PDB-5wqh: Structure of fungal meroterpenoid isomerase Trt14 complexed with ...

ID or keywords:

Entry

Database: PDB / ID: 5wqh

Title

Structure of fungal meroterpenoid isomerase Trt14 complexed with substrate analog and endo-terretonin D

Components

Isomerase trt14

Keywords

ISOMERASE /

meroterpenoid / terretonin

Function / homology

Isomerases / terpenoid biosynthetic process /

isomerase activity / Chem-7WU / Chem-7WX / Isomerase trt14

Function and homology information

Biological species

Aspergillus terreus NIH 2624 (mold)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.102 Å

Authors

Mori, T. / Matsuda, Y. / Abe, I.

Citation

Journal: Nat. Chem. Biol. / Year: 2017
Title: Molecular basis for the unusual ring reconstruction in fungal meroterpenoid biogenesis
Authors: Mori, T. / Iwabuchi, T. / Hoshino, S. / Wang, H. / Matsuda, Y. / Abe, I.

History

Deposition	Nov 26, 2016	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jul 26, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 4, 2017	Group: Database references / Category: citation Item: _citation.journal_abbrev / _citation.journal_volume ..._citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed
Revision 1.2	Nov 8, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5wqh.cif.gz	375.5 KB	Display	PDBx/mmCIF format
PDB format	pdb5wqh.ent.gz	307.7 KB	Display	PDB format
PDBx/mmJSON format	5wqh.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/wq/5wqh ftp://data.pdbj.org/pub/pdb/validation_reports/wq/5wqh	HTTPS FTP

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Related structure data

Related structure data	5wqfSC 5wqgC 5wqiC 5x9jC 5x9kC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5wqg-2 5wqi-2 5wqi-1 6iwb-1 5wqf-3 3mif-d 6iwb-2 1yjl-d 5mu8-13 2fsn-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5wqfSC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Isomerase trt14

B: Isomerase trt14

C: Isomerase trt14

D: Isomerase trt14

E: Isomerase trt14

F: Isomerase trt14

hetero molecules

113 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Isomerase trt14

C: Isomerase trt14

hetero molecules

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

2

B: Isomerase trt14

D: Isomerase trt14

hetero molecules

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

3

E: Isomerase trt14

F: Isomerase trt14

hetero molecules

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

Unit cell

Length a, b, c (Å)	99.340, 47.230, 121.090
Angle α, β, γ (deg.)	90.00, 107.95, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Isomerase trt14 / Terretonin synthesis protein 14 Mass: 18323.566 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aspergillus terreus NIH 2624 (mold) / Strain: NIH 2624 / Gene: trt14, ATEG_10082 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / References: UniProt: Q0C8A2
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-7WU / methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate Mass: 474.543 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₆H₃₄O₈
#4: Chemical	ChemComp-7WX / methyl (5S,7S,8S,9S,10S,13R,14R,16S)-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate Mass: 474.543 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₆H₃₄O₈
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 376 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.46 Å³/Da / Density % sol: 49.96 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 100mM Imidazole (pH 8.0), 10% PEG 8000, 100mM Ca(OAc)2, 2% 1-propanol

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Photon Factory / Beamline: AR-NW12A / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 270 / Detector: CCD / Date: Nov 30, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.1→50 Å / Num. obs: 62097 / % possible obs: 98.5 % / Redundancy: 3.64 % / R_merge(I) obs: 0.07 / Net I/σ(I): 10.9
Reflection shell	Resolution: 2.1→2.23 Å / R_merge(I) obs: 0.545 / Mean I/σ(I) obs: 1.93 / CC_1/2: 0.787 / % possible all: 93.5

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5WQF

5wqf

Resolution: 2.102→47.252 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 28.41

	R_factor	Num. reflection	% reflection
R_free	0.2504	3104	5 %
R_work	0.198	-	-
obs	0.2006	62071	98.5 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.102→47.252 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6714	0	211	376	7301

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	7062
X-RAY DIFFRACTION	f_angle_d	1.148	9640
X-RAY DIFFRACTION	f_dihedral_angle_d	19.639	3132
X-RAY DIFFRACTION	f_chiral_restr	0.075	1104
X-RAY DIFFRACTION	f_plane_restr	0.006	1224

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 (%)
2.1016-2.1345	0.3647	120	0.314	2287	X-RAY DIFFRACTION	85
2.1345-2.1695	0.3542	134	0.2916	2545	X-RAY DIFFRACTION	94
2.1695-2.2069	0.348	139	0.2541	2635	X-RAY DIFFRACTION	98
2.2069-2.247	0.2865	145	0.2443	2750	X-RAY DIFFRACTION	100
2.247-2.2902	0.3029	138	0.2296	2619	X-RAY DIFFRACTION	100
2.2902-2.337	0.2982	142	0.2197	2696	X-RAY DIFFRACTION	100
2.337-2.3878	0.2988	141	0.2145	2681	X-RAY DIFFRACTION	100
2.3878-2.4433	0.2659	142	0.2118	2703	X-RAY DIFFRACTION	100
2.4433-2.5044	0.2739	143	0.2097	2713	X-RAY DIFFRACTION	100
2.5044-2.5721	0.3052	142	0.2072	2681	X-RAY DIFFRACTION	100
2.5721-2.6478	0.2757	141	0.2126	2702	X-RAY DIFFRACTION	100
2.6478-2.7333	0.2808	142	0.2353	2695	X-RAY DIFFRACTION	100
2.7333-2.8309	0.3404	143	0.2356	2722	X-RAY DIFFRACTION	100
2.8309-2.9443	0.3248	142	0.2203	2702	X-RAY DIFFRACTION	100
2.9443-3.0782	0.2451	142	0.2118	2702	X-RAY DIFFRACTION	100
3.0782-3.2405	0.275	144	0.2142	2719	X-RAY DIFFRACTION	100
3.2405-3.4435	0.2633	143	0.1971	2727	X-RAY DIFFRACTION	100
3.4435-3.7093	0.2074	143	0.1833	2715	X-RAY DIFFRACTION	100
3.7093-4.0823	0.2159	144	0.1759	2731	X-RAY DIFFRACTION	100
4.0823-4.6726	0.1782	144	0.1518	2740	X-RAY DIFFRACTION	99
4.6726-5.8852	0.2259	145	0.1745	2758	X-RAY DIFFRACTION	99
5.8852-47.2643	0.2137	145	0.1817	2744	X-RAY DIFFRACTION	95

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	1.4151	0.4793	-0.2464	1.6397	-0.1234	1.3795	0.0205	0.0389	0.0823	-0.1166	-0.0106	-0.0424	-0.1913	-0.0736	-0.0372	0.253	0.0303	-0.0301	0.1792	0.0055	0.2489	131.7077	53.2778	20.1547
2	1.0334	-0.8855	0.5177	0.9125	-0.6457	0.1786	-0.0879	0.3986	0.4112	0.1084	-0.2193	-0.4482	-0.2828	0.6396	0.0128	0.3737	-0.0248	-0.0632	0.242	0.0486	0.3974	148.0517	55.3234	27.048
3	1.5074	-1.8844	-2.4663	2.7811	2.853	4.0332	-0.0686	0.2177	0.4596	0.1125	0.1097	-0.203	0.0859	0.1027	-0.1036	0.2858	0.0195	0.0285	0.2683	0.0966	0.3916	145.4904	57.7773	13.3279
4	4.4734	1.9827	-3.7394	0.786	-1.722	3.3661	0.0636	0.7187	0.1229	-0.0583	0.2055	0.1017	0.2126	-0.2032	0.0742	0.2609	0.0097	-0.0348	0.3035	0.0489	0.3117	142.4612	44.1096	13.2765
5	2.5515	-0.074	-0.4222	3.9865	0.7454	2.3577	0.029	-0.1548	0.0357	0.5248	-0.0491	0.0137	0.2191	-0.1627	0.0296	0.2654	0.0239	-0.0116	0.3121	0.0157	0.2223	129.995	45.8301	32.9948
6	2.4015	0.4925	-1.79	0.7453	-0.1569	2.0677	-0.1361	0.1422	-0.1807	-0.027	0.081	-0.2331	0.3706	0.0741	0.134	0.2464	0.0078	0.0159	0.237	-0.0106	0.2631	141.6889	43.2568	20.1716
7	2.4901	0.3671	-1.272	0.806	0.0132	1.4601	-0.0209	0.3116	-0.303	0.0126	-0.2903	0.0967	0.0795	-0.0969	0.1017	0.2546	0.0279	-0.0268	0.268	-0.0136	0.2236	141.4021	45.4439	23.4335
8	4.5452	-1.1934	0.4103	1.7739	-0.7654	0.8335	0.0764	-0.0025	0.4108	0.156	-0.1341	-0.0141	-0.3204	-0.0865	-0.0436	0.3331	0.0277	-0.0204	0.2202	-0.0153	0.225	135.0472	55.4464	27.5132
9	2.0321	1.0587	-2.1917	0.5817	-1.8879	4.3365	-0.1527	0.4033	0.1684	-0.1785	0.0628	-0.1302	-0.0552	-0.0672	0.1175	0.3059	0.0081	-0.0049	0.3323	0.067	0.3295	157.9172	45.0478	15.8706
10	3.0248	-0.0624	-1.5169	1.4085	0.3978	2.3137	0.0248	0.0155	-0.1729	-0.0266	-0.1084	-0.2007	0.0557	0.0916	0.055	0.2776	0.0193	-0.0198	0.1767	0.0279	0.2601	132.3964	29.7765	18.0523
11	3.0343	-0.349	1.4131	1.4611	-0.5444	2.9283	-0.1169	0.0212	-0.2079	-0.1011	-0.1108	0.0355	0.2863	0.0646	0.1213	0.3078	-0.0165	0.0031	0.2482	-0.0109	0.3014	127.6713	20.8027	12.5028
12	0.185	-0.4621	0.1879	0.8283	-0.5155	0.1944	0.0822	0.582	-0.3979	-0.3365	-0.1394	-0.0158	0.1667	0.1852	0.1015	0.4738	-0.0288	-0.057	0.3359	-0.0046	0.3251	122.7359	24.9244	0.8012
13	1.8716	-0.2403	-0.9479	0.1109	-0.4347	1.2983	-0.0094	0.2267	-0.2117	0.0201	-0.0423	-0.3231	0.3143	0.1139	0.1104	0.2951	0.0314	0.0219	0.2753	-0.0191	0.2741	137.2497	26.2412	4.4205
14	2.1837	0.8715	-0.4298	1.9204	-0.4312	1.4909	-0.0472	-0.0624	0.06	0.0306	0.0373	0.157	-0.0343	-0.3683	0.0245	0.2546	-0.0068	-0.0016	0.2507	0.0094	0.2193	120.2344	36.4997	19.957
15	2.4825	-0.642	-2.0967	0.8075	0.7328	2.6039	0.1101	-0.0739	0.2051	-0.0983	-0.0663	-0.1874	-0.1717	0.3986	-0.0668	0.2303	-0.0029	0.0004	0.2627	0.0497	0.2859	131.499	36.1756	6.6057
16	1.58	-0.2754	-1.0107	0.2795	0.052	1.8649	0.0413	0.1255	-0.1188	-0.0672	-0.0224	-0.1065	0.0466	-0.1086	0.028	0.298	-0.008	0.0125	0.2638	0.0082	0.3033	128.2176	34.5155	7.3621
17	1.445	-0.1911	0.1158	1.6037	-1.69	4.5237	0.1807	-0.1713	-0.2303	-0.1472	-0.1091	0.1332	0.4925	0.0714	0.0845	0.3175	-0.0161	0.0091	0.2236	0.0012	0.2953	123.9735	25.6446	15.2325
18	3.7306	-1.0127	-2.3255	0.6106	0.7159	1.9593	0.0133	0.8152	-0.2577	-0.3886	-0.0851	-0.0375	0.1542	-0.062	0.0979	0.4404	0.084	0.0035	0.4814	-0.0174	0.2713	134.1068	33.021	-9.6425
19	4.4404	-0.4171	0.2175	1.0861	-0.1503	1.2017	0.0145	-0.681	-0.1207	0.149	-0.0292	-0.0701	-0.0943	0.0571	0.0233	0.3689	-0.0423	-0.0217	0.527	0.0477	0.2489	138.7026	44.4684	49.8863
20	3.5782	0.6375	-0.3546	0.1067	-0.0997	1.0843	0.277	-0.6735	-0.3197	0.2656	-0.2853	-0.0918	0.3339	0.1851	0.0224	0.3772	-0.0239	-0.0465	0.489	0.184	0.3478	144.8193	33.0796	50.2301
21	0.3197	0.3678	-0.4855	0.2068	-0.5639	0.6082	0.0922	-0.3036	-0.3345	0.0092	-0.1616	-0.275	0.156	0.5732	0.1762	0.4242	-0.0052	-0.0054	0.3245	0.0541	0.3568	147.3123	34.0109	34.4346
22	4.215	3.0937	0.7115	2.1085	0.3218	0.5914	-0.0329	-0.6089	-1.1133	-0.0046	-0.033	-0.5131	0.609	0.3353	0.0763	0.4458	0.0627	-0.0276	0.485	0.1494	0.4493	153.8144	30.5772	46.4114
23	2.9694	-1.3008	-0.2692	1.5262	-0.039	0.6915	-0.212	-0.5731	0.0291	0.035	0.2313	-0.1837	0.107	0.5512	0.0743	0.3894	-0.0152	-0.0607	0.5434	0.0496	0.3081	155.4155	44.7906	46.9815
24	5.379	2.1943	-0.0472	3.1768	0.141	1.7882	0.2329	-0.5357	0.2987	0.4855	-0.1284	0.2876	-0.1339	-0.2813	0.0221	0.3377	-0.0015	-0.0174	0.3682	0.0211	0.2786	133.6731	49.193	41.0423
25	1.8196	-0.5027	-0.5735	0.6764	-0.1422	0.6206	-0.1325	-0.6274	0.0428	0.1393	0.0002	-0.1868	-0.049	0.289	0.0441	0.2884	-0.0041	-0.0608	0.4025	0.0301	0.244	150.9488	46.5467	42.4307
26	1.5394	-0.62	-0.4592	0.2785	0.0425	0.6399	0.3769	-0.7719	-0.0843	0.3524	-0.3207	-0.1738	-0.3042	0.1281	0.0351	0.2724	-0.029	-0.0481	0.3045	0.0513	0.2254	148.0997	45.0945	40.43
27	2.8954	0.6935	-2.1738	0.8937	-0.66	3.0062	0.1573	-0.3325	-0.2437	0.1084	-0.0924	0.1517	0.2582	-0.3001	0.1125	0.3134	-0.0656	-0.0446	0.3718	0.0885	0.3168	138.1399	37.6081	42.8003
28	4.7731	-1.0619	1.12	0.932	-0.7129	1.394	0.2087	0.0161	-0.1164	-0.1618	-0.2447	-0.2957	0.5249	0.6177	0.0444	0.3545	0.0219	-0.03	0.4183	0.0976	0.3347	164.9598	40.7236	35.2342
29	2.145	0.1845	0.4662	1.3135	-0.185	2.7269	-0.1456	0.0841	0.0488	-0.1278	-0.0035	0.1133	-0.2257	-0.5288	-0.0354	0.2898	0.0264	0.0173	0.5135	0.0504	0.3513	102.5333	38.8371	13.2457
30	2.2228	0.3868	0.1322	0.6611	0.5207	3.0289	-0.1016	0.3473	0.3694	-0.3254	-0.0606	0.2061	-0.2056	-0.7718	0.0054	0.3809	0.1536	-0.0059	0.5098	0.0609	0.3169	102.6486	49.1769	5.5
31	1.7777	-1.467	-0.9187	0.8765	0.7358	0.4333	-0.0401	0.3151	0.161	-0.2777	0.0399	0.1297	-0.3301	-0.2742	-0.0559	0.3714	0.0268	0.0083	0.3868	0.0441	0.3473	117.9699	46.4309	1.5996
32	1.404	0.8278	1.0021	2.2599	2.1254	2.8414	0.1605	0.6487	0.4683	-0.5777	-0.1268	0.0029	-0.5643	-0.5522	-0.0126	0.4592	0.0821	0.013	0.5381	0.1464	0.4003	105.5427	50.1361	-4.0051
33	0.4677	-0.3266	0.8808	0.9962	-2.4148	5.1396	0.0999	0.4687	0.1003	-0.2248	0.3129	0.4893	0.1419	-0.7314	-0.1314	0.4106	-0.0736	-0.0312	0.5476	0.055	0.3558	103.2774	36.2353	-3.9547
34	2.1707	0.3036	0.0174	2.7217	0.7904	2.9541	0.0913	-0.2451	-0.2547	0.3157	0.0372	-0.0333	0.2475	-0.4906	0.0475	0.2853	-0.0173	-0.017	0.3453	0.0587	0.2777	111.3995	33.6875	17.5864
35	0.8727	-0.0494	0.1283	0.4895	-0.949	2.5293	0.1144	0.2099	-0.1678	-0.3059	-0.0338	0.1783	0.334	-1.0557	-0.0228	0.313	-0.0603	-0.0604	0.4382	0.0028	0.2997	108.0786	34.5195	0.4162
36	2.4056	-0.0228	-0.6641	1.106	-0.4337	2.5733	0.0747	-0.0732	0.0745	-0.0887	0.0018	0.0308	-0.029	-0.4084	0.0182	0.2965	0.0426	-0.0146	0.3595	0.0424	0.2616	110.5858	40.6167	7.5255
37	2.189	-0.6104	2.5516	0.4123	-1.0811	4.592	0.159	0.8284	0.2701	-0.6166	-0.2921	-0.01	0.2587	-0.3115	0.0614	0.4327	0.067	0.0064	0.6243	0.0126	0.308	114.2719	38.1845	-14.9589
38	1.9946	0.0954	-0.0075	1.3545	-0.3366	2.0353	-0.3459	0.0365	-0.0465	0.1082	0.0785	-0.2061	-0.2561	0.6394	0.0635	0.2025	0.0244	0.0236	0.7308	-0.0353	0.3334	112.2871	24.4494	40.2816
39	2.4896	0.9159	-0.7248	0.9282	-0.3839	2.6082	-0.0193	0.5625	-0.5129	0.3316	0.0429	0.2113	0.5435	0.2602	0.1596	0.468	0.1736	0.0024	0.806	-0.0672	0.4021	108.0342	14.036	33.818
40	1.3245	-0.6899	-0.2174	0.3439	0.047	0.088	-0.1635	0.226	-0.3852	-0.219	0.1324	0.0327	0.4761	0.2671	0.0791	0.4178	0.057	0.0444	0.4062	-0.0147	0.4131	93.1721	16.706	38.9655
41	1.5436	0.6051	-1.1046	2.1819	-1.4144	1.9938	-0.0385	0.6859	-0.9326	-0.3658	-0.1129	0.1498	0.7603	-0.0457	0.0537	0.4418	0.0839	-0.0271	0.5963	-0.1028	0.502	100.5226	13.2139	27.3497
42	1.8255	-0.0038	-0.263	0.9359	0.6912	1.443	-0.1233	0.1927	0.0788	-0.0373	0.0725	-0.0756	-0.2338	0.7868	0.0767	0.237	-0.0777	0.0003	0.5686	-0.0035	0.1618	103.3811	28.7323	37.4894
43	2.1865	0.2373	-0.2883	0.878	0.5969	1.4175	-0.0065	0.0586	-0.0997	0.0335	0.0145	-0.1308	0.2031	0.8092	0.1176	0.3158	0.0201	-0.0183	0.5456	-0.0213	0.264	102.4877	22.6464	39.9422
44	1.7104	0.097	0.0944	0.9211	0.9537	5.5266	-0.0199	0.5732	-0.134	-0.3087	-0.2436	0.319	-0.1731	0.1938	0.0654	0.3793	0.0398	-0.0699	0.5195	0.002	0.3503	86.9566	25.2224	23.3036
45	2.1337	0.0295	-0.1154	1.2144	-0.051	1.0882	-0.2081	-0.898	0.2366	0.187	0.2197	0.0046	-0.264	0.0196	-0.0105	0.3602	0.0601	-0.0081	0.5624	-0.0797	0.2267	90.3178	35.4801	60.0616
46	0.7122	0.3591	-0.0575	0.7199	0.6979	1.089	0.0491	0.1883	0.2341	-0.1612	-0.0728	0.1418	-0.7611	-0.1521	-0.0425	0.5035	-0.0354	-0.0327	0.3043	0.0225	0.3237	89.7501	38.7277	42.7023
47	6.1652	3.3203	-0.8549	4.4275	-0.2544	1.7342	-0.0432	-0.0315	0.3995	0.3332	0.1237	0.288	-0.7361	-0.3488	-0.0546	0.5254	0.2006	-0.0141	0.5792	-0.0133	0.333	79.2149	42.5704	50.7474
48	2.5175	-1.6965	1.1956	1.5334	-1.1656	0.9607	-0.297	-0.275	-0.2287	0.4126	0.27	0.2347	-0.0578	-0.5028	-0.0158	0.3507	0.0397	0.0469	0.4655	0.0832	0.3265	78.4864	28.951	53.0593
49	3.4662	1.4802	-0.0208	2.7408	0.1728	1.6282	0.0911	-0.5585	-0.3819	0.5142	0.1375	-0.4342	0.0436	0.7387	0.0477	0.3446	0.0455	-0.0043	0.6097	0.0197	0.3069	101.3387	26.0963	55.6512
50	1.9852	-0.8037	-0.5918	1.1544	-0.2691	2.209	-0.0989	-0.586	0.0817	0.1934	0.0697	0.0014	-0.1536	0.1064	0.0062	0.2807	-0.0038	-0.0318	0.4378	-0.0203	0.2293	89.4073	30.9826	51.7072
51	3.8951	-0.9951	-0.5486	0.9017	0.1391	0.9531	0.1918	-0.0459	-0.0554	-0.2563	-0.1979	0.3314	-0.0909	-0.6939	-0.0351	0.3683	0.0171	-0.0201	0.5014	-0.0375	0.362	73.4347	29.6547	38.4705

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 35 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 36 through 49 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 50 through 62 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 63 through 71 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 72 through 84 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 85 through 98 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 99 through 111 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 112 through 126 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 127 through 142 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 3 through 27 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 28 through 39 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 40 through 49 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 50 through 71 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 72 through 84 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 85 through 98 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 99 through 111 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 112 through 126 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 127 through 142 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 3 through 21 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 22 through 35 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 36 through 49 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 50 through 62 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 63 through 71 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 72 through 84 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 85 through 98 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 99 through 111 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 112 through 126 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 127 through 142 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 3 through 21 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 22 through 35 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 36 through 49 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 50 through 62 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 63 through 71 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 72 through 84 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 85 through 98 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 99 through 126 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 127 through 142 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 3 through 21 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 22 through 35 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 36 through 49 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 50 through 62 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 63 through 98 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 99 through 126 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 127 through 142 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 3 through 35 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 36 through 49 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 50 through 62 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 63 through 71 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 72 through 84 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 85 through 126 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 127 through 142 )

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