PDB-6hxo: Structure of the citryl-CoA lyase core module of Chlorobium limic...

ID or keywords:

Entry

Database: PDB / ID: 6hxo

Title

Structure of the citryl-CoA lyase core module of Chlorobium limicola ATP citrate lyase (space group P21)

Components

ATP-citrate lyase alpha-subunit

Keywords

LYASE / ATP citrate lyase / central metabolism /

acetyl-Coa / citrate shuttle / rTCA cycle / citryl-CoA /

lipogenesis

Function / homology

Function and homology information

acyltransferase activity, acyl groups converted into alkyl on transfer / citrate synthase (unknown stereospecificity) /

tricarboxylic acid cycle / lipid metabolic process /

lyase activity /

ATP binding /

cytoplasm
Similarity search - Function

Biological species

Chlorobium limicola (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.5 Å

Authors

Verstraete, K. / Verschueren, K.

Funding support

Belgium, 1items

Citation

Journal: Nature / Year: 2019
Title: Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle.
Authors: Verschueren, K.H.G. / Blanchet, C. / Felix, J. / Dansercoer, A. / De Vos, D. / Bloch, Y. / Van Beeumen, J. / Svergun, D. / Gutsche, I. / Savvides, S.N. / Verstraete, K.

History

Deposition	Oct 17, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 10, 2019	Provider: repository / Type: Initial release
Revision 1.1	Apr 17, 2019	Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2	May 8, 2019	Group: Data collection / Database references Category: citation / database_PDB_rev ...citation / database_PDB_rev / database_PDB_rev_record / pdbx_database_proc Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	May 1, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6hxo.cif.gz	790.5 KB	Display	PDBx/mmCIF format
PDB format	pdb6hxo.ent.gz	658.7 KB	Display	PDB format
PDBx/mmJSON format	6hxo.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/hx/6hxo ftp://data.pdbj.org/pub/pdb/validation_reports/hx/6hxo	HTTPS FTP

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Related structure data

Related structure data	6hxhC 6hxiC 6hxjC 6hxkC 6hxlC 6hxmC 6hxnC 6hxpC 6hxqC 6qclC 6qfbC C: citing same article (ref.)
Similar structure data	6gsz-d 2imc-d 1dv3-1 1t86-d 6qcl-2 2ima-d 7c6h-d 4lwy-d 2ilp-d 7c6g-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) 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	#93 - Sep 2007 Citrate Synthase similarity (6) #154 - Oct 2012 Citric Acid Cycle similarity (12) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#93 - Sep 2007
Citrate Synthase
similarity (6)
#154 - Oct 2012
Citric Acid Cycle
similarity (12)
#129 - Sep 2010
Isocitrate Dehydrogenase
similarity (1)
#191 - Nov 2015
Glutamate-gated Chloride Receptors
similarity (1)
#215 - Nov 2017
Aspartate Transcarbamoylase
similarity (1)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)

Deposited unit

A: ATP-citrate lyase alpha-subunit

B: ATP-citrate lyase alpha-subunit

C: ATP-citrate lyase alpha-subunit

D: ATP-citrate lyase alpha-subunit

E: ATP-citrate lyase alpha-subunit

F: ATP-citrate lyase alpha-subunit

G: ATP-citrate lyase alpha-subunit

H: ATP-citrate lyase alpha-subunit

hetero molecules

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

1

A: ATP-citrate lyase alpha-subunit

C: ATP-citrate lyase alpha-subunit

E: ATP-citrate lyase alpha-subunit

G: ATP-citrate lyase alpha-subunit

hetero molecules

defined by author&software
Evidence: light scattering
124 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: ATP-citrate lyase alpha-subunit

D: ATP-citrate lyase alpha-subunit

F: ATP-citrate lyase alpha-subunit

H: ATP-citrate lyase alpha-subunit

hetero molecules

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

Unit cell

Length a, b, c (Å)	99.261, 106.416, 105.051
Angle α, β, γ (deg.)	90.00, 102.11, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	ATP-citrate lyase alpha-subunit Mass: 30755.354 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Details: Prior to crystallization, the N-terminal sequence MGSSHHHHHHSSGLVPR was removed by thrombin digestion. Source: (gene. exp.) Chlorobium limicola (bacteria) / Gene: aclA / Plasmid: pET15b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9AJC4
#2: Chemical	ChemComp-FLC / CITRATE ANION / Citric acid Mass: 189.100 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₆H₅O₇ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID / MES (buffer) Mass: 195.237 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1284 / 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: 2.2 Å³/Da / Density % sol: 44.21 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 22% PEG Smear Broad 0.1 M MES pH 6.5 Protein sample buffer 20 mM HEPES, pH 7.4, 150 mM NaCL supplemented with 50 mM citrate pH 7.4

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.97242 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 7, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97242 Å / Relative weight: 1
Reflection	Resolution: 1.5→50 Å / Num. obs: 332084 / % possible obs: 97.4 % / Redundancy: 3.47 % / B_iso Wilson estimate: 21.52 Å² / CC_1/2: 0.998 / R_rim(I) all: 0.095 / Net I/σ(I): 9.07
Reflection shell	Resolution: 1.5→1.59 Å / Redundancy: 3.46 % / Mean I/σ(I) obs: 0.78 / Num. unique obs: 52538 / CC_1/2: 0.324 / R_rim(I) all: 1.641 / % possible all: 95.6

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Processing

Software

Name	Version	Classification
BUSTER	2.10.2	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: Structure of C. limicola ACL holoenzyme

Resolution: 1.5→48.53 Å / Cor.coef. F_o:F_c: 0.955 / Cor.coef. F_o:F_c free: 0.947 / R_factor R_free error: 0 / SU R Cruickshank DPI: 0.074 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.074 / SU R_free Blow DPI: 0.072 / SU R_free Cruickshank DPI: 0.072

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.211	16515	4.97 %	RANDOM
R_work	0.194	-	-	-
obs	0.195	332071	97.6 %	-

Displacement parameters

B_iso mean: 28.67 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.4385 Å²	0 Å²	-0.4348 Å²
2-	-	0.0265 Å²	0 Å²
3-	-	-	-1.4651 Å²

Refine analyze

Luzzati coordinate error obs: 0.21 Å

Refinement step

Cycle: 1 / Resolution: 1.5→48.53 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15342	0	114	1281	16737

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.01	15873	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	0.95	21522	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		5517	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes		366	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes		2311	HARMONIC	5
X-RAY DIFFRACTION	t_it		15873	HARMONIC	20
X-RAY DIFFRACTION	t_nbd
X-RAY DIFFRACTION	t_omega_torsion	3.42
X-RAY DIFFRACTION	t_other_torsion	16.49
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		2065	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact		20494	SEMIHARMONIC	4

LS refinement shell

Resolution: 1.5→1.54 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.231	1234	5.2 %
R_work	0.221	22501	-
all	0.222	23735	-
obs	-	-	94.85 %

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	0.851	0.0484	0.2076	0.5399	0.0731	0.3589	0.0757	0.1609	-0.1405	-0.0365	-0.0442	-0.0696	0.0666	0.1112	-0.0314	-0.042	0.0231	0.0161	-0.0236	-0.0207	-0.0387	34.9539	44.1343	113.3759
2	5.1101	-1.1805	0.3393	1.7983	-0.0508	1.5807	0.1287	-0.5156	-0.2323	0.2974	-0.0525	-0.2291	0.1125	0.209	-0.0762	0.0171	-0.0418	-0.084	0.0407	0.0538	0.0142	44.3411	37.1821	137.9409
3	2.0497	0.1964	0.3378	0.7267	0.1751	0.3602	0.1376	-0.1659	-0.4467	0.1418	-0.0591	-0.1316	0.1694	0.0272	-0.0785	-0.0181	-0.0046	-0.0263	-0.085	0.0385	0.0093	33.1201	33.358	129.6841
4	0.452	0.3606	1.0054	1.1728	1.6066	1.8758	0.1154	-0.4383	0.1006	0.129	-0.3024	0.2786	0.0304	-0.6528	0.187	0.0282	-0.0608	0.104	0.1408	-0.1083	-0.0187	13.5236	62.4481	142.1903
5	0.5575	-0.0457	0.0347	0.5926	-0.0146	0.622	-0.0058	0.0708	0.0653	-0.0948	-0.034	0.1087	-0.0268	-0.0953	0.0398	-0.0317	0.004	0.0039	-0.0301	0.0031	-0.0435	71.3595	32.955	116.2064
6	0.7348	-0.4923	-0.4063	0.8041	0.4267	1.0629	-0.0315	-0.0468	0.0462	0.0502	-0.0209	0.1367	-0.0587	-0.0756	0.0524	-0.002	0.0103	0.0145	-0.0178	-0.0274	0.0057	70.29	43.0789	139.1271
7	0.4023	-0.0765	-0.2647	0.4081	0.3415	0.5474	-0.02	-0.0514	0.0811	0.0216	-0.0275	0.0681	-0.0835	-0.0217	0.0475	-0.0202	0.0116	0.0226	-0.0438	-0.0187	-0.0426	74.4332	39.8341	132.148
8	0.1862	0.4088	-0.0576	1.8162	-0.6394	1.2175	0.054	-0.1857	-0.0959	0.2697	-0.1796	-0.1974	0.0934	0.414	0.1256	-0.0006	0.0846	0.0123	0.0354	0.065	-0.0501	93.5193	11.6223	141.9942
9	0.6745	0.1892	0.2294	0.5231	0.1454	1.2555	-0.0362	-0.1532	0.1678	0.1138	-0.0781	0.0877	-0.0844	-0.1599	0.1143	-0.0168	0.0026	0.0234	-0.0323	-0.0294	-0.027	27.7947	70.7006	136.2859
10	3.5147	-2.025	2.4517	2.6131	-1.5027	2.5759	0.3282	0.4975	0.1197	-0.296	-0.4368	-0.1292	0.3212	0.5963	0.1085	0.0381	0.0562	-0.0168	0.02	0.0144	-0.1261	51.6773	72.5849	141.7825
11	1.0337	-0.3629	1.2842	0.6932	-0.5957	4.4461	-0.0117	-0.0266	0.2062	0.0378	-0.0439	-0.0457	-0.048	0.0587	0.0556	-0.0397	-0.0239	0.0106	-0.0613	0.0039	-0.0199	32.6628	70.8198	127.4178
12	1.1851	-0.5303	0.0276	2.029	0.9745	0.7549	0.068	0.324	-0.0242	-0.1486	-0.0871	-0.1702	-0.0123	0.1693	0.0191	-0.0074	0.0244	0.0528	0.0787	0.0155	-0.0284	42.427	53.7177	103.9183
13	0.3485	-0.0001	0.049	0.55	-0.266	0.6475	-0.0652	-0.0524	-0.0789	0.0031	-0.0039	0.0446	0.1685	0.0006	0.0691	0.0264	0.0158	0.0631	-0.048	0.0117	-0.0483	78.5354	4.8047	136.7766
14	1.788	-0.2611	-1.4752	1.9302	1.4063	3.047	0.0114	0.0862	0.1518	0.2084	0.1179	0.2647	-0.1088	-0.1689	-0.1293	0.0975	0.1012	0.1852	-0.0375	0.1062	0.0382	58.0461	10.909	146.6642
15	1.271	0.1873	-1.5084	2.7196	0.0717	4.0758	0.1316	0.3406	0.0495	-0.1896	0.1227	0.6942	-0.33	-0.9688	-0.2543	-0.1018	0.0656	0.0309	0.0684	0.0992	0.0106	52.2665	1.9976	143.1372
16	0.2558	0.1007	-0.5125	0.3017	-0.8573	2.0288	0.0187	0.0131	-0.0887	-0.0531	0.0997	0.1498	-0.0356	-0.2415	-0.1184	0.01	-0.0129	0.0505	-0.0259	0.0171	-0.0117	66.6963	4.4864	134.131
17	1.0716	-1.0385	0.2458	2.5766	-0.5906	0.7778	0.0884	0.2057	-0.0182	-0.3564	-0.1146	0.2337	0.1239	-0.167	0.0262	0.0114	-0.0095	-0.0445	0.0106	0.0084	-0.0345	62.7451	24.6556	106.4281
18	2.8874	-0.9746	0.7164	0	1.8629	1.6627	-0.0507	0.3055	0.0891	-0.1113	0.0667	-0.163	-0.0109	0.5101	-0.0159	0.0031	0.0052	0.0754	0.0173	0.0767	-0.0046	44.243	72.6065	105.3057
19	0.3847	0.32	-0.563	1.0557	1.4168	4.0268	-0.1246	0.0427	0.3125	0.0934	-0.0552	-0.0848	-0.318	0.3279	0.1797	0.0427	-0.0493	-0.0804	-0.0512	0.0574	0.0389	40.1134	84.7141	126.1087
20	0.5681	0.2896	0.2787	1.0801	-0.0167	0.5758	-0.0464	-0.0992	0.1798	0.1121	-0.0624	0.1083	-0.0961	-0.1173	0.1088	-0.0058	0.0035	0.0132	-0.0307	-0.0291	-0.0032	24.5074	72.1044	131.6357
21	-0.1733	-2.4631	2.0722	3.3076	-0.7333	1.049	-0.1789	-0.0588	0.0897	-0.2954	-0.2605	0.2267	-0.0679	-0.2688	0.4394	0.0471	0.0226	-0.0758	0.0459	-0.0625	0.1211	12.1741	70.2541	121.9999
22	2.4048	-0.8435	4.3329	1.1638	0.8155	6.8261	0.0651	-0.1502	0.0199	-0.2821	-0.1166	-0.0336	-0.1958	-0.1466	0.0515	0.0177	0.0684	-0.1363	-0.1284	-0.0439	0.1402	15.0894	82.0577	123.7177
23	1.1439	-0.2795	0.46	3.2898	-1.8638	2.3621	0.0841	-0.0588	0.1734	0.0763	-0.0541	0.1985	-0.0535	-0.0539	-0.03	-0.0544	-0.0106	0.0251	-0.0586	-0.0306	-0.0421	24.4409	67.4144	132.9766
24	-0.1643	-0.1438	0.1787	1.4068	0.9438	2.0038	0.0467	-0.27	-0.1647	0.2792	-0.0436	-0.0501	0.19	-0.3071	-0.0031	0.0325	-0.0677	0.0136	0.0338	0.0328	-0.0541	19.9163	46.0459	140.5019
25	3.4045	0.0359	-0.4859	1.01	0.4436	1.6831	0.0925	0.1744	-0.7023	-0.0325	-0.0768	-0.0089	0.2291	-0.0919	-0.0157	-0.0115	-0.0383	-0.0347	-0.0573	-0.0465	0.1295	12.7287	30.1849	121.2598
26	0.2163	-0.0981	-0.2293	0.709	-0.2869	0.8412	-0.0693	0.0092	-0.1029	-0.1472	0.0007	0.095	0.2892	-0.064	0.0686	0.0656	-0.0207	0.0561	-0.0753	-0.0073	-0.0497	75.4984	1.33	127.3456
27	0.9345	-0.5806	-1.7511	0.6703	0.6487	6.516	0.3124	-0.1243	0.1442	-0.0945	0.24	-0.1308	-0.7926	0.6042	-0.5523	0.0728	-0.0264	0.2043	-0.0435	-0.0453	0.0447	99.9314	-3.5987	124.3078
28	0.6059	0.0625	-0.098	1.0191	-0.1542	0.5568	-0.0239	-0.0383	0.0371	0.0732	-0.0083	-0.0347	0.0066	0.0913	0.0322	-0.0427	0.0054	0.0251	-0.0179	0.0147	-0.0695	87.2298	23.5342	133.0067
29	2.9654	-0.6659	-0.4952	0.8371	0.8252	0.7711	0.084	-0.1581	-0.3311	0.1535	-0.0959	0.1225	0.2019	0.025	0.0119	-0.0147	-0.0379	0.0084	-0.053	0.0188	0.0193	14.2999	36.3333	126.7833
30	0.6679	0.068	0.1731	0.5023	0.1292	0.4462	0.0737	0.1442	-0.1639	-0.0346	-0.0401	-0.0151	0.0814	0.0536	-0.0336	-0.0007	0.0156	0.0065	-0.0149	-0.0237	0.0002	28.3207	42.7508	113.043
31	2.9027	1.3042	2.2221	1.2756	1.033	1.4117	-0.0693	-0.0811	0.1369	-0.1063	-0.0987	0.2268	-0.1941	-0.0922	0.168	-0.0179	0.0249	-0.0073	-0.0204	-0.0242	0.0093	16.8852	56.0113	102.4213
32	8.1844	0.5956	-0.659	0.3084	-0.0807	1.4617	0.0036	0.558	0.4086	-0.3282	-0.054	0.0918	-0.0671	-0.2053	0.0505	0.0363	0.0563	-0.0893	-0.0313	0.0877	0.0736	11.8069	62.4968	91.9395
33	1.1673	0.2018	0.3821	0.433	0.1699	0.4119	0.0297	0.1877	0.0031	-0.1449	-0.048	0.0283	-0.015	0.0842	0.0183	-0.006	0.0337	0.0116	-0.028	-0.0147	-0.0547	25.9689	50.048	99.88
34	0.2749	-0.2967	0.5113	2.901	-0.0169	0.5803	-0.0343	0.1675	0.1956	0.0552	-0.182	-0.2186	-0.1549	0.144	0.2163	-0.0031	-0.0415	-0.012	-0.0166	0.068	0.0377	43.4612	76.9382	118.6981
35	1.7142	-0.026	-0.1894	0.3164	-0.2564	0.6557	-0.0078	-0.1382	0.1128	0.0845	0.0311	-0.1506	-0.119	0.0751	-0.0233	-0.0343	-0.0269	0.0093	-0.012	-0.0113	-0.0194	93.2699	38.8578	128.3656
36	0.7476	0.5968	0.3185	0.585	-0.5898	0.7752	-0.0343	0.11	0.2321	-0.003	-0.0187	0.0227	-0.2043	0.0709	0.053	0.0091	-0.026	0.0352	-0.0451	0.0261	-0.0073	86.3792	44.4958	117.2034
37	3.1325	1.0604	0.2853	1.8047	0.3696	0.718	0.0012	0.1338	0.1717	-0.2411	-0.0361	-0.1088	-0.1027	0.1008	0.0349	0.0656	0.0016	0.0129	-0.0019	0.0431	0.0061	80.8303	40.8044	106.6948
38	0.5837	-0.1791	0.0873	0.3052	-0.2927	0.2221	0.0093	0.0247	0.0009	-0.0741	-0.0114	0.1399	0.0407	-0.0854	0.0021	0.0002	-0.0236	0.0072	-0.0151	-0.0113	-0.0253	68.9723	22.32	118.8955
39	3.1946	0.6409	-1.9903	0.7133	-0.1761	2.0805	-0.0984	0.0243	-0.0035	-0.1093	0.0073	-0.0726	0.1356	0.1858	0.0912	0.0074	0.0137	0.0369	-0.0076	0.0154	-0.049	88.0374	21.8077	103.5123
40	9.176	1.1581	1.2202	0	1.6692	3.235	0.0619	0.393	-0.6109	-0.4511	0.0368	-0.1078	-0.1814	0.3457	-0.0987	0.0227	0.0232	0.0907	0.0835	-0.0799	0.023	92.4601	15.794	92.5809
41	1.1956	0.4971	-0.3822	2.445	-0.4153	0.9654	0.0257	0.2819	0.024	-0.2443	-0.0992	-0.0044	-0.1403	-0.0366	0.0735	0.0307	0.014	-0.0181	-0.0339	0.0269	-0.1348	78.0611	29.6194	96.9054
42	1.726	-0.1052	-0.0948	1.1254	0.5283	2.0374	0.0065	0.3318	-0.0461	-0.2561	-0.0617	0.0613	-0.018	-0.0382	0.0552	0.0813	0.0085	0.0238	0.033	0.0193	-0.0557	83.9937	26.3155	96.4179
43	2.2694	0.2264	-0.7269	0.727	-0.0421	0.9753	-0.0469	0.0828	0.0498	-0.1357	0.001	0.0676	0.0045	-0.0438	0.0459	-0.0425	-0.0052	-0.0019	-0.0616	-0.0022	-0.0776	73.4906	28.5483	116.2092
44	0.1842	-0.1292	-0.442	2.459	-0.0918	0.6426	-0.0058	0.1051	-0.1786	-0.2028	-0.0728	0.3154	0.2687	-0.2228	0.0787	0.0987	-0.0991	-0.0203	-0.0136	-0.0338	0.061	61.4083	1.055	119.2874

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{ A\|348 - A\|445 }
2	X-RAY DIFFRACTION	2	{ A\|446 - A\|482 }
3	X-RAY DIFFRACTION	3	{ A\|483 - A\|581 }
4	X-RAY DIFFRACTION	4	{ A\|582 - A\|607 }
5	X-RAY DIFFRACTION	5	{ B\|348 - B\|445 }
6	X-RAY DIFFRACTION	6	{ B\|446 - B\|518 }
7	X-RAY DIFFRACTION	7	{ B\|519 - B\|581 }
8	X-RAY DIFFRACTION	8	{ B\|582 - B\|607 }
9	X-RAY DIFFRACTION	9	{ C\|352 - C\|451 }
10	X-RAY DIFFRACTION	10	{ C\|452 - C\|556 }
11	X-RAY DIFFRACTION	11	{ C\|557 - C\|581 }
12	X-RAY DIFFRACTION	12	{ C\|582 - C\|607 }
13	X-RAY DIFFRACTION	13	{ D\|351 - D\|451 }
14	X-RAY DIFFRACTION	14	{ D\|452 - D\|467 }
15	X-RAY DIFFRACTION	15	{ D\|468 - D\|534 }
16	X-RAY DIFFRACTION	16	{ D\|535 - D\|581 }
17	X-RAY DIFFRACTION	17	{ D\|582 - D\|607 }
18	X-RAY DIFFRACTION	18	{ E\|348 - E\|357 }
19	X-RAY DIFFRACTION	19	{ E\|358 - E\|383 }
20	X-RAY DIFFRACTION	20	{ E\|384 - E\|445 }
21	X-RAY DIFFRACTION	21	{ E\|446 - E\|543 }
22	X-RAY DIFFRACTION	22	{ E\|544 - E\|556 }
23	X-RAY DIFFRACTION	23	{ E\|557 - E\|581 }
24	X-RAY DIFFRACTION	24	{ E\|582 - E\|593 }
25	X-RAY DIFFRACTION	25	{ E\|594 - E\|607 }
26	X-RAY DIFFRACTION	26	{ F\|348 - F\|451 }
27	X-RAY DIFFRACTION	27	{ F\|452 - F\|556 }
28	X-RAY DIFFRACTION	28	{ F\|557 - F\|607 }
29	X-RAY DIFFRACTION	29	{ G\|352 - G\|373 }
30	X-RAY DIFFRACTION	30	{ G\|374 - G\|445 }
31	X-RAY DIFFRACTION	31	{ G\|446 - G\|467 }
32	X-RAY DIFFRACTION	32	{ G\|468 - G\|482 }
33	X-RAY DIFFRACTION	33	{ G\|483 - G\|581 }
34	X-RAY DIFFRACTION	34	{ G\|582 - G\|607 }
35	X-RAY DIFFRACTION	35	{ H\|352 - H\|373 }
36	X-RAY DIFFRACTION	36	{ H\|374 - H\|398 }
37	X-RAY DIFFRACTION	37	{ H\|399 - H\|411 }
38	X-RAY DIFFRACTION	38	{ H\|412 - H\|445 }
39	X-RAY DIFFRACTION	39	{ H\|446 - H\|467 }
40	X-RAY DIFFRACTION	40	{ H\|468 - H\|482 }
41	X-RAY DIFFRACTION	41	{ H\|483 - H\|518 }
42	X-RAY DIFFRACTION	42	{ H\|519 - H\|556 }
43	X-RAY DIFFRACTION	43	{ H\|557 - H\|581 }
44	X-RAY DIFFRACTION	44	{ H\|582 - H\|607 }

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