382073002555	0.262983505962	0.0283920882424	-0.149620561775	0.0650184384694	0.0658298613447	-0.0392798534088	-0.0300765705883	-0.02385823297	0.222036577025	0.0464239862579	0.0146542588232	0.117755530201	-0.0237088977235	0.145651980009	-13.638	-33.861	8.258
3	2.10177482071	1.29523829851	0.0509090468187	3.70446438156	-1.3481414436	1.18256273517	-0.355312232956	-0.362116230104	-0.362371513069	0.169130197218	0.185813238723	0.117787625459	0.305106338123	0.121325047229	0.215214348977	0.322726793958	0.043958107458	0.0329547335768	0.201335510203	-0.0155707496084	0.180934687496	-17.362	-42.553	17.632
4	2.27341750488	-0.877847951069	0.558645399351	0.714607795829	-0.178165065917	0.921161794635	0.108459626951	0.22657357842	-0.0946531981619	-0.0556756293223	-0.126177207324	0.0691899636984	0.113780847181	0.0587582547978	0.00202661871478	0.205992651667	0.00570687578663	-0.00435626055752	0.144387436213	-0.0246354621761	0.148060851103	-29.48	-27.587	15.571
5	8.71982787683	-2.2177536806	6.21490328981	1.80817480097	-1.36572596122	5.89802060919	0.15818911836	0.110421745506	-0.320260236425	-0.0654114317176	-0.0589172008462	0.117122621799	0.287543707202	0.0885736490791	-0.143389604691	0.193998214472	0.0145209479174	0.0325850164153	0.119257409318	-0.0044069677456	0.133527934014	-26.979	-34.029	22.528
6	1.66749839739	-0.411547576187	0.166785462841	0.625143411532	0.195555938121	0.387805821033	-0.00574401856885	-0.033592799859	-0.008584119695	0.00871752427171	0.0203780838191	-0.0035948911441	0.0482263027968	0.0173563983065	-0.0143328666533	0.17209901183	0.017662537243	0.00545339282896	0.121577810827	0.00357980487738	0.112423952281	-25.31	-22.286	23.48
7	4.72307659949	-5.90349057348	3.70331080512	8.6575906292	-3.15921338971	5.22526255831	0.18663875483	0.130627438337	-0.33687484494	-0.341952082284	0.0770796922792	0.285709460592	0.349569200507	-0.0150699122084	-0.227651324594	0.248387234373	0.00894655590155	-0.0223930951414	0.211652974266	0.0335787455168	0.150996067121	-34.177	-16.627	1.695
8	5.17275494983	-0.534995817729	4.58374218403	0.774517680983	0.126976451314	7.93646953944	-0.0803033543819	0.08923398933	0.139505399728	0.0548046027444	-0.0982712199861	-0.0014352867324	-0.0857637508934	0.491025444305	0.16963020652	0.23087478618	0.0159923162274	-0.00232995382553	0.203881101148	0.0594346307385	0.170668460129	-32.88	-7.867	1.038
9	1.92499367407	-1.34641817752	0.820627752352	2.02230210225	-1.13100120411	1.48400879988	0.0498323128132	0.0939215527185	0.0617942803547	-0.0933298075477	-0.0352308749778	-0.032640484929	0.0163642390215	0.0765149912301	-0.017113594916	0.157419716916	0.00190691288868	0.00606241315418	0.130147869389	0.00218013698365	0.108847850964	-19.51	-14.006	19.58
10	1.55000488771	0.596103679025	1.24415307605	3.50160090616	-0.227456995005	4.76265753456	0.110248101221	0.156779358763	-0.0873872765476	-0.225881706512	-0.040242416571	-0.549068366262	0.0462515727826	0.405024704045	-0.117212748313	0.128426886132	-0.0229835085119	0.0272712426708	0.245937758718	0.0314763193479	0.304250657501	0.136	-3.256	22.894
11	3.14224698409	0.0685231624564	0.403340620016	3.33642859131	-0.0991763539845	2.54160066013	0.0138242312267	-0.40187325305	0.047394355847	0.180634754474	-0.225755987134	-0.227386885034	-0.134236253712	0.228923400598	0.142478037288	0.111718516095	-0.0365864495356	-0.0180289627373	0.258640325744	0.0356338296543	0.226049976498	0.006	-0.867	33.116
12	2.39065433988	-1.45360239765	-0.742071997796	3.61395997516	1.68991653048	1.99799650742	0.123559480997	-0.0262240913182	0.298627239982	0.162223081486	-0.0426179589027	-0.41741728074	-0.0585761916316	0.060918941228	-0.0685615217442	0.16004315198	-0.0856864789267	-0.0141061018063	0.216542911719	0.0102362931583	0.279411477986	0.204	7.094	30.605
13	0.979202133971	-0.0590594334016	-0.593114262603	0.751064341314	-0.128911742318	1.47415028849	0.0556545799575	-0.0915334812914	0.108294254777	0.0279632873421	-0.0222805784667	-0.0955096553851	-0.117701037562	0.128814066601	-0.0392272684281	0.1466506871	-0.0194194418096	-0.00793109403249	0.146230291648	-0.00620345270022	0.162267231585	-17.106	1.166	33.261
14	4.18395176469	-2.41318262186	0.0587304488729	8.00198329521	-3.73185338207	2.07332601226	-0.108333748386	-0.88653780898	0.355666873926	0.910185715151	-0.337471192629	-0.569661433122	-0.445560952323	0.688473100092	0.467686666323	0.29967435497	-0.0193963865829	-0.090296806916	0.429361319137	-0.0358933320162	0.234387109797	-10.453	-9.128	53.714
15	8.95061838315	0.829824696693	5.07239488319	2.18531503799	-0.578246704704	3.39232871009	0.314561255379	-0.151737345951	-0.420875111006	0.876783932956	-0.20187534028	-0.5755370585	0.94991468046	0.852771028025	-0.11717481737	0.485104001966	0.120633759156	-0.0716699121203	0.436339376482	0.0602119403699	0.254018364583	-11.01	-17.595	53.915
16	1.26399048297	-0.132352166688	0.152672845964	1.56300297308	-0.899694910204	1.66115070881	-0.0100727229258	-0.028042241577	0.0124838275489	0.0557390526988	0.00863726421383	-0.0789640066718	0.000518477671828	0.143704552346	-0.0028674643603	0.164939624082	0.0144469061246	0.0012706502835	0.153358695751	-0.0155856875573	0.153091724556	-14.441	-13.19	31.199
17	4.66530370185	-0.366811888548	0.856435805535	4.70300162389	0.0385156619441	4.10762213206	0.0222027699545	0.138412349647	0.2155676932	-0.0350917734394	0.0140462353333	0.25682511277	-0.281447394255	-0.173999694415	-0.100879061217	0.169960320654	0.0496061689844	0.0353091528075	0.12661120824	-0.0101329672921	0.160904596293	-49.831	9.289	44.283
18	6.94449023313	2.15116953009	-0.0199426474911	2.90134693601	-0.187957145847	2.1456094168	-0.0967454110507	0.0260175041814	0.38205482847	0.144473020027	0.114479230507	0.144914398987	-0.316674205918	-0.103898600305	-0.0136038593032	0.259588021471	0.0307024301083	0.0417696627891	0.131591452715	-0.0281609829629	0.23517423136	-45.987	14.726	49.431
19	0.732103179377	0.0255681375671	-0.426248033432	0.816091664378	-0.271010102124	1.46988071129	0.0565922187	-0.0431726888358	0.123736842068	0.0396852558511	-0.0146425852966	0.0269094842133	-0.128364088771	0.0503668835427	-0.0527932388858	0.176437096169	0.00184084064379	0.0133644077823	0.134281983259	-0.0123447951526	0.169499418903	-33.934	3.987	39.888
20	7.2060869547	5.27771977202	-4.87542379041	7.12026249237	-4.82619620952	3.7909177941	0.180753307668	0.636280769796	0.750621691192	-0.741578293177	0.0683825972674	0.0160683893827	-0.780093072171	-0.465965858094	-0.239066458363	0.479026850706	0.0593935717474	-0.0145302662264	0.314027936634	0.116369294525	0.353839986322	-40.314	14.436	19.519
21	3.61859300457	-4.94734783682	2.90964242364	7.41284489154	-5.22881355463	4.76037749457	-0.114868495928	0.577471271359	0.385811304527	-1.30846294384	0.20580849472	0.900162831175	-0.442078581158	-0.7018348109	-0.307951176008	0.51159190379	0.0268974370601	-0.138040153591	0.450677460514	0.179447899448	0.384658215614	-44.305	9.315	13.905
22	0.842232768402	-0.169502723299	0.0686392787345	0.756538084175	-0.421474810811	2.36910673251	0.00518317646844	0.047669569096	0.0300318327979	0.00281114356211	-0.0484164093144	0.0816050665523	-0.0333724913634	-0.0477308916114	0.0293714177446	0.160006834763	-0.00553455189925	-0.0123688952019	0.12072928432	-0.0115083941721	0.184523798432	-44.24	-4.035	33.245
23	2.99199450516	0.427177095841	0.940084910691	2.99032140912	-1.0218586806	3.92204704743	-0.0730737443494	-0.147911690804	-0.286653551768	0.221063385678	-0.0451951774874	0.316511635425	0.30185019718	-0.277971761926	0.0483622720531	0.180189404974	-0.0612358259587	0.0756993049659	0.19671726141	-0.0231050128485	0.276343437251	-57.617	-25.007	37.846
24	2.56015198263	-1.62139854275	-1.66473575528	2.01373529487	1.36545099029	2.50545494479	-0.11425848564	0.156912463374	-0.265552132748	0.149293124442	-0.0658284326662	0.253425796706	0.268380506555	-0.288368699944	0.197735618453	0.194309746759	-0.079906335442	0.04197060004	0.201627741035	-0.0420720154602	0.376101289274	-60.378	-30.441	32.495
25	1.13760607989	-0.965947782746	0.00378991656603	0.947273799147	-0.352720890363	0.828740433562	-0.0573882670431	-0.0412712715146	-0.248063158794	0.0599579471337	0.00863944552641	0.206127578959	0.0963874693287	-0.0349238977961	0.036548736798	0.199041384822	-0.0246700178202	0.0214596072654	0.118463915033	-0.0267747512741	0.227055777245	-42.201	-30.153	32.722
26	6.13746200355	-5.88312227819	2.88662280771	7.11717113268	-2.88568178834	3.04495721015	0.143667216823	0.0619921381422	-0.325965308352	-0.231415790888	-0.126087673761	0.321131727301	0.256917565227	-0.064799820578	-0.056877687098	0.139851787608	-0.0358819307751	0.0158242706306	0.130662968703	-0.0429525590424	0.186940232915	-46.602	-27.888	23.871
27	1.10867498196	-0.419286170124	0.155951966754	1.07372209242	-0.114005741188	0.853676809613	0.00326366511899	0.00580836707898	-0.054061620275	0.0367602352904	-0.0502593785399	0.130254106316	0.0834999977634	-0.00477448920471	0.0321441411638	0.142451313239	-0.00845018679451	0.0145545282484	0.111601425825	-0.0098614861291	0.149224898093	-41.632	-19.837	30.975
28	5.73955066724	-5.67056252612	4.95291034291	6.45053914342	-4.16578781951	4.88717156589	0.170475218017	-0.238928929052	-0.485143086538	0.29083907252	0.174060501537	0.290847210553	0.705092096582	-0.0427381084681	-0.203496212443	0.367879059711	0.0132748408116	0.023931748304	0.199713301746	0.0530588584758	0.224309870455	-35.632	-34.98	49.194
29	1.27329197613	-0.422109042565	0.2832581362	1.17782996447	-0.340986226192	1.38280529001	-0.0676667834818	-0.177789178366	-0.0575904898504	0.18612288747	0.0515676106498	0.105656614424	0.124262178018	-0.060585815322	-0.00891947569243	0.18048025905	0.00721985954209	0.0380010730291	0.119512967926	-0.00879692223843	0.123995674473	-40.447	-18.28	44.075
30	3.67915225285	0.569070205728	1.66524482973	2.59629435217	2.05715345937	3.69719759811	0.0132752924035	-0.126441687188	-0.193630049886	0.0664789847107	0.031007424797	0.00561985818289	0.154613672358	-0.162089249217	-0.0613554289792	0.200240708931	0.0267765548861	-0.0106306057515	0.127947657359	0.0418695590706	0.116840987069	-37.792	-46.785	101.794
31	1.66580027089	0.900362461	0.0526106921972	3.24666985515	0.0545236118889	2.55070149126	-0.000861936494165	-0.104867829248	0.004078856222	0.232865085357	0.0112943308921	0.0378139546737	-0.126733113385	0.128437517279	-0.0151690107808	0.191513216644	0.0320629959978	-0.00168705665522	0.137635777951	0.0270723959991	0.0979608413703	-35.062	-42.299	108.636
32	3.02994642602	3.36389054668	-1.08412049727	4.87508122707	-1.91640345475	2.17408340627	0.0391952925111	-0.168185267757	0.0557028951315	0.135232629936	-0.000486525972241	0.0269488907409	0.0350766566129	-0.0278785200369	-0.0375040939482	0.179465881003	0.0521225311902	-0.0166596763383	0.169274751999	0.0159044764185	0.150360226605	-31.018	-45.024	109.363
33	8.14702767883	6.29748433628	-0.576837867197	7.93670642925	-1.21743591407	2.83963917577	-0.028767810322	-0.0314862264738	-0.0888008224707	-0.48446498183	-0.0817556712191	-0.231884285936	0.28531589614	0.405887116941	0.145961815098	0.198883766216	0.0710222176964	0.0115031379359	0.216960077367	0.01756369676	0.138441503261	-22.245	-45.709	99.749
34	0.392906864488	0.00205847396433	-0.00962607415761	2.24652487396	-0.110942900858	0.370382426456	0.00127777742917	-0.0393302942591	0.0266565919705	0.140126913449	-0.0445480078483	-0.00217133098551	-0.0156528490386	0.0539987143157	0.039135715425	0.186102347987	0.0144721836655	-0.0135959886352	0.183335030927	-0.0104017239987	0.144932264673	-30.5	-28.437	101.89
35	1.61652766346	1.02957690776	1.38346325392	5.15250767677	4.52314773839	4.79277977731	-0.0501158607476	0.0241212153137	-0.0406185014667	0.117807039219	0.188917501103	-0.218946174488	0.140824141352	0.250053748705	-0.137022647693	0.147003467622	0.0303241637695	0.000524480281607	0.15408283492	0.0268976178946	0.110357052917	-26.239	-33.893	94.619
36	0.542242144411	0.0672278315581	0.0070431363222	1.20598881401	-0.0536261564649	0.467179030756	0.0144810895008	-0.0339542743543	0.00326156256424	0.0141986754268	0.0146189519905	0.0190672467964	-0.0080163147182	-0.00285336429759	-0.0266879966	0.167453464043	0.0282316776297	-0.0044479067456	0.149340895957	0.00349118351807	0.125629407899	-37.397	-30.13	94.284
37	5.02418307523	-3.02331236855	-3.68755309153	9.14728676564	6.96773657539	5.78635240919	-0.0144736628076	-0.287210902396	0.136495304639	0.284620207724	0.533024743682	-0.453772051816	0.0583367304604	0.305625628652	-0.47641299031	0.209587901028	0.0552676698897	-0.00409633759312	0.251433548186	-0.048902666534	0.155352559029	-38.206	-19.412	116.183
38	0.640628126183	1.05294106824	0.943314400822	3.89838463697	3.45985657982	3.08417525735	-0.0599771062641	-0.129432025998	0.0445974331806	-0.018766170587	-0.0770770286418	0.0159451785541	0.0539763824005	-0.244551777824	0.125571169058	0.26641339209	0.0560833382491	0.0417183935943	0.213716019359	-0.011662333138	0.178804228354	-46.808	-17.036	116.841
39	0.692825070477	-0.617775631253	-0.585306034968	2.41578165995	1.26037072086	1.90190316903	0.0294973465241	-0.0206021438475	-0.0109832298949	0.0417296021567	-0.0238688274229	0.0687680709988	0.00257571591066	-0.0711613145911	-0.009397992288	0.128244515266	0.0129322750684	-0.00401592897115	0.148246847101	0.00962142217257	0.135199438667	-47.176	-31.661	98.671
40	4.59180304815	0.31169802088	-1.77216975149	3.93406723953	3.45072020982	3.96386800602	0.0577069356061	-0.37478245934	-0.548324132316	0.404717678699	0.0515255951085	0.219087752757	0.357473811205	-0.0372633078487	-0.141131185215	0.138078582703	-0.0428186741293	-0.0226227559963	0.107598435049	0.0646036460166	0.291275526098	-65.581	-43.44	95.568
41	3.4803662792	0.945944909234	-1.03258404772	2.56224509474	0.334750993936	3.64564835329	-0.0391214357672	0.163160997099	-0.273845044358	-0.264151156106	-0.0812213441539	0.360988069982	0.166939411428	-0.0809882002103	0.0625752682528	0.176641204563	-0.0135643516857	-0.0358166090194	0.090933446872	-0.00585884211016	0.262709517376	-68.052	-44.122	86.349
42	1.15809348387	-0.549873301543	0.517953970292	4.02427189674	-1.45683609548	2.45661905702	0.0689143160686	0.0400647971043	-0.224835673944	-0.0864553267275	-0.0178799136083	0.396646818681	0.179986590868	-0.108183669342	-0.0494620716283	0.131819975603	-0.0383206505586	-0.0196835881318	0.186248601924	0.0193878698829	0.325376904075	-75.003	-40.944	89.096
43	0.653260201973	0.0988327246008	-0.0331214311055	0.754548859462	-0.260018276767	0.91044083079	-0.0185612800683	-0.0315888460982	-0.030617112453	-0.0631346823683	0.0703865744083	0.163325003852	0.0565990220888	-0.084696290159	-0.0578512579228	0.157615850313	0.00112016435548	-0.0209488827365	0.147173131242	0.0182032612273	0.200943667584	-62.488	-27.839	85.593
44	7.51389836481	-3.8988027785	-4.03203156203	2.84735762718	1.83534182082	2.41589907078	-0.165334771803	0.950334820797	-0.227983122905	-0.877701589406	-0.0562486003446	0.355788236087	0.14210098262	-0.51645399615	0.242858901876	0.481767759814	-0.0805298696179	-0.071661079347	0.320261450959	-0.0453343440585	0.216796148262	-56.951	-38.545	65.01
45	5.75438861979	3.90696262197	4.1047768191	4.62362511046	5.89584747421	7.82823451047	0.0926021116437	0.787916223478	-0.671878452916	0.0970155207934	0.0995948534048	-0.326861011342	1.40993984241	0.514317956632	-0.247724839233	0.572309771197	0.0472294836092	-0.0176330726988	0.327961348038	-0.0785922387179	0.243722372362	-49.048	-41.641	64.587
46	1.20317130815	-0.314161495445	-0.931086490998	1.37131632988	0.341412282697	1.44215405472	-0.0233204455971	-0.0133871339374	-0.075384992684	-0.0636170479218	0.014173859196	0.0740833980553	0.100843210927	0.0297185454325	0.0204198981562	0.159044539621	0.00173845645607	-0.0358374687035	0.133790683528	0.0101272099684	0.158718736617	-50.613	-36.299	87.402
47	3.65234891392	-0.398477563745	-0.109476653197	4.25952013523	0.286775428603	5.21708636129	0.00398214327479	-0.0269624014975	0.331445605543	0.0512978646792	-0.0591939138041	0.195876368196	-0.233231261439	-0.132619924336	-0.0464388248146	0.170202689986	0.0366424345506	-0.0107585361162	0.0728259255598	0.0238915007363	0.192282775284	-56.94	4.84	73.397
48	6.06134169325	3.95992057515	-1.73126533524	6.39598054858	-2.47181434224	2.00041463725	0.131909085663	-0.00504894027482	0.506589561464	0.166447042868	0.0153864492503	0.347326516448	-0.235949255314	-0.192494432654	-0.142726860183	0.214023978406	0.036924141631	-0.014154975147	0.174927007266	0.0272237528496	0.260478435282	-62.216	7.304	71.961
49	5.20613750352	5.40877733563	-6.86838081018	5.82818934953	-7.23829634403	9.12740834738	-0.232953137234	0.378284899492	0.406400810731	-0.95557900666	0.314893281792	0.52081823496	0.514086551942	-0.290091051404	-0.0829627126384	0.283737402961	-0.0274626019366	-0.0996019660529	0.206738791503	0.0604539951493	0.267998661147	-66.249	-2.395	63.886
50	0.823364482509	-0.0454019281839	-0.333573407359	0.646493326831	-0.150869088757	0.737019019528	-0.000562997975895	0.0257893275927	0.070935762175	-0.0529197898724	0.0559140166449	0.11795821644	-0.0361161407563	-0.0575537031195	-0.0636240304	0.16449239965	0.0129612611046	-0.0197714180037	0.131051613719	0.0160219824416	0.173488038481	-58.331	-11.413	78.234
51	9.04182508103	3.45525232431	-3.57071146595	5.77398806916	-3.0298405224	2.03709060337	0.111407814892	-0.563631754439	0.321667756055	0.750591501638	0.101440087436	0.810812483363	-0.715008017209	-0.848564608376	-0.128671991447	0.326788052146	0.115866636241	0.0835370143342	0.376221995444	-0.0740162889966	0.351624044104	-64.196	-0.855	98.556
52	3.66794902369	-3.74427814449	-3.92930646969	3.94030772071	4.00305349966	4.22180168771	-0.0331446606452	-1.13419311911	0.927176620814	0.486272667692	0.15317036336	-0.0614665260054	-0.877093092126	-0.219291442788	-0.238065292081	0.483896047623	0.0732262138066	0.0868844513827	0.428228063575	-0.165066871123	0.349891747715	-57.69	0.944	103.862
53	0.681511270881	-0.0315617576376	-0.509636912999	1.52814999882	-0.056575364184	3.84512754501	0.00115293953918	-0.06208011734	0.0322450275374	0.024803693802	-0.0105544579689	0.0401733984436	-0.0741109908389	0.0326630975727	0.00410360584396	0.129313233465	0.0109550133566	-0.0109433042082	0.138173714815	-0.0131363825635	0.150218631638	-46.322	-5.423	84.31
54	2.49009945897	0.00127648896002	-0.420805920752	2.37189151643	-0.10303482868	2.72089055434	-0.0116110386068	0.162719301084	0.366727197675	-0.130919873892	-0.0142044291876	0.0325672109691	-0.476187713958	0.0139613695999	0.101338957251	0.212739252154	-0.0367223471973	-0.0195844833199	0.140353897428	0.0327151933561	0.216562805613	-27.436	3.596	76.85
55	2.48761348225	-1.35260024347	-0.25904657537	2.68904833965	-1.1190392018	2.13115124197	0.0889622041792	0.177003127481	0.170335849015	-0.170479986205	-0.0922579116982	-0.202748258076	-0.0962349983013	0.241578303688	0.0130435833492	0.174802197546	-0.0573303057229	-0.0180939871779	0.18844697074	0.0105519087564	0.239818280853	-15.848	-2.994	78.947
56	2.83738264929	-2.66944054021	2.20567680343	2.82454018552	-2.99914363381	4.60002771086	0.0245223074508	-0.228642496164	0.194035710938	0.515697391039	-0.167277087106	-0.461292491368	-0.277185575497	0.253957963509	0.119840211622	0.187451747822	-0.0650090000618	-0.0261162117017	0.25142774469	-0.0177599705909	0.248540503766	-14.804	-2.511	91.845
57	0.585174373748	-0.284125053594	-0.251207524094	3.84705581802	0.373186297394	0.971557670858	-0.0336917578785	0.00373091134175	0.0187159152008	-0.102101919423	0.0389770174209	-0.227124422722	-0.0211415631673	0.11681869097	-0.0169133689113	0.114422487799	0.00824708156931	-0.0116460838741	0.176152575201	0.0100609529449	0.157907557374	-23.452	-17.965	84.175
58	2.64661605937	-2.75904947295	-1.16654362458	6.18748749299	2.86497735284	2.87715837037	-0.0561864101356	-0.0451479834576	0.146524023566	0.0437772554583	0.0918857002628	-0.310498418844	-0.0789930427863	0.218679420147	-0.0643226982917	0.118827432034	-0.025205345984	-0.0170602953137	0.156394472555	0.01991749141	0.125565145483	-23.315	-13.322	92.865
59	0.788881066842	-0.301848558102	-0.171263633336	1.96862164652	0.217156914179	0.991572931763	-0.0207042796779	0.0155926612149	0.0682580158931	0.000939335996697	-0.0112567360512	-0.06621506073	0.0107293956297	0.035875468835	0.0217787557635	0.120136897288	0.00367673890535	-0.00666941511775	0.125366110158	0.00508329341085	0.117448705622	-33.037	-14.468	86.238
60	5.94192613907	-0.938978987613	-0.0654548646249	4.62309613878	5.79107285523	7.71019758231	0.105670152838	-0.092445596701	-0.0707254545798	-0.215576175453	0.0663156436965	-0.545719429806	0.407445546412	0.56110120721	-0.192961192847	0.274071902833	0.0603856929103	0.0590607363587	0.214815352967	0.00645643249962	0.193696059087	-22.806	-26.687	67.814
61	0.727257109439	-0.203106982099	0.052420559468	1.78873834044	0.260448240899	1.25488559817	0.0374607689698	0.0945833221028	0.019475405286	-0.216594763155	-0.0641679683914	-0.0274082878491	0.0457437129402	0.0327328451932	0.00257858629134	0.149857532255	0.0159136072494	0.00585099223401	0.128852220249	0.017947422495	0.106284432579	-35.556	-15.212	73.268

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 5:47 )	A	5 - 47
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 48:71 )	A	48 - 71
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 72:85 )	A	72 - 85
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 86:108 )	A	86 - 108
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 109:137 )	A	109 - 137
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 138:195 )	A	138 - 195
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 196:209 )	A	196 - 209
8	X-RAY DIFFRACTION	8	( CHAIN A AND RESID 210:223 )	A	210 - 223
9	X-RAY DIFFRACTION	9	( CHAIN A AND RESID 224:266 )	A	224 - 266
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 2:20 )	B	2 - 20
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 21:47 )	B	21 - 47
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 48:85 )	B	48 - 85
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 86:195 )	B	86 - 195
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 196:209 )	B	196 - 209
15	X-RAY DIFFRACTION	15	( CHAIN B AND RESID 210:223 )	B	210 - 223
16	X-RAY DIFFRACTION	16	( CHAIN B AND RESID 224:266 )	B	224 - 266
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 4:47 )	C	4 - 47
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 48:86 )	C	48 - 86
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 87:195 )	C	87 - 195
20	X-RAY DIFFRACTION	20	( CHAIN C AND RESID 196:209 )	C	196 - 209
21	X-RAY DIFFRACTION	21	( CHAIN C AND RESID 210:223 )	C	210 - 223
22	X-RAY DIFFRACTION	22	( CHAIN C AND RESID 224:266 )	C	224 - 266
23	X-RAY DIFFRACTION	23	( CHAIN D AND RESID 6:47 )	D	6 - 47
24	X-RAY DIFFRACTION	24	( CHAIN D AND RESID 48:85 )	D	48 - 85
25	X-RAY DIFFRACTION	25	( CHAIN D AND RESID 86:108 )	D	86 - 108
26	X-RAY DIFFRACTION	26	( CHAIN D AND RESID 109:137 )	D	109 - 137
27	X-RAY DIFFRACTION	27	( CHAIN D AND RESID 138:195 )	D	138 - 195
28	X-RAY DIFFRACTION	28	( CHAIN D AND RESID 196:209 )	D	196 - 209
29	X-RAY DIFFRACTION	29	( CHAIN D AND RESID 210:266 )	D	210 - 266
30	X-RAY DIFFRACTION	30	( CHAIN E AND RESID 5:20 )	E	5 - 20
31	X-RAY DIFFRACTION	31	( CHAIN E AND RESID 21:47 )	E	21 - 47
32	X-RAY DIFFRACTION	32	( CHAIN E AND RESID 48:71 )	E	48 - 71
33	X-RAY DIFFRACTION	33	( CHAIN E AND RESID 72:85 )	E	72 - 85
34	X-RAY DIFFRACTION	34	( CHAIN E AND RESID 86:108 )	E	86 - 108
35	X-RAY DIFFRACTION	35	( CHAIN E AND RESID 109:137 )	E	109 - 137
36	X-RAY DIFFRACTION	36	( CHAIN E AND RESID 138:195 )	E	138 - 195
37	X-RAY DIFFRACTION	37	( CHAIN E AND RESID 196:209 )	E	196 - 209
38	X-RAY DIFFRACTION	38	( CHAIN E AND RESID 210:223 )	E	210 - 223
39	X-RAY DIFFRACTION	39	( CHAIN E AND RESID 224:266 )	E	224 - 266
40	X-RAY DIFFRACTION	40	( CHAIN F AND RESID 4:20 )	F	4 - 20
41	X-RAY DIFFRACTION	41	( CHAIN F AND RESID 21:47 )	F	21 - 47
42	X-RAY DIFFRACTION	42	( CHAIN F AND RESID 48:85 )	F	48 - 85
43	X-RAY DIFFRACTION	43	( CHAIN F AND RESID 86:195 )	F	86 - 195
44	X-RAY DIFFRACTION	44	( CHAIN F AND RESID 196:209 )	F	196 - 209
45	X-RAY DIFFRACTION	45	( CHAIN F AND RESID 210:223 )	F	210 - 223
46	X-RAY DIFFRACTION	46	( CHAIN F AND RESID 224:266 )	F	224 - 266
47	X-RAY DIFFRACTION	47	( CHAIN G AND RESID 5:47 )	G	5 - 47
48	X-RAY DIFFRACTION	48	( CHAIN G AND RESID 48:71 )	G	48 - 71
49	X-RAY DIFFRACTION	49	( CHAIN G AND RESID 72:85 )	G	72 - 85
50	X-RAY DIFFRACTION	50	( CHAIN G AND RESID 86:195 )	G	86 - 195
51	X-RAY DIFFRACTION	51	( CHAIN G AND RESID 196:209 )	G	196 - 209
52	X-RAY DIFFRACTION	52	( CHAIN G AND RESID 210:223 )	G	210 - 223
53	X-RAY DIFFRACTION	53	( CHAIN G AND RESID 224:266 )	G	224 - 266
54	X-RAY DIFFRACTION	54	( CHAIN H AND RESID -1:32 )	H	-1 - 32
55	X-RAY DIFFRACTION	55	( CHAIN H AND RESID 33:71 )	H	33 - 71
56	X-RAY DIFFRACTION	56	( CHAIN H AND RESID 72:85 )	H	72 - 85
57	X-RAY DIFFRACTION	57	( CHAIN H AND RESID 86:108 )	H	86 - 108
58	X-RAY DIFFRACTION	58	( CHAIN H AND RESID 109:137 )	H	109 - 137
59	X-RAY DIFFRACTION	59	( CHAIN H AND RESID 138:195 )	H	138 - 195
60	X-RAY DIFFRACTION	60	( CHAIN H AND RESID 196:209 )	H	196 - 209
61	X-RAY DIFFRACTION	61	( CHAIN H AND RESID 210:266 )	H	210 - 266

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