PDB-5svb: Mechanism of ATP-Dependent Acetone Carboxylation, Acetone Carboxy...

ID or keywords:

Entry

Database: PDB / ID: 5svb

Title

Mechanism of ATP-Dependent Acetone Carboxylation, Acetone Carboxylase AMP bound structure

Components

(Acetone carboxylase ...) x 3

Keywords

LIGASE / Acetone Carboxylase / ATP / AMP / manganese / zinc / acetoacetate

Function / homology

Function and homology information

acetone carboxylase / acetone carboxylase activity / cellular detoxification of acetone / 5-oxoprolinase (ATP-hydrolyzing) activity / glutathione metabolic process / ATP binding / cytosol
Similarity search - Function

Biological species

Xanthobacter autotrophicus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.645 Å

Authors

Eilers, B.J. / Mus, F. / Alleman, A.B. / Kabasakal, B.V. / Murray, J.W. / Nocek, B.P. / Dubois, J.L. / Peters, J.W.

Funding support

United States, 1items

Citation

Journal: Sci Rep / Year: 2017
Title: Structural Basis for the Mechanism of ATP-Dependent Acetone Carboxylation.
Authors: Mus, F. / Eilers, B.J. / Alleman, A.B. / Kabasakal, B.V. / Wells, J.N. / Murray, J.W. / Nocek, B.P. / DuBois, J.L. / Peters, J.W.

History

Deposition	Aug 5, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 9, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Feb 20, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3	Dec 4, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Nov 6, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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.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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5svb.cif.gz	1.8 MB	Display	PDBx/mmCIF format
PDB format	pdb5svb.ent.gz	1.5 MB	Display	PDB format
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Validation report

Summary document	5svb_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	5svb_full_validation.pdf.gz	1.1 MB	Display
Data in XML	5svb_validation.xml.gz	120.6 KB	Display
Data in CIF	5svb_validation.cif.gz	155.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sv/5svb ftp://data.pdbj.org/pub/pdb/validation_reports/sv/5svb	HTTPS FTP

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Related structure data

Related structure data	5m45C 5svcC C: citing same article (ref.)
Similar structure data	6jow-d 1k0u-d 6yej-d 4dev-d 4mpy-d 3gmh-d 5m45-1 5evm-d Search similar-shape structures by Omokage search (details) 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	#129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #24 - Dec 2001 Glycogen Phosphorylase similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1)

Deposited unit

A: Acetone carboxylase alpha subunit

B: Acetone carboxylase beta subunit

C: Acetone carboxylase gamma subunit

D: Acetone carboxylase alpha subunit

E: Acetone carboxylase beta subunit

F: Acetone carboxylase gamma subunit

hetero molecules

378 kDa, 6 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)	89.928, 100.209, 441.384
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Acetone carboxylase ... , 3 types, 6 molecules ADBECF

#1: Protein	Acetone carboxylase alpha subunit Mass: 87706.445 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) (bacteria) Strain: ATCC BAA-1158 / Py2 / Gene: acxB, Xaut_3510 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8RM03, acetone carboxylase
#2: Protein	Acetone carboxylase beta subunit Mass: 80731.023 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) (bacteria) Strain: ATCC BAA-1158 / Py2 / Gene: acxA, Xaut_3509 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8RM04, acetone carboxylase
#3: Protein	Acetone carboxylase gamma subunit Mass: 20033.199 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) (bacteria) Strain: ATCC BAA-1158 / Py2 / Gene: acxC, Xaut_3511 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8RM02, acetone carboxylase

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Non-polymers , 5 types, 325 molecules

#4: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mn
#5: Chemical	ChemComp-AMP / ADENOSINE MONOPHOSPHATE Mass: 347.221 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₇P / Comment: AMP*YM
#6: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO₄
#7: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 317 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.67 Å³/Da / Density % sol: 53.98 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.7 Details: 12-18%PEG 3350 and 0.2M MgSO4, pH and cryo was the addition of 15% glycerol PH range: 6.3-7.2

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.987 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 25, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.987 Å / Relative weight: 1
Reflection	Resolution: 2.645→39.623 Å / Num. obs: 115356 / % possible obs: 98.3 % / Redundancy: 6.5 % / CC_1/2: 0.996 / R_merge(I) obs: 0.158 / Net I/σ(I): 13.2
Reflection shell	Resolution: 2.65→2.7 Å / Redundancy: 5.8 % / R_merge(I) obs: 1.107 / Mean I/σ(I) obs: 1.8 / CC_1/2: 0.567 / % possible all: 97.8

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.645→39.623 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.45 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2269	5665	5.04 %
R_work	0.1978	-	-
obs	0.1993	112445	95.68 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.645→39.623 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25403	0	60	317	25780

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	26135
X-RAY DIFFRACTION	f_angle_d	0.518	35431
X-RAY DIFFRACTION	f_dihedral_angle_d	14.664	15394
X-RAY DIFFRACTION	f_chiral_restr	0.041	3781
X-RAY DIFFRACTION	f_plane_restr	0.003	4617

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 (%)
2.6455-2.6755	0.3376	154	0.2852	2724	X-RAY DIFFRACTION	76
2.6755-2.707	0.3361	153	0.2853	3116	X-RAY DIFFRACTION	83
2.707-2.74	0.3209	154	0.2885	3136	X-RAY DIFFRACTION	86
2.74-2.7747	0.2872	161	0.2808	3111	X-RAY DIFFRACTION	85
2.7747-2.8112	0.2926	171	0.2774	3324	X-RAY DIFFRACTION	90
2.8112-2.8497	0.3283	187	0.28	3447	X-RAY DIFFRACTION	94
2.8497-2.8904	0.315	198	0.28	3535	X-RAY DIFFRACTION	96
2.8904-2.9335	0.306	186	0.2648	3555	X-RAY DIFFRACTION	97
2.9335-2.9793	0.3236	200	0.2714	3575	X-RAY DIFFRACTION	98
2.9793-3.0282	0.3012	202	0.2633	3558	X-RAY DIFFRACTION	97
3.0282-3.0804	0.308	184	0.2556	3630	X-RAY DIFFRACTION	98
3.0804-3.1364	0.3109	199	0.2578	3617	X-RAY DIFFRACTION	98
3.1364-3.1967	0.2578	165	0.265	3637	X-RAY DIFFRACTION	99
3.1967-3.2619	0.2907	209	0.2499	3602	X-RAY DIFFRACTION	98
3.2619-3.3328	0.2743	202	0.2308	3659	X-RAY DIFFRACTION	98
3.3328-3.4103	0.2698	188	0.217	3490	X-RAY DIFFRACTION	96
3.4103-3.4955	0.2475	196	0.2094	3630	X-RAY DIFFRACTION	97
3.4955-3.5899	0.245	210	0.1988	3664	X-RAY DIFFRACTION	99
3.5899-3.6955	0.2173	200	0.187	3650	X-RAY DIFFRACTION	99
3.6955-3.8147	0.2091	192	0.1831	3696	X-RAY DIFFRACTION	99
3.8147-3.9509	0.1934	203	0.1685	3675	X-RAY DIFFRACTION	99
3.9509-4.1089	0.1711	190	0.1552	3681	X-RAY DIFFRACTION	98
4.1089-4.2957	0.1872	189	0.1472	3671	X-RAY DIFFRACTION	99
4.2957-4.5219	0.185	157	0.1426	3642	X-RAY DIFFRACTION	97
4.5219-4.8048	0.1619	212	0.1426	3726	X-RAY DIFFRACTION	99
4.8048-5.175	0.1628	192	0.1521	3746	X-RAY DIFFRACTION	100
5.175-5.6944	0.1979	200	0.1668	3764	X-RAY DIFFRACTION	100
5.6944-6.5153	0.2068	207	0.1811	3736	X-RAY DIFFRACTION	98
6.5153-8.1966	0.19	198	0.181	3831	X-RAY DIFFRACTION	99
8.1966-39.6274	0.1835	206	0.1831	3952	X-RAY DIFFRACTION	98

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	1.0361	0.0378	-0.5463	1.3696	1.1339	2.444	0.0948	-0.0877	0.0513	0.0517	-0.0277	0.0767	0.038	-0.1786	-0.0777	0.4457	0.0197	-0.0854	0.4532	-0.0512	0.5185	28.7024	40.6544	268.3116
2	0.8815	-0.1265	-0.1907	0.8279	0.385	0.6126	-0.0184	-0.0801	-0.0148	-0.071	0.0747	-0.0853	-0.0583	0.1113	-0.0506	0.4298	-0.0113	-0.0105	0.3291	-0.0691	0.3964	24.3397	63.4698	245.7254
3	1.8588	-0.313	0.1023	0.7969	-0.1114	1.5246	0.1346	0.1803	-0.2347	0.0599	-0.1757	0.2238	0.1023	-0.1696	0.0404	0.4541	-0.0249	-0.0208	0.3551	-0.1483	0.4664	-8.0037	14.9038	238.432
4	3.3148	-0.385	0.733	1.4521	-0.0263	0.7503	-0.1094	-0.0452	-0.0133	-0.1134	0.0622	-0.0346	-0.0405	0.0211	0.047	0.4558	-0.0037	-0.0061	0.295	-0.0682	0.3627	4.5614	48.7802	239.1093
5	0.6364	0.2452	0.228	2.5293	0.4661	0.4819	-0.01	0.0248	0.0904	-0.2622	-0.1154	0.4302	-0.0375	-0.1519	0.1354	0.3669	0.0219	-0.0447	0.39	-0.1075	0.5051	-13.5217	46.9337	240.7649
6	0.9529	-0.6212	0.2524	0.8722	0.1571	0.8904	-0.0062	0.0127	-0.0484	0.252	-0.0028	0.016	0.0415	-0.0259	0.0112	0.5351	-0.0244	-0.031	0.3191	-0.0776	0.4696	5.0854	26.272	249.876
7	1.7783	-0.3079	-0.018	0.3864	-0.0585	0.6006	0.0322	0.0498	-0.1083	0.1988	0.0234	-0.1146	0.1351	0.1243	-0.0445	0.5441	-0.002	-0.0863	0.3501	-0.0839	0.5306	15.6379	14.1615	250.3911
8	2.3691	-1.1704	-0.3711	3.4836	0.7927	1.1531	0.019	-0.2737	0.1704	0.5552	-0.1446	0.3756	-0.0329	-0.2273	0.1325	0.4645	-0.0436	0.0899	0.4177	-0.0944	0.501	-16.5873	38.6677	259.3062
9	2.7107	-1.6539	-0.6894	3.2347	-0.2699	1.5366	-0.1257	-0.4745	-0.0272	0.8509	-0.0244	-0.1124	0.3151	0.2779	0.1598	0.7374	-0.0307	0.0152	0.6323	-0.1336	0.4906	-11.3157	39.4155	270.426
10	0.9786	-0.7347	0.0362	1.8173	-0.3625	0.7558	-0.1092	-0.3587	-0.495	0.423	0.1424	0.2587	0.201	0.0372	-0.0421	0.6642	-0.0523	0.01	0.3889	-0.1178	0.6903	0.5436	3.5106	253.9905
11	1.8962	0.1788	-0.8407	2.0813	0.3333	1.6147	0.1487	-0.2467	-0.4387	0.4888	-0.0075	-0.1086	0.3799	0.1622	-0.1337	0.6695	0.0031	-0.0711	0.363	-0.073	0.673	7.2158	1.5266	255.6968
12	1.9594	0.7509	-0.517	0.3131	-0.1078	2.4601	-0.013	-0.096	-0.4078	-0.1202	-0.0042	0.0759	0.3871	-0.0816	0.0102	0.4734	0.0142	-0.0196	0.3395	-0.1478	0.5737	26.7867	37.261	227.1449
13	0.4052	0.0163	0.3633	0.0348	-0.1965	1.9894	-0.0079	0.1454	-0.2096	-0.0131	0.2415	-0.3518	0.3022	0.2881	-0.1997	0.5863	0.0315	0.1021	0.4316	-0.2399	0.6304	38.2789	45.8038	216.7164
14	4.2807	-1.1886	-2.7566	0.9203	0.475	2.9171	0.1432	0.2703	0.2878	-0.2528	0.0129	-0.3815	-0.0667	0.2163	-0.0982	0.5018	-0.041	0.0797	0.5318	-0.1879	0.4901	43.827	50.3482	219.3746
15	1.9318	-1.1993	-0.0102	2.7166	0.1365	1.0682	0.1575	0.3641	-0.2462	-0.3622	0.0504	-0.1156	0.1102	0.1354	-0.2076	0.5559	-0.0741	0.107	0.4333	-0.2	0.5196	41.0679	61.1299	223.6852
16	4.1298	4.1912	-0.3949	6.8879	0.1573	0.9549	-0.1654	-0.2954	0.7161	-0.4286	0.3146	-0.3442	0.0558	0.0801	-0.1987	0.7433	-0.0518	0.0555	0.35	-0.0301	0.4372	23.7551	74.8289	231.2382
17	1.9695	-1.2991	-1.3263	0.9992	0.5303	2.117	-0.1462	0.2933	0.1816	-0.2904	0.2813	-0.2115	-0.0606	-0.2808	-0.0815	0.4917	-0.0772	-0.0059	0.3657	-0.1172	0.422	26.7139	71.3925	235.3361
18	2.3003	-1.0143	0.5877	2.628	-0.6285	0.3258	0.1627	0.0792	0.042	-0.584	0.1033	-0.2692	-0.004	0.3822	-0.2433	0.4759	-0.0668	0.1027	0.4443	-0.1255	0.4007	37.9896	62.2659	230.595
19	2.8008	0.2587	-2.3198	3.8159	-3.8174	7.2799	0.1208	-0.2596	0.2363	-0.0305	-0.0297	-0.5594	0.0667	0.7035	-0.1012	0.488	-0.0385	0.0314	0.492	-0.2293	0.6045	49.0927	40.5848	228.0115
20	1.5514	-0.5045	-0.2976	1.6102	1.2611	2.0804	-0.018	-0.0008	-0.1415	-0.0294	0.067	-0.1028	-0.0072	0.1321	-0.0616	0.4266	-0.0157	-0.066	0.5103	0.0051	0.4761	25.3238	62.6257	300.7477
21	1.1003	0.1066	-0.0066	0.317	0.1139	1.1976	-0.0791	-0.0641	-0.0158	-0.045	-0.0366	0.0365	-0.0491	-0.0292	0.1135	0.3918	0.0213	-0.0642	0.3862	-0.0563	0.3784	20.3448	91.6555	286.9432
22	1.9824	-1.9788	-0.8549	4.1167	-0.7644	1.584	-0.0869	-0.2563	0.3747	0.4877	-0.0356	-0.3475	-0.2065	0.4741	0.1395	0.622	-0.1043	-0.1801	0.8382	0.0178	0.4786	63.0641	89.1552	331.2982
23	1.4523	0.189	0.7038	0.8171	0.3016	0.9008	-0.0807	0.0432	0.126	-0.024	0.0167	-0.1135	-0.3096	0.3779	0.0718	0.4135	-0.0725	-0.0486	0.5464	0.009	0.4132	52.2607	99.4391	295.8368
24	2.8408	-1.6102	0.4891	2.1388	-1.0324	2.679	0.0312	-0.1421	0.475	0.6559	-0.1548	-0.5597	-0.527	0.5193	0.0457	0.5833	-0.1149	-0.1387	0.7438	0.006	0.5789	65.6111	96.8723	317.4599
25	0.1967	-0.1512	0.6537	2.045	-0.9378	2.1828	0.0735	-0.0195	-0.0538	-0.0926	-0.0228	-0.2776	0.1924	0.1895	-0.0386	0.4315	0.0149	-0.0543	0.631	0.0232	0.4883	55.3153	79.4703	312.0971
26	1.7307	0.2839	-0.4003	0.6056	-0.1961	1.3996	-0.0068	-0.236	0.0035	0.0674	-0.002	-0.0016	0.0836	0.0049	0.0072	0.4244	0.0192	-0.0968	0.5628	0.0154	0.4359	48.1274	77.5672	319.068
27	0.0719	0.0142	-0.2601	2.9744	0.1371	1.7478	0.0206	0.084	-0.3844	-0.22	-0.0873	-0.0875	0.4945	0.082	0.0626	0.516	0.0465	-0.0224	0.7791	-0.0441	0.6155	65.4414	72.4564	295.1574
28	0.337	-0.2597	0.6724	0.816	-0.5479	1.3122	-0.0823	-0.3348	-0.3287	0.1535	-0.2016	-0.2325	0.0989	0.2841	0.3039	0.5373	0.0486	-0.0867	0.7719	0.0329	0.5568	59.3228	70.4788	334.7404
29	2.1556	-0.7561	-0.6768	1.393	-0.0098	1.7497	0.1358	-0.3718	-0.204	0.2638	-0.0835	-0.0214	0.1949	-0.0901	-0.0399	0.5464	-0.0131	-0.0931	0.7932	0.1435	0.508	53.7535	66.7469	337.2774
30	4.3196	0.183	-4.0823	6.1273	-1.6644	4.218	-0.3134	-0.6867	0.0067	0.4447	-0.6872	0.1307	-0.3319	1.0626	0.5094	0.6587	0.0277	-0.0562	0.7745	-0.1868	0.2841	22.0198	103.973	319.207
31	1.4613	2.7685	-0.3241	8.7873	-3.1032	2.269	0.2094	-0.4774	-0.0355	1.4376	0.0215	-0.806	-0.3778	0.1839	-0.1767	0.579	0.0248	-0.0948	0.6957	-0.1869	0.5743	28.5608	98.277	314.7941
32	2.8796	-2.0582	-0.0036	5.8338	-1.8088	0.7802	-0.2393	-0.7139	0.1212	0.815	-0.1089	-0.1335	-0.0811	-0.33	0.3787	0.4049	0.0688	-0.0394	0.8103	-0.1456	0.3369	14.833	99.2873	319.5431
33	3.0652	2.3718	1.7159	7.4679	-0.5895	2.5357	0.22	-1.1135	0.9809	0.5267	-0.1589	0.3754	-0.2224	0.2349	-0.0908	0.6037	-0.0093	-0.0034	0.7832	-0.3821	0.6483	6.175	109.5378	315.5724
34	3.4876	-0.3747	-3.6024	2.6022	-0.588	4.6859	0.2227	-0.5292	0.8008	0.2115	0.0151	0.5119	-0.6843	-0.1905	-0.2481	0.4486	0.141	-0.0557	0.7234	-0.2725	0.6009	0.2335	107.0388	311.6621
35	1.2311	0.2628	-1.8871	1.3529	-1.7471	4.3201	-0.1468	-0.1125	0.0992	0.3122	0.0712	0.0009	-0.4858	-0.5498	0.0221	0.4705	0.1618	-0.1758	0.6549	-0.1988	0.5468	1.0235	106.987	299.6964
36	8.6	1.0129	4.1553	1.1616	1.512	5.5214	0.1595	0.4681	0.1234	0.2329	0.0698	-0.1127	-0.2562	-0.2777	-0.1961	0.6229	0.0892	-0.1715	0.3709	-0.0322	0.4652	15.5621	108.5128	281.456
37	2.1449	0.6845	-0.1618	0.9897	-1.095	1.6924	0.0691	-0.0504	0.2849	0.1063	-0.0068	0.1032	-0.3832	-0.2381	-0.0388	0.4322	0.0686	-0.1044	0.3916	-0.1287	0.4413	8.9951	102.125	290.5056
38	3.8269	-2.6871	0.0415	4.455	0.2319	2.6013	-0.1645	-0.4545	-0.0859	0.199	0.2273	0.2798	-0.0461	-0.5409	-0.0535	0.5702	0.0631	0.0377	0.8268	-0.111	0.4374	0.3923	94.2049	319.2092

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 14 through 280 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 281 through 776 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 8 through 87 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 88 through 144 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 145 through 275 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 276 through 380 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 381 through 496 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 497 through 575 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 576 through 629 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 630 through 664 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 665 through 717 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 2 through 42 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 43 through 54 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 55 through 74 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 75 through 96 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 97 through 106 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 107 through 123 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 124 through 149 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 150 through 168 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 14 through 280 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 281 through 776 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 8 through 69 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 70 through 237 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 238 through 275 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 276 through 349 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 350 through 556 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 557 through 629 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 630 through 664 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 665 through 717 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 2 through 13 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 14 through 26 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 27 through 42 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 43 through 54 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 55 through 74 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 75 through 96 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 97 through 106 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 107 through 149 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 150 through 166 )

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