PDB-9ccr: Crystal structure of the EspE7 thioesterase mutant R35A from the ...

ID or keywords:

Entry

Database: PDB / ID: 9ccr

Title

Crystal structure of the EspE7 thioesterase mutant R35A from the esperamicin biosynthetic pathway at 1.6 A

Components

Thioesterase

Keywords

HYDROLASE / thioesterase / hot-dog / enediyne biosynthetic pathway / esperamicin biosynthesis / Natural product biosynthesis

Function / homology

Thioesterase-like superfamily / HotDog domain superfamily / DODECYL-COA / : / Thioesterase

Function and homology information

Biological species

Actinomadura verrucosospora (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.57 Å

Authors

Miller, M.D. / Hankore, E.D. / Xu, W. / Kosgei, A.J. / Bhardwaj, M. / Thorson, J.S. / Van Lanen, S.G. / Phillips Jr., G.N.

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	R01-GM115261	United States
National Institutes of Health/National Cancer Institute (NIH/NCI)	R01-CA217255	United States
National Science Foundation (NSF, United States)	STC-1231306	United States

Citation

Journal: To Be Published
Title: Functional and structural studies on the esperamicin thioesterase and progress toward understanding enediyne core biosynthesis
Authors: Hankore, E.D. / Miller, M.D. / Kosgei, A.J. / Xu, W. / Tan, K. / Endres, M. / Bhardwaj, M. / Joachimiak, G. / Joachimiak, A. / Phillips Jr., G.N. / Thorson, J.S. / Van Lanen, S.G.

History

Deposition	Jun 23, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 25, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9ccr.cif.gz	432.8 KB	Display	PDBx/mmCIF format
PDB format	pdb9ccr.ent.gz	296.3 KB	Display	PDB format
PDBx/mmJSON format	9ccr.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/cc/9ccr ftp://data.pdbj.org/pub/pdb/validation_reports/cc/9ccr	HTTPS FTP

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Related structure data

Related structure data	5vpj
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	#90 - Jun 2007 Fatty Acid Synthase similarity (1)

Deposited unit

A: Thioesterase

B: Thioesterase

C: Thioesterase

D: Thioesterase

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	73.769, 90.055, 95.718
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	Thioesterase Mass: 20232.805 Da / Num. of mol.: 4 / Mutation: E35A Source method: isolated from a genetically manipulated source Details: codon optimized synthetic gene / Source: (gene. exp.) Actinomadura verrucosospora (bacteria) / Gene: EspE7 / Plasmid: EspE7_pCDFDuet / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A2D0TCG5
#2: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: K
#3: Chemical	ChemComp-DCC / DODECYL-COA Mass: 949.837 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃₃H₅₈N₇O₁₇P₃S
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 237 / Source method: isolated from a natural source / Formula: H₂O
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: 1.96 Å³/Da / Density % sol: 37.38 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 30% glycerol, 1.5 M sodium chloride, 5 mM Tris, pH 8, and 3 % ethanol, Additive: 0.2 M non-detergent sulfobetaine (NDSB-201)

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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: 1.03317 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 16, 2022

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.03317 Å / Relative weight: 1

Reflection

Resolution: 1.57→65.59 Å / Num. obs: 88647 / % possible obs: 98.9 % / Redundancy: 6.8 % / B_iso Wilson estimate: 29.14 Å²
Data reduction details: Data were integrated, scaled and merged with the Dials software package using the xia2 pipeline
CC_1/2: 0.999 / R_merge(I) obs: 0.06 / R_pim(I) all: 0.024 / R_rim(I) all: 0.065 / Net I/σ(I): 12.1 / Num. measured all: 601685

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
4.26-65.65	6.71	0.032	32034	4774	0.999	0.013	0.034	59.4	99.3
3.38-4.26	7.31	0.035	33483	4583	0.999	0.014	0.038	53.1	100
2.95-3.38	7.51	0.046	34030	4532	0.999	0.018	0.05	34.5	99.9
2.68-2.95	6.37	0.063	28598	4490	0.997	0.027	0.069	21.6	99.4
2.49-2.68	7.02	0.082	31519	4491	0.996	0.033	0.089	15.8	99.6
2.35-2.49	7.21	0.108	32221	4468	0.994	0.043	0.117	11.5	99.8
2.23-2.35	7.3	0.128	32650	4473	0.992	0.051	0.138	9.6	100
2.13-2.23	7.41	0.154	33143	4472	0.989	0.06	0.165	7.5	100
2.05-2.13	7.36	0.199	32642	4438	0.978	0.079	0.214	5.4	100
1.98-2.05	6.2	0.228	27706	4466	0.973	0.098	0.249	4	99.8
1.92-1.98	6.61	0.291	29157	4409	0.964	0.121	0.316	3.1	99.4
1.86-1.92	6.77	0.402	30270	4470	0.939	0.165	0.435	2.2	99.6
1.81-1.86	6.86	0.515	30134	4391	0.918	0.21	0.557	1.6	99.7
1.77-1.81	7.04	0.659	31188	4432	0.903	0.266	0.711	1.3	99.7
1.73-1.77	7.26	0.886	32051	4416	0.826	0.351	0.954	0.9	99.7
1.69-1.73	7.22	1.057	32001	4435	0.785	0.421	1.139	0.7	99.9
1.66-1.69	7.11	1.331	31377	4413	0.706	0.535	1.437	0.6	99.9
1.63-1.66	6.31	1.582	27884	4420	0.673	0.675	1.724	0.4	99.2
1.6-1.63	5.17	1.816	21590	4177	0.464	0.862	2.021	0.3	94.8
1.57-1.6	4.62	2.016	18007	3897	0.377	1.02	2.275	0.3	89

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
PHASER	2.8.3	phasing
DIALS	2.2.10-g6dafd9427-release	data scaling
DIALS	2.2.10-g6dafd9427-release	data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.57→65.59 Å / SU ML: 0.2779 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 25.2272
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
Details: 1. Hydrogen atoms have been modeled in their riding positions. 2. Mass spectrometry of purified protein shows that Palmitoyl-CoA copurifies with the EspE7-R35A protein during purification ...Details: 1. Hydrogen atoms have been modeled in their riding positions. 2. Mass spectrometry of purified protein shows that Palmitoyl-CoA copurifies with the EspE7-R35A protein during purification when expressed in E.coli. The CoA adduct seen in the electron density maps is disordered to varying degrees in the different pockets in the asymmetric unit. In one pocket, most of the Palmitoyl-CoA can be built with the Adenosine positioned in a less common position relative to other homologs with CoA adducts bound. This is likely due to packing constraints. In some symmetry copies, there is considerable disorder of the region beyond the diphosphate and the Adenosine was left unmodeled with some difference peaks that likely represent its multiple positions. Along the fatty acid chain, the density gets weaker as one goes further from the CoA and deeper into the binding pocket. Most chains have good density to around the C8-C10 position with not much density beyond C12. Building full length Palmitoyl tail in the pocket results in negative difference density for the terminal atoms. There is also clear disorder for the side-chain of Met-91 with one conformer blocking longer chain fatty acids in the pocket. In the end, the ligand was modeled as dodecyl-CoA (lauryl-CoA). The presumption is that there could be a mix of fatty acid chain lengths of coA adducts bound and co-purified. 3. The metal ion near the fatty acid chain was modeled as a potassium ion. The presence of an anomalous peak similar in height to sulfur atoms suggests it is heavier than Na or Mg. The height of this anomalous peak is unchanged when the data was re-collected above and below the Zn K-edge and below the iron K-edge, suggesting that the metal must be lighter than Fe. The lack of a signal for Mn in an X-ray fluorescence emission spectra suggests it is not Mn. The two most likely candidates from the anomalous and X-ray fluorescence experiments is Calcium and Potassium - both of which would have anomalous peaks at the energies used for data collection (12000, 9709, 9609 and 7000 eV) and also emit at an energy below where the beamline setup can detect in the emission spectra. Looking at the results of the geometric and valence sum criteria when modeled as Ca and K on the check my metal server, both options had several criteria that were supportive of the assignment and some that were marginal. In the end, K was selected as being slightly more favorable but the assignment is not definitive. 4. There are a large number of residues at the N- and C-termini that cannot be built due to disorder. The C-terminal region was predicted to be disordered. An extra 10 residues from chain B can be built as they are packed against a symmetry adjacent tetramer. In chain D, density for the C-terminus packing against a neighboring tetramer is also visible, but it is not ordered enough to reliably build. The N-terminal expression and purification tag cannot be built. There are a number of un-built difference map peaks along the surface of the protein that are likely protein residues from the C-terminus or N-terminus of symmetry adjacent tetramers, but it was not possible to build and identify the register of these residues.

	R_factor	Num. reflection	% reflection
R_free	0.2035	4178	4.84 %
R_work	0.1775	82233	-
obs	0.1788	86411	96.53 %

Solvent computation

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

Displacement parameters

B_iso mean: 40.9 Å²

Refinement step

Cycle: LAST / Resolution: 1.57→65.59 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4406	0	204	237	4847

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0099	4889
X-RAY DIFFRACTION	f_angle_d	1.0061	6675
X-RAY DIFFRACTION	f_chiral_restr	0.0584	737
X-RAY DIFFRACTION	f_plane_restr	0.0112	882
X-RAY DIFFRACTION	f_dihedral_angle_d	12.9939	1820

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 (%)
1.57-1.59	0.5188	66	0.4991	1457	X-RAY DIFFRACTION	52.55
1.59-1.61	0.4753	104	0.4525	1892	X-RAY DIFFRACTION	67.21
1.61-1.63	0.4541	115	0.4412	2424	X-RAY DIFFRACTION	87.19
1.63-1.65	0.4282	155	0.4094	2730	X-RAY DIFFRACTION	96.36
1.65-1.67	0.3633	124	0.3726	2775	X-RAY DIFFRACTION	99.35
1.67-1.69	0.3633	154	0.3492	2801	X-RAY DIFFRACTION	99.8
1.69-1.72	0.3198	131	0.3201	2812	X-RAY DIFFRACTION	99.59
1.72-1.74	0.3075	157	0.3042	2787	X-RAY DIFFRACTION	99.8
1.74-1.77	0.3749	139	0.279	2806	X-RAY DIFFRACTION	99.53
1.77-1.8	0.2828	136	0.2561	2812	X-RAY DIFFRACTION	99.49
1.8-1.83	0.2695	136	0.2544	2793	X-RAY DIFFRACTION	99.59
1.83-1.86	0.2688	151	0.2455	2780	X-RAY DIFFRACTION	99.49
1.86-1.9	0.2745	137	0.2368	2838	X-RAY DIFFRACTION	99.66
1.9-1.94	0.2594	135	0.2266	2829	X-RAY DIFFRACTION	99.46
1.94-1.98	0.2314	146	0.1942	2779	X-RAY DIFFRACTION	99.15
1.98-2.02	0.237	132	0.1789	2798	X-RAY DIFFRACTION	99.73
2.02-2.07	0.2014	157	0.1633	2839	X-RAY DIFFRACTION	99.93
2.07-2.13	0.1795	140	0.163	2830	X-RAY DIFFRACTION	100
2.13-2.19	0.2071	145	0.158	2842	X-RAY DIFFRACTION	99.9
2.19-2.26	0.1962	159	0.1529	2811	X-RAY DIFFRACTION	99.93
2.26-2.35	0.194	135	0.1579	2843	X-RAY DIFFRACTION	99.97
2.35-2.44	0.1855	141	0.1658	2857	X-RAY DIFFRACTION	100
2.44-2.55	0.2153	146	0.1724	2833	X-RAY DIFFRACTION	99.4
2.55-2.68	0.2146	148	0.1554	2824	X-RAY DIFFRACTION	99.53
2.68-2.85	0.1967	152	0.1618	2838	X-RAY DIFFRACTION	99.7
2.85-3.07	0.1779	152	0.1541	2866	X-RAY DIFFRACTION	99.44
3.07-3.38	0.1892	143	0.1574	2861	X-RAY DIFFRACTION	99.87
3.38-3.87	0.1545	129	0.1426	2932	X-RAY DIFFRACTION	100
3.87-4.88	0.1422	133	0.1345	2938	X-RAY DIFFRACTION	99.84
4.88-65.59	0.2229	180	0.2073	3006	X-RAY DIFFRACTION	98.94

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	2.22386792969	0.974715922729	0.280676387178	4.43861576499	1.86103018305	3.12412549107	-0.147206507524	-0.0455984441131	-0.0409843089171	0.277242978782	0.0850727058108	0.234799046699	0.26401168086	-0.26761641041	0.0975641970238	0.243950155962	0.00385173823363	0.0192267780044	0.284675591479	0.0217164235597	0.229899915725	1.55377167965	7.64287817535	4.17498772946
2	1.91588307459	0.344983742465	0.242361569593	8.03125249972	0.611465707618	3.8348277106	-0.00266295886733	-0.0681784068203	-0.320589359259	0.497353296629	0.0219648055654	0.0283559601626	0.75531047618	-0.27447832319	0.0567966117236	0.36162616682	-0.0193462080855	-0.00128794094573	0.299648878886	-0.0125202991246	0.259652014202	5.11771983198	-1.94680185833	0.962727280403
3	1.87999404706	-0.273496203185	-0.102933234803	2.32988990787	0.530965233781	2.23271690793	-0.11659427187	0.146737609848	-0.282284914774	0.250075273788	0.0107984072725	0.133080873477	0.500277393408	-0.209757844297	0.0681760367028	0.308723906366	-0.0548786048392	0.0247262381169	0.296041119405	-0.00985232591168	0.281957642637	3.54939043831	-2.37542136662	-3.55524845644
4	3.91049183635	-2.79898875605	-0.0187367446479	7.50403858848	0.599096918296	3.3831160909	0.04916045925	0.240305460949	-0.495005827321	-0.122597524947	-0.146400109661	0.220491376141	0.792182751609	-0.0920571420556	0.0937582636694	0.381188819289	-0.0828692423859	0.0307930263721	0.305342175516	-0.0446951883439	0.269690646289	6.62641417778	-9.71680621553	-7.70210751741
5	4.76308467972	-1.41333365188	-2.11659795914	2.89046766902	0.898224702228	3.34877980598	-0.0488461810232	0.0336663242362	-0.249521298401	-0.217417514496	-0.0828409361939	0.296514995206	0.12451059641	-0.0339133296336	0.189584765904	0.352524214757	-0.0485068692801	0.000435664941919	0.242469887618	0.00643302207465	0.249710863787	9.85867492055	-2.2494535503	14.2456482516
6	5.53270303584	-2.95561725907	-0.854475954763	3.11276364603	0.579642118593	1.40250511584	0.0505467342687	0.100742842328	-0.018341849051	-0.0756348723543	-0.0942680565299	0.161391168045	-0.0162145148661	-0.30643255465	0.0558101600344	0.248416611236	0.0209118920137	-0.00628372859328	0.291722958805	-0.00481763705579	0.18685193827	1.05847393463	11.6416222498	17.4579931397
7	1.42006325459	-0.631111211755	-0.399937544765	1.19756897697	-0.141943886587	1.53975215457	-0.0938655173467	-0.102931922521	-0.0972306764052	0.191669314568	0.0298222885309	0.108243814649	0.211599292874	-0.116917806565	0.0774141239099	0.269170043424	-0.00082114059715	0.0182000282224	0.278958363974	0.0353130694772	0.252430125555	8.3883468959	3.49311724041	23.7388329843
8	3.25368242721	-1.37106986168	-0.137350728109	1.03702035206	0.734117939329	3.1284192453	0.0517763443777	0.054619466963	0.56010311248	0.549126290753	-0.188634426851	-0.190126712961	-0.410583003406	-0.0951416018885	0.233844690754	0.228037597848	0.000609839550288	0.0134846354405	0.241224056356	0.0147327228707	0.282082271716	6.73223642391	16.9239377766	23.8172081976
9	2.87350886367	-1.06439342316	3.52452916149	2.9217474769	-3.17785738463	5.37980611857	-0.31257448003	-0.985553120482	0.0863744718829	0.465831691366	0.30988077041	-0.442878671291	-0.223963757138	-0.879153714874	0.112729959924	0.355144902844	0.0985528021096	0.0434055790862	0.680248706024	-0.012031316034	0.405234430823	-0.349468550561	10.0515772793	38.2714556127
10	9.24453225113	-3.64859213997	6.45016072749	4.04743055582	-3.00392078355	4.93686473397	0.0523832699871	-0.316212280534	0.566183662051	-0.174438627469	-0.167435664391	-0.601174585392	-0.208447854991	0.351186428052	0.166946211167	0.23099830311	-0.0232311562517	0.0439450365542	0.438822084637	0.00548041792632	0.313138124261	30.5875222497	17.407190879	11.894568563
11	2.20149817293	0.110168399528	1.04753987201	5.96854699221	0.781809226974	6.34211764745	-0.0287065793706	0.205364998899	0.501815663404	-0.196663910268	-0.00209505917814	0.124796126751	-0.798435521531	-0.100837869681	0.00404894837027	0.231631400815	0.0136614948483	-0.028002897266	0.26805588991	0.00344222022066	0.227343440983	12.0230500648	18.4559912536	8.71110459569
12	9.4939281134	-4.11869914584	-1.342088917	3.65438323882	0.199269666828	3.03686894264	0.27869251462	-0.00817069822061	0.237704349165	-0.292018905435	-0.122642758061	-0.265026323827	0.0884476382525	0.328041502142	-0.111602531977	0.275214064329	0.0145426458681	0.00291509803718	0.250944618435	-0.00264674832196	0.207624143306	26.8945731171	9.74035763979	12.7426299589
13	8.84920343342	7.25071271424	-1.17029544719	6.31372344704	-0.817093353326	4.72453409869	-0.484617736024	1.10928395051	-0.898318204218	-0.531577302302	0.355007971042	-0.0519698428429	1.42729681396	0.263082984455	0.0633076430004	0.514448444733	0.254058900483	0.105719954975	0.609753742139	0.031246666978	0.489288689647	36.2618787276	-5.28755416053	10.6760948828
14	6.41280840988	-5.51026769531	0.133588515794	8.79047778343	-1.26803600566	2.7325167586	-0.133681220884	0.0746820078787	-0.182763286684	0.326109019449	0.0519582740699	-0.165098761805	0.13984927029	0.391120689742	-0.0281345346097	0.194103196261	0.0258179261215	0.0065701899586	0.3290674263	0.00683696599658	0.24083187088	22.682387151	5.39503811629	20.9984053572
15	4.98281773607	-1.74884232931	1.39395161161	4.26938785195	-2.48393563374	4.01499627585	0.014981249551	0.152357320123	0.330908801042	-0.0315094325188	-0.145809017654	-0.15262228034	-0.139615861333	0.358298453193	0.124810977063	0.221858207909	-0.0445391071647	0.0115602910797	0.192284824411	-0.0181452390024	0.181623757767	24.4336458316	19.047453874	16.5525877702
16	4.75916432835	-2.90878691302	1.40989073919	8.39713771887	-2.57250997358	3.67730487527	-0.0329591308625	-0.27777765535	-0.0474679745719	-0.276676560573	0.117772934973	0.033591095316	0.0974875555143	0.188289070806	-0.0131345115628	0.198046631195	-0.0337604751007	0.00663071223912	0.338785284212	-0.0139639782662	0.197080398733	28.8340753882	13.4843470422	20.7401626425
17	4.24613023473	-3.29101037328	0.217985468988	2.97401676686	-0.98049716632	3.83919846789	-0.211728749278	-0.114905097641	-0.184720866668	0.960600535961	0.0563169649702	-0.348548611325	0.0342560650134	0.24581137366	0.180456039872	0.126729872033	-0.0156342579613	0.0110447841921	0.303179383082	0.0370588477092	0.244956506108	25.6089589782	7.77930462227	20.9893142409
18	4.58477723548	0.158955391337	1.62565749	2.42133248261	-2.00319449124	1.9923060185	-0.142556286791	-0.296596424013	-2.05958242519	0.244592181002	0.141944840325	-0.655962036294	2.63474198936	-1.1541397962	-0.473197227733	0.599859884954	0.143034031976	-0.0391749105576	0.390977230281	0.142054852899	0.48675935888	29.1062841928	-10.5789106603	20.5101223796
19	7.5373885732	-0.916153282659	0.562531327468	6.55353723392	-0.542215176126	2.05982750922	0.012307381277	-1.08738543703	0.31234940031	0.68425579058	-0.0839233966373	-0.272632502395	-0.852262969013	1.14480124372	0.273742818564	0.623952622492	-0.0606590718686	0.0472943446699	0.697896107385	0.0796120356715	0.574674885199	40.4230826111	5.57289486305	21.6646238951
20	2.43896027178	-0.38925413897	-0.459741915617	4.40202981374	-3.26040759642	5.58854280845	-0.206888748785	-0.16221222483	0.0313905231996	-0.115324939823	-0.0676923953102	-0.286563341368	0.30805302051	0.147566386914	0.233253716355	0.211005586979	0.00990328445116	0.00174107473458	0.206272691008	-0.0258467454222	0.196685210481	24.4370543753	7.1536190039	-2.24713773563
21	1.33281153798	-0.839816898995	0.160724596876	5.64936810151	-2.06006032838	4.91949461438	-0.0903781910003	0.106611042677	0.0693352260054	0.176108071931	0.0744996725782	0.0135495525075	-0.428275065021	0.0689608420239	0.0171498655046	0.210763784966	0.0114986289829	-0.00115797467804	0.271648124746	-0.000152250312467	0.163591449769	19.5441563615	15.6689095577	-3.53604701524
22	8.14152161701	6.68943273659	-1.2940378451	2.01043633677	-0.910580498617	2.61559682877	0.242581598998	-2.23854221593	0.84698214601	1.30924680221	-0.12452389368	0.485219311551	0.0641425693289	-0.262746966409	-0.184539178682	0.794215323216	0.117865724366	-0.0998279143208	0.497948832454	-0.105515073535	0.508508465601	11.9580782599	31.56707653	-2.23834214753
23	2.91204042722	-1.52811447195	0.0686043867076	2.4951752863	-0.779840010071	1.82204434195	-0.0257786400342	0.15217286841	0.0275658416946	-0.0305306980497	-0.0236986448122	-0.0867877396877	0.046544958537	0.0764737516734	0.0552979452582	0.209968220356	-0.0221154790156	0.00072594251037	0.273799949111	-0.00420624410916	0.193010169702	19.2903945807	9.12676347143	-8.34633058098
24	6.91564844723	-4.88513878008	2.6217436794	6.70415845242	-2.67768112704	4.99715910155	-0.2065169012	-0.0809170735139	0.442214116737	-0.103276968546	0.154960895808	-0.122799094594	-0.282235734709	-0.42893867382	0.059943559385	0.190663681746	-0.0463960533467	0.0157600559027	0.269254780161	-0.00437461783794	0.23045054474	17.1241591884	14.9536349253	-12.8483803483
25	4.57519321248	-2.79462109797	1.15794570521	5.40643075636	-0.0271837670158	1.47935636259	-0.124739805195	0.183667113797	0.0547560799304	0.232886254433	-0.0336395198984	0.637100935365	-0.203058381032	-0.313900551169	0.181550590435	0.268423241234	0.0128415362303	0.0562178764351	0.287541208994	0.0659038049919	0.224116483771	8.57687589468	19.3536989185	-9.22518713663
26	5.30279307002	-3.54363366261	-3.71218950261	3.89429452867	3.45076738411	3.23161845104	-0.0602433768878	1.56287781382	-0.225292262924	-1.15914274614	-0.0800160471514	0.224915633241	-1.17688028065	-0.0625338748249	0.0190093260979	0.396119761767	-0.0807786192288	-0.0191539809166	0.470879425996	-0.0153276638343	0.430138215624	19.1219076165	26.6067081064	-16.6196798934

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 3 through 23 )	A	A	3 - 23	1 - 21
2	2	chain 'A' and (resid 24 through 42 )	A	A	24 - 42	22 - 40
3	3	chain 'A' and (resid 43 through 103 )	A	A	43 - 103	41 - 101
4	4	chain 'A' and (resid 104 through 141 )	A	A	104 - 141	102 - 135
5	5	chain 'B' and (resid 3 through 23 )	B	D	3 - 23	1 - 21
6	6	chain 'B' and (resid 24 through 53 )	B	D	24 - 53	22 - 51
7	7	chain 'B' and (resid 54 through 103 )	B	D	54 - 103	52 - 101
8	8	chain 'B' and (resid 104 through 129 )	B	D	104 - 129	102 - 127
9	9	chain 'B' and (resid 130 through 150 )	B	D	130 - 150	128 - 148
10	10	chain 'C' and (resid 3 through 10 )	C	G	3 - 10	1 - 8
11	11	chain 'C' and (resid 11 through 23 )	C	G	11 - 23	9 - 21
12	12	chain 'C' and (resid 24 through 42 )	C	G	24 - 42	22 - 40
13	13	chain 'C' and (resid 43 through 53 )	C	G	43 - 53	41 - 51
14	14	chain 'C' and (resid 54 through 65 )	C	G	54 - 65	52 - 63
15	15	chain 'C' and (resid 66 through 84 )	C	G	66 - 84	64 - 82
16	16	chain 'C' and (resid 85 through 103 )	C	G	85 - 103	83 - 101
17	17	chain 'C' and (resid 104 through 119 )	C	G	104 - 119	102 - 117
18	18	chain 'C' and (resid 120 through 129 )	C	G	120 - 129	118 - 127
19	19	chain 'C' and (resid 130 through 141 )	C	G	130 - 141	128 - 139
20	20	chain 'D' and (resid 1 through 23 )	D	J	1 - 23	1 - 23
21	21	chain 'D' and (resid 24 through 42 )	D	J	24 - 42	24 - 42
22	22	chain 'D' and (resid 43 through 53 )	D	J	43 - 53	43 - 53
23	23	chain 'D' and (resid 54 through 84 )	D	J	54 - 84	54 - 84
24	24	chain 'D' and (resid 85 through 103 )	D	J	85 - 103	85 - 101
25	25	chain 'D' and (resid 104 through 129 )	D	J	104 - 129	102 - 127
26	26	chain 'D' and (resid 130 through 142 )	D	J	130 - 142	128 - 140

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