PDB-1ytl: Crystal Structure of Acetyl-CoA decarboxylase/synthase complex ep...

ID or keywords:

Entry

Database: PDB / ID: 1ytl

Title

Crystal Structure of Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

Components

Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

Keywords

STRUCTURAL GENOMICS / UNKNOWN FUNCTION / Acetyl-CoA decarboxylase-synthase complex / PSI / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG

Function / homology

methanogenesis, from acetate / CO dehydrogenase beta subunit/acetyl-CoA synthase epsilon subunit / CO dehydrogenase beta subunit/acetyl-CoA synthase epsilon subunit / TPP-binding domain / DHS-like NAD/FAD-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta / Acetyl-CoA decarbonylase/synthase complex subunit epsilon 2

Function and homology information

Biological species

Archaeoglobus fulgidus (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SIRAS / Resolution: 1.8 Å

Authors

Chang, C. / Evdokimova, E. / Savchenko, A. / Edwards, A. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: Crystal Structure of Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2 from Archaeoglobus fulgidus
Authors: Chang, C. / Evdokimova, E. / Savchenko, A. / Edwards, A. / Joachimiak, A.

History

Deposition	Feb 10, 2005	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 22, 2005	Provider: repository / Type: Initial release
Revision 1.1	Apr 30, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.3	Feb 14, 2024	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yt/1ytl ftp://data.pdbj.org/pub/pdb/validation_reports/yt/1ytl	HTTPS FTP

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Related structure data

Similar structure data	5m3i-1 3vko-1 5vau-4 3me8-2 3zln-d 4dgc-4 3drn-2 6ssc-d 3me7-2 1cwl-d 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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: APC5601

Similar structure data

Other databases

TargetDB: APC5601

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#213 - Sep 2017 Sirtuins similarity (1) #263 - Nov 2021 Acetohydroxyacid Synthase similarity (1)

Deposited unit

A: Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

B: Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

C: Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

D: Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

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

1

A: Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

defined by author
19.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

defined by author
19.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

defined by author
19.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2

defined by author
19.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	36.664, 61.944, 71.198
Angle α, β, γ (deg.)	93.92, 103.64, 94.14
Int Tables number	1
Space group name H-M	P1

#1: Protein	Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2 / ACIDS complex epsilon subunit 2 Mass: 19595.760 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Archaeoglobus fulgidus (archaea) / Gene: cdhB2 / Plasmid: pMCSG / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O30273
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 500 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

Acetyl-CoA decarboxylase/synthase complex epsilon subunit 2 / ACIDS complex epsilon subunit 2

Mass: 19595.760 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Archaeoglobus fulgidus (archaea) / Gene: cdhB2 / Plasmid: pMCSG / Species (production host): Escherichia coli / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O30273

#2: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 500 / 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 Å³/Da / Density % sol: 37.8 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: MgCl, Tris Cl, PEG 5K MME, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 290K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 0.97937 Å
Detector	Type: CUSTOM-MADE / Detector: CCD / Date: Jul 22, 2004
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97937 Å / Relative weight: 1
Reflection	Resolution: 1.8→50 Å / Num. all: 56229 / Num. obs: 51787 / % possible obs: 92.1 % / Observed criterion σ(I): -3 / Redundancy: 3.7 % / R_merge(I) obs: 0.047
Reflection shell	Resolution: 1.8→1.86 Å / Redundancy: 3.2 % / R_merge(I) obs: 0.567 / % possible all: 72.7

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0005	refinement
DENZO		data reduction
SCALEPACK		data scaling
MLPHARE		phasing

Refinement

Method to determine structure:

SIRAS / Resolution: 1.8→50 Å / Cor.coef. F_o:F_c: 0.969 / Cor.coef. F_o:F_c free: 0.947 / SU B: 9.163 / SU ML: 0.133 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.147 / ESU R Free: 0.136 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21408	2629	5.1 %	RANDOM
R_work	0.17084	-	-	-
all	0.17306	49064	-	-
obs	0.17306	49064	92.17 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 28.903 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.09 Å²	0.05 Å²	0.2 Å²
2-	-	-0.14 Å²	0.03 Å²
3-	-	-	0.33 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5027	0	0	500	5527

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.022	5218
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.808	1.977	7050
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.881	5	629
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.917	24.766	235
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.669	15	974
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.912	15	20
X-RAY DIFFRACTION	r_chiral_restr	0.132	0.2	785
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	3866
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.226	0.2	2638
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.305	0.2	3479
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.192	0.2	420
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.229	0.2	75
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.189	0.2	22
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.033	1.5	3291
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.394	2	5079
X-RAY DIFFRACTION	r_scbond_it	2.514	3	2250
X-RAY DIFFRACTION	r_scangle_it	3.601	4.5	1970
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.8→1.847 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.433	142	-
R_work	0.369	2844	-
obs	-	-	71.42 %

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	7.8404	1.2889	11.1152	10.2327	8.4423	57.7533	-0.2446	0.4136	0.3283	-0.1311	-0.0232	-0.9148	-1.3445	1.5301	0.2678	-0.0398	-0.1108	0.091	-0.1221	0.0328	-0.0007	13.676	60.161	25.553
2	7.495	-7.6027	4.62	13.5475	-5.4381	6.9082	0.1443	0.0824	-0.0366	-0.5371	-0.1823	-0.7093	0.1733	0.8401	0.038	-0.0223	0.0299	0.15	-0.0444	-0.0051	-0.0436	12.202	47.676	19.076
3	6.9956	-7.6628	-0.5658	14.7142	0.0382	3.6854	0.1423	0.3073	0.1818	-0.1836	-0.3045	-0.2271	0.1539	0.0958	0.1622	0.0136	-0.0197	0.058	-0.1451	-0.0251	-0.1348	1.69	46.397	28.102
4	12.6393	-17.0634	12.3953	29.7213	-34.8321	61.1511	0.1272	0.1724	-0.7384	0.3048	0.1474	-0.4026	0.2933	1.1519	-0.2746	0.0332	-0.0701	0.0207	-0.0399	-0.0453	-0.0935	-7.583	57.332	23.951
5	5.6894	-7.2825	-1.0659	17.5226	3.0476	2.7289	-0.0602	0.2106	-0.3783	-0.3726	-0.1119	0.7692	0.1946	0.136	0.1721	0.0385	-0.0172	0.0388	-0.0633	-0.0364	-0.1427	-4.32	49.644	18.098
6	5.828	-0.3425	0.9153	8.1222	0.0691	0.1456	-0.056	-0.2357	-0.1946	-0.1211	-0.1512	0.387	0.0099	0.0998	0.2072	0.089	-0.0119	0.041	-0.183	-0.0221	-0.1045	-2.671	44.882	28.148
7	12.813	-2.9452	4.7239	6.5656	1.0944	9.7316	0.163	-0.1337	0.0039	-0.1302	-0.4268	0.1849	0.2339	-0.8559	0.2638	-0.0058	-0.0237	0.0773	-0.0703	-0.0205	0.1172	-13.032	47.799	25.488
8	4.5389	2.6019	2.4355	12.9481	1.4246	5.386	0.0931	-0.0229	-0.1327	-0.334	-0.0903	0.7874	0.367	-0.858	-0.0028	0.0651	0.0066	0.085	-0.1158	-0.0378	-0.0095	-8.325	41.68	28.255
9	18.9147	-11.1197	0.679	14.7344	1.7105	5.5373	-0.3745	-0.5883	-0.0515	1.5635	0.1228	0.1961	0.5885	-0.4513	0.2517	0.2852	-0.0984	0.0653	-0.1082	0.0009	-0.177	1.379	44.634	40.521
10	22.4068	5.8156	-2.1627	17.4092	6.3443	9.0262	-0.2703	-0.2607	-1.6351	2.0753	0.5998	0.6364	-0.0183	-0.2284	-0.3295	0.3655	0.0106	0.0014	-0.1616	0.0351	-0.1116	4.45	36.677	37.204
11	2.5764	0.1148	-0.4362	6.8875	-6.2301	5.6783	-0.0836	0.3658	-0.2018	0.7132	0.1278	0.1566	0.32	0.3919	-0.0441	0.1247	0.028	0.0354	-0.105	-0.0275	-0.0067	4.979	35.58	31.842
12	19.1807	-12.647	-2.0726	10.4795	2.6358	1.4819	0.0779	-0.3219	0.1066	0.0723	-0.1203	0.0307	0.0803	0.1251	0.0424	0.0364	-0.0406	0.0592	-0.1166	-0.0009	-0.113	3.43	50.722	29.65
13	11.375	-8.2283	7.6238	15.0885	-6.1379	5.8878	-0.0543	-0.4231	-0.1014	1.0309	-0.0217	-0.032	-0.4233	0.0047	0.076	0.1165	-0.0827	0.0582	-0.0941	-0.0163	-0.1663	6.313	54.136	39.252
14	5.7685	-3.5024	2.1453	8.6457	-1.3623	3.2954	0.3128	0.0926	-0.0355	-0.4036	-0.2911	-0.2284	0.469	0.2028	-0.0217	0.0044	-0.046	0.0471	-0.1009	-0.0001	-0.1054	7.619	52.289	29.425
15	4.3191	-5.4783	0.4076	10.8831	-0.981	8.5417	-0.0613	-0.512	0.1606	0.054	0.0453	-0.6174	0.1319	-0.2063	0.0159	0.054	-0.067	0.0194	-0.1209	-0.003	-0.0821	7.877	59.957	32.035
16	6.8313	-6.5205	4.1249	8.5816	-3.2235	4.2205	0.0719	-0.0892	0.4422	-0.1529	-0.1053	-0.5887	-0.3634	0.1574	0.0334	0.0717	-0.0402	0.0765	-0.1339	0.0089	-0.0661	4.966	64.107	25.007
17	6.6698	-2.755	-3.4048	10.3707	3.6831	8.4305	0.2644	0.4157	0.1418	-0.658	-0.3689	-0.0716	-0.5378	0.0886	0.1045	0.0722	-0.03	0.0566	-0.0727	0.0144	-0.1601	2.969	57.373	15.838
18	14.8972	2.632	3.9201	12.342	10.7719	16.7934	-0.1632	-0.4156	-0.3034	0.3259	-0.2135	0.8536	1.1659	-0.6428	0.3767	-0.0264	-0.0438	0.0958	-0.1419	-0.0488	-0.0059	-20.506	9.409	30.394
19	5.6408	-2.4546	-1.4472	25.144	2.2485	3.4203	0.1027	0.2322	0.0386	-0.4444	-0.0169	1.2219	0.0852	-0.6794	-0.0858	0.0074	0.033	-0.0843	0.0228	0.041	0.0233	-20.641	21.64	23.688
20	3.7314	-2.8612	-0.1973	6.4974	0.2256	0.5082	-0.1501	-0.0858	-0.0738	0.3012	0.1648	0.2926	-0.1468	-0.0048	-0.0147	0.0789	0.0141	0.0431	-0.1304	0.0092	-0.1076	-8.373	23.353	29.889
21	5.6691	-8.6588	2.231	35.6476	25.1487	37.2459	0.0813	-0.191	-0.3422	0.6442	-0.3182	1.5555	-0.5502	-0.3208	0.2369	0.0232	0.0219	0.0535	-0.1526	0.0092	-0.0545	-0.09	12.287	23.621
22	5.1929	-4.7865	0.9875	11.073	-1.3441	0.2161	0.2072	0.0624	-0.0269	-0.7639	-0.0397	-0.0184	-0.2365	-0.1936	-0.1675	0.1897	0.0388	0.0514	-0.0336	0.0138	-0.1971	-4.847	19.82	18.595
23	13.6208	-2.2216	-1.5737	2.89	-0.3831	0.3438	0.0418	-0.2301	0.2866	0.0312	0.0429	-0.401	-0.1919	0.1193	-0.0846	0.0758	0.034	0.0208	-0.1514	-0.0282	-0.133	-4.267	24.951	28.84
24	2.9454	-0.2109	-5.0321	11.7708	1.8737	17.2108	0.1098	0.113	-0.0916	0.1898	-0.1153	-0.2026	0.0473	0.784	0.0054	0.0311	0.0273	0.0988	-0.1122	-0.0031	-0.001	5.21	21.976	23.885
25	8.9384	-0.4841	-4.2964	9.3179	0.8229	3.3664	0.2586	0.1704	0.1849	-0.6373	0.0059	-0.3373	-0.5352	0.3034	-0.2645	0.0536	0.0233	0.072	-0.1844	-0.0063	-0.0962	1.189	28.234	27.512
26	20.4024	-13.6089	-11.8409	11.0349	2.9092	19.5882	-0.4057	-0.3879	-0.0032	0.5307	0.3339	0.0392	-0.1682	0.7399	0.0718	0.1067	-0.0214	0.0725	-0.0329	0.0071	-0.1478	-5.318	25.713	41.914
27	11.8794	-1.4352	-17.6769	16.5442	-10.3444	35.8178	0.3051	-0.9695	1.5452	0.6829	0.7946	0.251	-1.0523	-0.0137	-1.0997	0.1692	0.1023	0.0818	-0.0149	0.0014	-0.1135	-8.969	33.408	38.557
28	8.1748	11.5653	-6.5321	31.5502	-13.9075	8.6306	0.1896	-0.0315	0.5492	0.4208	0.2344	0.9475	0.0833	0.1543	-0.4239	0.1038	0.0318	0.1047	-0.1282	0.023	-0.0861	-10.915	34.335	33.697
29	7.9126	-3.8777	-2.3108	5.1523	0.825	0.7039	0.1077	-0.3801	-0.5421	-0.1605	0.008	0.5159	-0.0504	-0.1559	-0.1157	0.1009	0.0345	0.048	-0.0668	0.0037	-0.0769	-9.664	18.95	31.679
30	9.4234	-10.7574	-9.5116	13.1859	11.4592	12.4233	-0.13	-0.3593	-0.1449	0.3697	0.0197	-0.0189	0.3282	0.1609	0.1103	0.1112	-0.0331	0.063	-0.0834	0.04	-0.1264	-10.093	15.985	41.913
31	10.3235	-8.6947	-6.4005	14.9356	7.5786	11.8513	-0.1949	0.0609	-0.1945	0.3857	-0.2271	0.7371	0.0241	-0.4945	0.422	0.0037	-0.0482	0.0387	-0.1157	0.0215	-0.1624	-13.897	17.418	32.607
32	10.3892	-6.7409	-4.0244	10.5899	3.9918	12.7723	-0.0815	-0.1787	-0.3434	0.5707	-0.0749	0.3316	0.1164	0.2866	0.1564	0.0468	-0.0799	0.0665	-0.1451	0.0433	-0.103	-13.158	9.877	35.214
33	2.3851	1.4962	-1.9616	1.2747	-0.119	5.2884	0.088	-0.0777	-0.2897	-0.3771	-0.0093	0.3887	0.1287	0.0174	-0.0787	0.1405	-0.0096	0.0046	-0.0692	-0.0274	-0.0484	-11.908	5.6	27.604
34	7.0309	-3.1638	1.5594	16.6474	4.497	6.4661	0.4029	0.7207	-0.2541	-0.9969	-0.4458	0.4134	0.1122	-0.3151	0.0429	0.1103	-0.07	-0.0064	0.0008	-0.0567	-0.1722	-12.256	12.329	18.191
35	15.0772	-4.2504	-16.5972	5.4859	-2.6274	30.7203	-0.2704	-0.6062	-0.6225	0.1591	0.248	-0.462	0.6522	0.9688	0.0224	-0.0618	0.0383	0.0236	-0.1363	0.0118	0.0455	15.842	19.804	0.12
36	5.4016	-0.1418	-0.7358	25.2446	-5.4625	5.3171	0.0704	-0.4714	0.0001	0.6662	-0.334	-0.4265	-0.0578	0.3764	0.2636	-0.0215	-0.0223	0.0132	-0.0852	-0.0218	-0.0682	12.817	32.165	5.139
37	3.3407	3.3627	0.8895	5.6537	0.3222	0.511	0.029	-0.0852	-0.1345	-0.2674	-0.0844	-0.0928	-0.0329	-0.0168	0.0553	-0.017	0.0134	0.0608	-0.1161	-0.0011	-0.0371	2.589	31.849	-4.074
38	5.6329	9.7785	-5.5006	25.0435	-26.1739	39.627	0.1728	0.5924	0.4489	-0.4529	-0.369	-0.9805	0.0489	-0.3046	0.1962	0.0515	0.0468	0.0489	-0.1029	-0.0048	0.0238	-5.468	19.844	0.064
39	3.1471	4.4806	1.1183	11.7556	2.3407	2.9708	0.0641	-0.1706	0.1741	0.4324	-0.0819	0.5629	-0.1234	-0.1395	0.0178	0.0093	0.0336	0.069	-0.1004	-0.0092	-0.0854	-3.405	27.933	5.844
40	14.1064	0.3356	6.166	6.8796	4.4839	7.1722	-0.0845	-0.0997	0.1128	0.2422	-0.2162	0.5315	0.1821	-0.2816	0.3006	-0.0008	0.0187	0.079	-0.1432	0.0012	-0.0718	-1.94	32.912	-4.454
41	12.0457	1.4268	-3.8392	4.8544	-3.9392	5.5699	0.0217	-0.0169	-0.6571	-0.0394	0.0827	-0.1045	0.04	-0.5434	-0.1045	-0.1179	0.0029	0.0014	-0.147	0.0171	0.1118	-12.056	28.148	-2.727
42	9.4653	0.3033	-3.8326	4.5137	-5.8926	8.9433	0.1365	-0.1415	0.0221	0.2548	0.2663	0.2961	0.1024	-0.3776	-0.4028	-0.0295	0.0153	0.047	-0.1254	-0.0029	-0.0306	-8.22	34.921	-4.754
43	25.5726	1.9364	-1.594	10.5318	4.5615	5.9587	0.1134	0.9045	-0.3993	-0.3952	-0.3405	0.5332	-0.2601	-0.5423	0.2271	0.1012	0.0602	0.0536	-0.018	-0.0152	-0.1488	2.209	33.739	-16.834
44	12.8818	1.1594	-15.551	12.8103	4.7864	26.8991	-0.0709	0.0087	0.3648	-1.0733	-0.1399	-0.1895	-0.4886	0.2004	0.2108	0.1069	0.0692	0.0863	-0.1318	0.0649	-0.0305	4.434	42.062	-13.177
45	6.2761	-6.5452	-2.8907	12.9524	1.3113	3.8309	0.1589	-0.1332	0.4072	-0.3642	-0.0935	-0.4688	-0.1103	0.0702	-0.0654	0.0088	0.006	0.0647	-0.1175	0.0082	-0.0329	4.348	43.115	-7.879
46	8.0324	7.9789	1.1916	9.7763	2.4973	1.1092	-0.0198	0.119	-0.0438	-0.332	-0.0559	-0.1224	-0.0491	0.1172	0.0756	0.0147	0.0293	0.0504	-0.0786	0.0256	-0.0571	4.852	27.813	-5.397
47	8.3834	8.4664	-6.0178	13.4746	-7.0981	4.7309	-0.2068	0.2032	-0.1487	-1.0137	-0.0138	-0.1565	0.3158	0.0194	0.2206	0.116	0.0689	0.0949	-0.0634	-0.0249	-0.0904	8.294	24.705	-14.988
48	6.1059	4.0257	-1.1857	11.2438	-2.1406	3.4614	0.1031	-0.0657	-0.2399	0.303	-0.2579	-0.755	-0.2749	0.1531	0.1548	-0.0737	0.0295	0.0447	-0.1472	-0.0185	-0.0771	9.142	26.74	-5.15
49	5.0066	1.948	-0.9383	8.7205	-0.9794	4.8491	0.0896	0.0325	-0.2615	-0.6171	-0.2052	-0.2216	0.2849	-0.076	0.1156	-0.0079	0.0456	0.0514	-0.0959	-0.0366	-0.0605	10.427	19.168	-7.518
50	2.7138	3.7332	-2.4162	8.0357	-2.8289	2.2357	-0.1263	-0.077	0.0471	0.0554	0.0034	-0.1315	0.088	0.1337	0.123	0.0469	0.0234	0.0461	-0.0911	0.038	0.0655	7.996	14.767	-0.48
51	4.3005	4.419	0.5224	12.0933	3.8024	7.0005	0.2821	-0.4698	-0.234	0.464	-0.3721	-0.2817	0.2907	0.332	0.0901	0.005	0.0296	0.0332	-0.0639	0.0378	-0.1133	4.85	21.393	8.516
52	11.4729	-4.7726	2.3971	11.5215	-3.1715	65.7211	0.0739	0.2415	0.3845	-0.1754	-0.0893	0.9076	-1.1223	-1.6423	0.0154	-0.0943	0.0492	0.0571	-0.202	-0.0285	0.0961	-24.724	65.322	-5.725
53	5.2365	4.4776	1.266	9.7251	2.8239	6.3473	0.09	-0.0882	0.0463	0.1994	-0.2916	0.5552	-0.245	-0.3931	0.2015	-0.0404	0.0181	0.0817	-0.1129	-0.0001	-0.0165	-23.01	53.032	0.852
54	1.3931	0.4191	-0.7513	4.3631	-0.6736	0.8172	0.023	-0.0862	0.0382	-0.0847	-0.1328	-0.0228	-0.0204	-0.0134	0.1098	0.0414	0.021	0.0282	-0.1209	-0.0016	-0.0715	-10.611	53.256	-5.469
55	6.4736	-12.3119	-5.4493	32.4236	26.375	33.0459	0.3745	0.3638	0.274	-0.4764	-0.4793	0.229	0.142	-0.0326	0.1048	0.0945	0.0005	0.092	-0.1135	0.0397	0.0165	-4.221	65.243	0.65
56	3.0789	3.3448	-0.9123	14.0777	-1.4453	1.9056	0.1265	-0.1352	0.058	0.8237	-0.0695	-0.2714	0.0427	0.1429	-0.057	0.0573	0.0243	0.0261	-0.1055	0.0178	-0.1222	-7.651	57.144	5.619
57	10.5585	0.531	-2.0634	10.6207	-2.1565	0.801	-0.1345	-0.1305	-0.1473	-0.1597	-0.1752	-0.4338	-0.0809	0.0292	0.3097	0.0568	0.029	0.0144	-0.1524	0.0002	-0.0963	-6.284	52.352	-4.706
58	3.831	-2.7195	0.6583	8.5624	3.1418	15.425	0.0124	-0.3145	0.5587	0.4383	-0.0348	-0.5773	0.0114	1.0497	0.0224	-0.0313	-0.004	0.0147	-0.0786	-0.0283	0.1007	2.779	56.635	0.233
59	6.1724	-0.2847	3.3074	5.1304	3.7464	4.7429	0.0662	-0.2515	-0.028	0.5139	0.1177	-0.3899	0.4037	0.333	-0.184	0.0247	0.0488	0.0391	-0.1411	-0.0172	-0.0305	-0.357	49.903	-3.604
60	25.8206	17.4834	4.5648	22.1297	-2.465	8.8216	-0.7946	0.3277	-0.0803	-1.109	0.316	-0.481	0.1257	0.5281	0.4786	0.0947	0.0935	0.0711	-0.1044	0.0215	-0.1567	-7.722	51.87	-17.767
61	20.3264	5.7016	13.8465	21.0903	0.4216	26.4128	0.124	0.8376	-0.4899	-1.5492	0.1009	-0.2216	0.7425	-0.0405	-0.2249	0.1746	0.0417	0.0523	-0.148	0.0038	-0.1304	-10.289	43.392	-14.755
62	13.0208	-7.666	2.3435	10.2959	-0.5188	11.6718	0.337	-0.3772	-0.4008	-0.7703	0.0985	0.1473	0.398	-0.3401	-0.4355	-0.0163	0.0221	0.0134	-0.1231	0.0262	-0.0544	-11.541	42.175	-9.904
63	1.7453	1.3946	1.4167	4.6694	1.1687	1.1504	0.0331	-0.0501	-0.0278	-0.0123	-0.2928	-0.0694	-0.0344	-0.0565	0.2598	0.0807	-0.0045	0.0505	-0.0954	0.008	-0.0572	-12.622	57.385	-7.387
64	8.546	9.6131	6.0625	17.0503	9.7778	11.3354	-0.3904	0.4625	0.1077	-1.0139	0.2585	-0.1873	-0.6555	0.0387	0.1319	0.0836	0.0758	0.0295	-0.1231	0.0548	-0.1205	-13.939	60.629	-17.336
65	3.249	5.7264	3.093	18.5395	6.466	7.0466	0.2154	-0.0484	0.1058	0.0446	-0.3215	0.3136	0.2434	-0.2623	0.1062	0.0068	0.0498	0.0489	-0.1467	0.0004	-0.0878	-17.068	58.335	-8.076
66	3.3939	6.4559	-1.142	13.7409	-1.312	6.9596	0.0707	0.1368	0.0583	-0.8063	0.0429	0.1174	-0.335	0.1712	-0.1136	0.02	0.0857	0.0202	-0.1363	0.0029	-0.041	-17.624	65.994	-10.675
67	1.4159	0.7253	1.5669	3.066	2.6416	2.9892	0.1189	-0.027	0.1713	-0.0277	-0.1427	0.4502	-0.0698	0.0216	0.0239	0.0968	0.014	0.0534	-0.0852	0.0057	0.0081	-17.048	70.279	-3.103
68	4.413	5.1794	-1.3033	17.7272	-4.0935	2.6089	0.3745	-0.3016	0.2385	0.8086	-0.4406	0.3344	-0.1843	0.0037	0.0661	0.0911	0.0078	0.1087	-0.0852	-0.034	-0.1135	-16.028	63.579	6.323

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	17 - 24	17 - 24
2	X-RAY DIFFRACTION	2	A	A	25 - 35	25 - 35
3	X-RAY DIFFRACTION	3	A	A	36 - 45	36 - 45
4	X-RAY DIFFRACTION	4	A	A	46 - 47	46 - 47
5	X-RAY DIFFRACTION	5	A	A	48 - 61	48 - 61
6	X-RAY DIFFRACTION	6	A	A	62 - 68	62 - 68
7	X-RAY DIFFRACTION	7	A	A	69 - 78	69 - 78
8	X-RAY DIFFRACTION	8	A	A	79 - 87	79 - 87
9	X-RAY DIFFRACTION	9	A	A	88 - 97	88 - 97
10	X-RAY DIFFRACTION	10	A	A	98 - 103	98 - 103
11	X-RAY DIFFRACTION	11	A	A	104 - 109	104 - 109
12	X-RAY DIFFRACTION	12	A	A	110 - 118	110 - 118
13	X-RAY DIFFRACTION	13	A	A	119 - 134	119 - 134
14	X-RAY DIFFRACTION	14	A	A	135 - 143	135 - 143
15	X-RAY DIFFRACTION	15	A	A	144 - 150	144 - 150
16	X-RAY DIFFRACTION	16	A	A	151 - 158	151 - 158
17	X-RAY DIFFRACTION	17	A	A	159 - 174	159 - 174
18	X-RAY DIFFRACTION	18	B	B	17 - 24	17 - 24
19	X-RAY DIFFRACTION	19	B	B	25 - 35	25 - 35
20	X-RAY DIFFRACTION	20	B	B	36 - 45	36 - 45
21	X-RAY DIFFRACTION	21	B	B	46 - 47	46 - 47
22	X-RAY DIFFRACTION	22	B	B	48 - 61	48 - 61
23	X-RAY DIFFRACTION	23	B	B	62 - 68	62 - 68
24	X-RAY DIFFRACTION	24	B	B	69 - 78	69 - 78
25	X-RAY DIFFRACTION	25	B	B	79 - 87	79 - 87
26	X-RAY DIFFRACTION	26	B	B	88 - 97	88 - 97
27	X-RAY DIFFRACTION	27	B	B	98 - 103	98 - 103
28	X-RAY DIFFRACTION	28	B	B	104 - 109	104 - 109
29	X-RAY DIFFRACTION	29	B	B	110 - 118	110 - 118
30	X-RAY DIFFRACTION	30	B	B	119 - 134	119 - 134
31	X-RAY DIFFRACTION	31	B	B	135 - 143	135 - 143
32	X-RAY DIFFRACTION	32	B	B	144 - 150	144 - 150
33	X-RAY DIFFRACTION	33	B	B	151 - 158	151 - 158
34	X-RAY DIFFRACTION	34	B	B	159 - 174	159 - 174
35	X-RAY DIFFRACTION	35	C	C	18 - 24	18 - 24
36	X-RAY DIFFRACTION	36	C	C	25 - 35	25 - 35
37	X-RAY DIFFRACTION	37	C	C	36 - 45	36 - 45
38	X-RAY DIFFRACTION	38	C	C	46 - 47	46 - 47
39	X-RAY DIFFRACTION	39	C	C	48 - 61	48 - 61
40	X-RAY DIFFRACTION	40	C	C	62 - 68	62 - 68
41	X-RAY DIFFRACTION	41	C	C	69 - 78	69 - 78
42	X-RAY DIFFRACTION	42	C	C	79 - 87	79 - 87
43	X-RAY DIFFRACTION	43	C	C	88 - 97	88 - 97
44	X-RAY DIFFRACTION	44	C	C	98 - 103	98 - 103
45	X-RAY DIFFRACTION	45	C	C	104 - 109	104 - 109
46	X-RAY DIFFRACTION	46	C	C	110 - 118	110 - 118
47	X-RAY DIFFRACTION	47	C	C	119 - 134	119 - 134
48	X-RAY DIFFRACTION	48	C	C	135 - 143	135 - 143
49	X-RAY DIFFRACTION	49	C	C	144 - 150	144 - 150
50	X-RAY DIFFRACTION	50	C	C	151 - 158	151 - 158
51	X-RAY DIFFRACTION	51	C	C	159 - 174	159 - 174
52	X-RAY DIFFRACTION	52	D	D	17 - 24	17 - 24
53	X-RAY DIFFRACTION	53	D	D	25 - 35	25 - 35
54	X-RAY DIFFRACTION	54	D	D	36 - 45	36 - 45
55	X-RAY DIFFRACTION	55	D	D	46 - 47	46 - 47
56	X-RAY DIFFRACTION	56	D	D	48 - 61	48 - 61
57	X-RAY DIFFRACTION	57	D	D	62 - 68	62 - 68
58	X-RAY DIFFRACTION	58	D	D	69 - 78	69 - 78
59	X-RAY DIFFRACTION	59	D	D	79 - 87	79 - 87
60	X-RAY DIFFRACTION	60	D	D	88 - 97	88 - 97
61	X-RAY DIFFRACTION	61	D	D	98 - 103	98 - 103
62	X-RAY DIFFRACTION	62	D	D	104 - 109	104 - 109
63	X-RAY DIFFRACTION	63	D	D	110 - 118	110 - 118
64	X-RAY DIFFRACTION	64	D	D	119 - 134	119 - 134
65	X-RAY DIFFRACTION	65	D	D	135 - 143	135 - 143
66	X-RAY DIFFRACTION	66	D	D	144 - 150	144 - 150
67	X-RAY DIFFRACTION	67	D	D	151 - 158	151 - 158
68	X-RAY DIFFRACTION	68	D	D	159 - 174	159 - 174

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