PDB-6et9: Structure of the acetoacetyl-CoA-thiolase/HMG-CoA-synthase comple...

ID or keywords:

Entry

Database: PDB / ID: 6et9

Title

Structure of the acetoacetyl-CoA-thiolase/HMG-CoA-synthase complex from Methanothermococcus thermolithotrophicus at 2.75 A

Components

Acetyl-CoA acetyltransferase thiolase
HydroxyMethylGlutaryl-CoA synthase
Pfam DUF35

Keywords

TRANSFERASE / Isoprenoid synthesis / enzymatic channeling / mevalonate production /

archaea / lipid biosynthesis / multi-enzymatic complex /

scaffold protein / DUF35 family

Function / homology

Function and homology information

acetyl-CoA C-acetyltransferase /

acetyl-CoA C-acetyltransferase activity /

acyltransferase activity
Similarity search - Function

Biological species

Methanothermococcus thermolithotrophicus (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.75 Å

Authors

Engilberge, S. / Voegeli, B. / Girard, E. / Riobe, F. / Maury, O. / Erb, T.J. / Shima, S. / Wagner, T.

Citation

Journal: Proc. Natl. Acad. Sci. U.S.A. / Year: 2018
Title: Archaeal acetoacetyl-CoA thiolase/HMG-CoA synthase complex channels the intermediate via a fused CoA-binding site.
Authors: Vogeli, B. / Engilberge, S. / Girard, E. / Riobe, F. / Maury, O. / Erb, T.J. / Shima, S. / Wagner, T.

History

Deposition	Oct 25, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 14, 2018	Provider: repository / Type: Initial release
Revision 1.1	Mar 21, 2018	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.pdbx_database_id_PubMed ..._citation.journal_abbrev / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2	Apr 11, 2018	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	May 8, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/et/6et9 ftp://data.pdbj.org/pub/pdb/validation_reports/et/6et9	HTTPS FTP

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Related structure data

Related structure data	6esqC C: citing same article (ref.)
Similar structure data	6esq-d 5mg5-2 5m3k-1 5mg5-1 6941 5dlq-d 7351 20953 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	#216 - Dec 2017 Biodegradable Plastic similarity (7) #90 - Jun 2007 Fatty Acid Synthase similarity (1)

Deposited unit

A: Acetyl-CoA acetyltransferase thiolase

B: Acetyl-CoA acetyltransferase thiolase

C: Acetyl-CoA acetyltransferase thiolase

D: Acetyl-CoA acetyltransferase thiolase

E: Pfam DUF35

F: Pfam DUF35

G: Pfam DUF35

H: Pfam DUF35

I: HydroxyMethylGlutaryl-CoA synthase

J: HydroxyMethylGlutaryl-CoA synthase

K: HydroxyMethylGlutaryl-CoA synthase

L: HydroxyMethylGlutaryl-CoA synthase

hetero molecules

380 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	106.617, 144.014, 230.585
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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Protein , 3 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Acetyl-CoA acetyltransferase thiolase Mass: 41943.410 Da / Num. of mol.: 4 / Source method: isolated from a natural source Details: The side chain of Phe57 from chain A, B, C and D has been omitted in the model. The catalytic cysteine 85 is partially acetylated. Source: (natural) Methanothermococcus thermolithotrophicus (archaea) Cell line: / / Organ: / / Variant: wild-type / Strain: DSM 2095, strain SN-1 / Tissue: / References: UniProt: A0A384E138*PLUS, acetyl-CoA C-acetyltransferase
#2: Protein	Pfam DUF35 Mass: 14910.377 Da / Num. of mol.: 4 / Source method: isolated from a natural source Source: (natural) Methanothermococcus thermolithotrophicus (archaea) Cell line: / / Organ: / / Variant: / / Strain: DSM 2095, strain SN-1 / Tissue: / / References: UniProt: A0A384E139*PLUS
#3: Protein	HydroxyMethylGlutaryl-CoA synthase / Mass: 37520.570 Da / Num. of mol.: 4 / Source method: isolated from a natural source Details: The catalytic cysteine 114 is partially acetylated. Source: (natural) Methanothermococcus thermolithotrophicus (archaea) Cell line: / / Organ: / / Variant: / / Strain: DSM 2095, strain SN-1 / Tissue: / References: UniProt: A0A384E143*PLUS, hydroxymethylglutaryl-CoA synthase

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Non-polymers , 8 types, 507 molecules

#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris Mass: 122.143 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#6: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#7: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cl
#8: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#9: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Formula: C₃H₈O₃
#10: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#11: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 468 / 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: 2.3 Å³/Da / Density % sol: 46.53 % Description: Transparent square crystal of about 100 micron cube.
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Crystallization was done under air using the sitting drop method (in a 24-well junior clover plate from Jena Bioscience). The crystallization reservoir contained 100 mM Tris/HCl pH 8.0, 25- ...Details: Crystallization was done under air using the sitting drop method (in a 24-well junior clover plate from Jena Bioscience). The crystallization reservoir contained 100 mM Tris/HCl pH 8.0, 25-28% v/v pentaerythritol ethoxylate (15/4 EO/OH, average Molecular weight, about 797 Da) and 50 mM MgCl2. Crystallization drop contained 1 to 2 ul of the purified fraction containing Thiolase/HMGCS complex at 50-60 mg/ml (pure at 60%) with 10 mM Tb-Xo4 mixed with 1 ul of precipitant. PH range: 8.0 - 9.0

Crystal

Density Matthews: 2.3 Å³/Da / Density % sol: 46.53 %
Description: Transparent square crystal of about 100 micron cube.

Crystal grow

Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Crystallization was done under air using the sitting drop method (in a 24-well junior clover plate from Jena Bioscience). The crystallization reservoir contained 100 mM Tris/HCl pH 8.0, 25- ...
PH range: 8.0 - 9.0

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 1.38546 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 27, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.38546 Å / Relative weight: 1
Reflection	Resolution: 2.75→48.9 Å / Num. obs: 92965 / % possible obs: 100 % / Redundancy: 13.4 % / B_iso Wilson estimate: 56.34 Å² / CC_1/2: 0.993 / R_merge(I) obs: 0.279 / R_pim(I) all: 0.079 / Net I/σ(I): 8.6
Reflection shell	Resolution: 2.75→2.9 Å / Redundancy: 13.3 % / R_merge(I) obs: 1.249 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 13426 / CC_1/2: 0.324 / R_pim(I) all: 0.354 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
XDS		data reduction
SCALA	3.3.22	data scaling
PHASER		phasing

Refinement

Resolution: 2.75→48.387 Å / SU ML: 0.34 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 20.98
Details: Four molecules of Tb-Xo4 are present at low occupancy and might be replaced by Tris buffer molecule from the crystallization solution. That is why only Tris molecules have been modeled.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2247	4636	4.99 %	RANDOM
R_work	0.1903	-	-	-
obs	0.1919	92874	99.98 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 52.62 Å²

Refinement step

Cycle: LAST / Resolution: 2.75→48.387 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26314	0	146	468	26928

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	26932
X-RAY DIFFRACTION	f_angle_d	0.825	36413
X-RAY DIFFRACTION	f_dihedral_angle_d	14.618	16073
X-RAY DIFFRACTION	f_chiral_restr	0.052	4043
X-RAY DIFFRACTION	f_plane_restr	0.005	4684

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 (%)
2.75-2.7812	0.3389	146	0.3211	2941	X-RAY DIFFRACTION	100
2.7812-2.814	0.3484	162	0.3146	2889	X-RAY DIFFRACTION	100
2.814-2.8483	0.3263	141	0.3035	2899	X-RAY DIFFRACTION	100
2.8483-2.8843	0.3384	169	0.2964	2933	X-RAY DIFFRACTION	100
2.8843-2.9223	0.3397	152	0.2883	2885	X-RAY DIFFRACTION	100
2.9223-2.9623	0.3011	141	0.2772	2923	X-RAY DIFFRACTION	100
2.9623-3.0046	0.3082	156	0.2593	2882	X-RAY DIFFRACTION	100
3.0046-3.0495	0.2942	151	0.262	2938	X-RAY DIFFRACTION	100
3.0495-3.0971	0.2796	149	0.2503	2889	X-RAY DIFFRACTION	100
3.0971-3.1479	0.3181	148	0.2523	2941	X-RAY DIFFRACTION	100
3.1479-3.2021	0.265	155	0.2386	2931	X-RAY DIFFRACTION	100
3.2021-3.2604	0.2518	154	0.2329	2897	X-RAY DIFFRACTION	100
3.2604-3.323	0.2421	160	0.2193	2913	X-RAY DIFFRACTION	100
3.323-3.3909	0.2502	163	0.2168	2903	X-RAY DIFFRACTION	100
3.3909-3.4646	0.2294	162	0.2042	2903	X-RAY DIFFRACTION	100
3.4646-3.5451	0.2322	171	0.202	2892	X-RAY DIFFRACTION	100
3.5451-3.6338	0.2279	164	0.186	2916	X-RAY DIFFRACTION	100
3.6338-3.732	0.2073	153	0.1772	2958	X-RAY DIFFRACTION	100
3.732-3.8418	0.202	177	0.1702	2909	X-RAY DIFFRACTION	100
3.8418-3.9657	0.2038	163	0.1607	2914	X-RAY DIFFRACTION	100
3.9657-4.1074	0.1723	154	0.1485	2956	X-RAY DIFFRACTION	100
4.1074-4.2717	0.1588	157	0.1391	2937	X-RAY DIFFRACTION	100
4.2717-4.466	0.1607	146	0.1328	2953	X-RAY DIFFRACTION	100
4.466-4.7013	0.1556	161	0.1314	2942	X-RAY DIFFRACTION	100
4.7013-4.9956	0.177	153	0.1327	2972	X-RAY DIFFRACTION	100
4.9956-5.3808	0.2058	115	0.1492	3002	X-RAY DIFFRACTION	100
5.3808-5.9214	0.2153	168	0.1607	2984	X-RAY DIFFRACTION	100
5.9214-6.7763	0.2134	146	0.1747	3006	X-RAY DIFFRACTION	100
6.7763-8.5298	0.1864	150	0.158	3059	X-RAY DIFFRACTION	100
8.5298-48.394	0.2366	149	0.2075	3171	X-RAY DIFFRACTION	100

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	1.5628	0.8691	-1.0002	1.6494	-1.8708	2.0903	0.3812	-0.1304	-0.1835	0.5174	-0.3548	-0.3126	-1.3585	1.1707	-0.046	0.9387	0.0161	0.0885	1.0411	-0.0995	0.5523	94.1915	24.9915	13.6792
2	2.2831	0.7248	-0.9896	1.7836	0.1716	2.5123	0.191	-0.0243	-0.0738	0.1402	0.0683	-0.3341	0.1108	0.496	-0.3232	0.6579	-0.01	0.2294	0.7781	-0.0526	0.6242	87.867	34.9303	13.4472
3	2.4627	1.4175	-1.4096	0.2878	-0.7648	1.1983	0.4289	-0.2382	0.2921	0.068	0.0141	0.0013	-0.0096	0.8316	-0.2549	0.6509	0.0542	0.1801	0.6496	-0.1136	0.5326	78.0058	26.0537	16.685
4	1.8419	0.2738	-0.7207	0.8203	-0.3309	2.6267	-0.1233	-0.0439	-0.5488	-0.2008	0.0768	-0.4841	0.5054	0.6285	0.1088	0.7109	0.2087	0.0986	0.6575	-0.1215	0.6458	82.9054	9.0481	17.5285
5	2.4402	0.7901	-1.5321	1.7098	-0.2453	1.8897	-0.1462	0.488	-0.5824	-0.3082	0.0146	-0.092	0.6647	0.2745	0.0268	0.792	0.1044	0.0873	0.736	-0.166	0.4773	76.5653	8.3747	8.2158
6	1.1576	0.2951	-0.5099	2.0385	-0.4466	1.7744	-0.0641	0.6041	-0.4343	-0.3163	0.1038	-0.4857	0.5297	0.5869	0.0298	0.7444	0.1878	0.1995	0.9415	-0.1622	0.582	87.9769	13.37	5.524
7	1.3816	0.2448	1.3105	2.1453	-0.2178	2.0244	0.0891	0.205	-0.1769	-0.2223	-0.0362	-0.1616	0.1143	0.235	-0.0881	0.4389	0.0418	-0.0378	0.4074	0.0363	0.3531	76.6931	36.6649	104.8945
8	1.388	-1.0648	2.0687	0.7703	-1.3978	2.3374	0.4629	0.3166	-0.6109	-0.272	-0.2503	-0.0545	0.9915	0.4731	-0.0858	0.773	0.0602	-0.1255	0.4199	-0.0396	0.4647	66.5261	45.9324	84.3118
9	1.8393	-0.963	0.9494	1.0189	-1.3322	2.0981	-0.3542	0.0305	0.551	0.2468	-0.0496	-0.2311	-0.6087	0.4001	0.383	0.6172	-0.0871	-0.1218	0.4816	0.0738	0.4459	70.7618	65.3459	93.05
10	2.1474	-1.4992	1.1202	2.2447	-1.5344	2.8079	-0.0887	0.6862	0.5105	-0.0107	-0.4648	-0.5798	-0.5073	1.0559	0.5279	0.6584	-0.1578	-0.1356	0.7567	0.2091	0.6384	81.4537	62.1233	89.7134
11	1.9457	-1.0816	0.7714	2.2016	-0.4578	0.6849	0.0253	-0.0649	-0.1458	0.0008	0.1111	0.1289	-0.0323	0.0653	0.0988	0.382	-0.0966	-0.0871	0.4176	0.0314	0.3817	79.4334	45.7588	111.0021
12	2.3548	-0.1755	1.5443	1.989	-0.6837	3.0641	-0.1707	-0.2694	0.4042	0.1748	0.0463	0.0771	-0.6171	-0.0796	0.1576	0.5137	0.0538	-0.0206	0.3912	-0.0198	0.3617	64.8999	59.4199	105.3215
13	3.2463	-0.2396	1.3351	5.0721	1.5251	5.437	-0.6207	-0.5834	0.7818	0.2224	0.3269	0.1581	-1.1766	0.1524	0.4263	0.7988	0.0767	-0.1698	0.5984	0.0361	0.501	76.5266	63.9979	106.6081
14	2.4226	-0.5939	1.2781	2.2223	-1.3511	2.3079	-0.1839	-0.0727	0.4253	0.2827	-0.0617	-0.1196	-0.3224	0.1643	0.2027	0.4632	-0.0027	-0.0632	0.3909	0.0283	0.3072	76.9918	53.3802	110.7237
15	1.5324	0.1499	1.0785	2.7682	2.0499	3.601	-0.0771	0.2433	-0.3143	0.0325	-0.6438	0.5367	0.4535	-1.354	0.2163	0.7171	-0.161	0.1111	0.908	-0.122	0.3897	61.4616	40.4867	8.677
16	2.0041	0.1637	-0.6446	2.7522	0.4721	2.694	-0.0396	0.0328	-0.0463	-0.2247	0.043	-0.093	-0.2479	-0.2278	0.1318	0.594	-0.0167	0.0314	0.611	0.0012	0.4136	67.5251	30.6731	10.7635
17	1.1622	0.4476	0.2891	1.6971	1.4287	2.8327	0.0262	-0.0118	0.1246	-0.3111	-0.1408	0.0672	-0.4339	-0.1125	0.0886	0.6195	-0.0473	0.0838	0.6508	0.0898	0.4349	73.016	50.8552	14.979
18	1.6719	0.4687	0.8589	1.3111	0.3861	2.9019	-0.0103	0.1813	0.1155	-0.6792	0.0993	-0.3088	-0.4744	0.5033	-0.0537	0.8193	-0.1704	0.2371	0.8439	0.043	0.5039	83.5388	51.8308	5.9783
19	1.0347	0.1612	-1.319	5.587	-1.1896	1.8963	-0.2677	0.5496	0.628	-0.4986	0.2149	-0.6966	-1.0989	0.119	0.1343	1.1626	-0.0736	0.1277	0.8006	0.1521	0.5848	77.591	64.3557	7.3158
20	1.7792	-0.2432	-0.6537	1.9237	0.7392	2.4663	0.0303	0.3055	0.3314	-0.7871	-0.0907	-0.1131	-0.7844	-0.2425	0.1676	0.8756	-0.0012	0.0393	0.6985	0.0784	0.3664	69.4533	51.7512	3.3483
21	2.6087	0.2381	0.0111	2.196	-0.5916	0.7825	0.1144	0.2656	0.1331	-0.3082	-0.0479	-0.0484	-0.0226	-0.2081	0	0.4695	0.0716	0.0161	0.3659	0.0399	0.3282	53.2601	35.7471	101.7379
22	2.0132	-1.2908	-1.0889	1.0933	0.4115	0.4525	0.9493	0.6256	0.8163	-0.1288	-0.6887	-0.1872	-0.3928	0.0318	-0.0007	0.7371	0.1688	0.1727	0.6697	0.1888	0.6091	68.4703	24.9593	85.5499
23	2.1829	-0.8069	-0.3921	1.304	-0.1606	2.1762	-0.0879	0.4131	-0.3487	0.02	-0.0109	0.1293	0.3676	-0.1294	0.0334	0.528	-0.0118	-0.0217	0.4689	-0.0031	0.3934	57.7705	7.4179	91.7634
24	2.1879	-0.5444	-0.4776	1.7306	0.2204	1.4964	0.082	-0.1164	-0.0571	-0.0192	-0.0722	-0.0607	-0.0575	0.1224	0.03	0.4096	0.0122	0.0028	0.3343	0.0935	0.2786	58.0727	23.4855	106.3054
25	3.0498	0.5655	-0.6251	2.1806	0.4769	2.6569	-0.0105	-0.1411	-0.2561	0.1632	-0.0056	-0.3679	0.3669	0.0005	0.0124	0.4781	0.0359	-0.0449	0.3941	0.0667	0.3666	61.3863	15.1306	111.1502
26	2.8776	-0.6852	-0.6692	2.0464	0.2261	2.4374	-0.0906	-0.0961	-0.5632	0.1939	-0.0625	0.1193	0.5237	-0.3798	0.0339	0.5528	-0.035	-0.0012	0.4239	0.0958	0.458	56.2096	6.4185	104.1733
27	2.0713	-0.005	-0.5927	1.6775	0.7485	1.4797	0.033	-0.0914	-0.3035	0.2778	-0.1116	-0.0733	0.0734	-0.3247	0.0452	0.3691	-0.0103	0.001	0.4056	0.0698	0.242	51.2409	19.835	107.9308
28	0.2778	-0.5204	-0.4641	1.0808	1.1431	4.4403	-0.2291	-0.2166	0.0354	0.6669	0.4658	-0.4409	-0.9275	0.5606	-0.0427	0.874	0.1327	-0.0807	1.0152	0.0865	0.7444	91.2254	23.3478	94.4415
29	2.1105	0.4292	-0.2128	1.5858	0.5215	3.4548	-0.0485	0.2562	0.0021	-0.0903	0.0596	0.0567	0.1657	0.1943	-0.0262	0.4309	0.1535	0.0457	0.6888	0.098	0.406	79.5405	12.8283	80.4279
30	0.6707	-0.0846	-0.6022	3.1573	1.0554	6.053	0.1272	0.4106	0.0486	-0.811	-0.0368	0.1858	-1.4086	0.0888	0.0546	0.7179	0.0282	-0.0673	0.6472	-0.0052	0.4955	50.7253	27.152	23.0341
31	1.8594	-0.2621	-0.0546	2.0702	0.1739	3.3388	0.0358	0.5584	0.3171	-0.7165	-0.0524	0.4494	-0.2992	-0.1748	0.0269	0.6797	-0.0379	-0.0736	0.4675	-0.0893	0.6133	51.4633	20.0079	17.9422
32	1.859	-0.2926	0.1447	2.1116	0.048	3.6632	0.0313	-0.276	-0.1389	0.165	-0.0481	-0.1417	0.2072	0.2301	-0.0003	0.5413	0.0176	0.0041	0.4033	-0.0446	0.3852	60.669	11.7892	32.818
33	2.3953	0.5135	0.9439	6.1191	2.2642	4.8575	0.1808	-0.2633	-0.3454	0.2369	-0.1395	-0.595	0.2864	0.049	-0.0458	0.3851	0.0024	0.0286	0.4843	0.0171	0.3548	56.235	20.9291	37.3977
34	0.7709	-0.4064	0.7874	6.121	-2.6105	4.5878	0.3172	-0.9141	-0.1761	0.2792	-0.3304	-0.3616	2.2901	0.1846	-0.0253	1.0016	-0.0006	0.0544	0.8044	0.0382	0.441	48.3942	41.752	77.7393
35	2.3884	1.8285	-1.7878	2.1895	-2.9069	4.2802	1.0267	-0.5804	0.4879	0.6009	0.4558	-0.0619	-0.338	-1.1104	-0.1515	0.835	0.1294	0.0676	0.6765	0.0201	0.4267	39.0909	51.1456	85.5667
36	0.2342	-0.4491	-0.0586	1.4893	-2.0671	3.6762	0.0197	-0.3343	-0.3224	0.3683	0.5076	0.8687	0.6256	-0.4071	-0.0443	0.7776	0.1642	0.0838	0.6334	0.1184	0.6886	39.5116	50.0565	91.6032
37	1.7731	0.0307	-0.6183	1.9644	0.3336	3.778	-0.0422	-0	0.4814	0.6752	-0.3008	-0.902	-1.1813	0.1077	-0.5841	0.817	0.1978	0.0283	0.3306	-0.1731	-0.0553	56.2874	63.8184	81.5366
38	2.2684	0.9287	1.6656	3.5919	1.7214	7.5147	-0.5611	0.1279	-0.3057	-0.548	-0.4453	-0.8225	0.6441	0.608	0.0409	0.605	0.1363	0.1048	0.7888	0.0374	0.8114	68.6875	53.5221	72.5111
39	1.9601	-1.0521	0.127	1.9929	0.6857	3.181	0.0013	0.6404	0.5096	-0.105	0.0651	-0.042	-0.2774	-0.1021	-0.0097	0.4839	0.069	-0.0632	0.4056	0.0258	0.2743	55.0025	62.3727	78.9813
40	2.0838	-1.128	-0.6977	6.1131	1.6982	3.3363	0.0442	0.2862	-0.083	0.418	0.071	-0.4578	0.1359	0.2886	0.0043	0.4019	0.0829	-0.0619	0.5026	-0.0724	0.3057	54.5244	51.338	71.2512
41	0.1222	-0.3363	0.1652	2.1791	0.5966	3.026	0.1403	0.5179	-0.4177	-1.0099	-0.8067	-0.5674	1.1372	0.5859	0.1352	0.8788	0.0693	0.2429	1.1529	0.039	0.6436	98.3583	37.6032	33.1579
42	1.9559	1.1585	-0.4072	2.6089	-0.7074	3.7391	0.0656	0.8529	-0.6464	-0.4372	0.3037	-1.5385	0.3915	0.8081	0.1404	1.0607	-0.1336	0.2976	1.548	-0.0955	0.9931	104.6128	41.1517	18.2537
43	2.2271	-0.7542	0.2716	2.572	-1.1644	3.0123	0.2205	-0.2203	-0.4084	-0.6084	-0.0395	-0.5802	-0.2034	1.005	0.0856	0.6826	-0.0705	0.2367	1.0029	0.0916	0.8051	100.2721	50.4827	29.2426
44	0.382	-0.3762	1.1713	1.7827	-2.2719	4.7622	-0.0574	0.1582	0.1596	0.2398	-0.4725	1.14	-0.039	-0.1432	-0.2415	0.596	0.173	0.1478	1.0439	0.1123	0.6541	78.0899	51.7602	39.9765
45	2.1753	0.4988	-0.4968	0.8505	-0.5107	2.0156	-0.2884	0.3501	0.0852	0.6574	0.1838	0.6116	-0.8187	0.8131	-0.7802	0.4588	-0.082	0.6285	1.1598	0.3062	-0.4875	91.9448	54.9435	31.4012
46	9.0082	1.0544	-3.4956	2.9392	-1.0354	4.6822	-0.2951	-0.3639	-0.0721	-0.0066	-0.0319	-0.4646	0.1456	0.4926	0.0403	0.4525	-0.1497	0.1074	0.9492	0.1567	0.4831	98.2177	51.711	29.3497
47	2.1338	1.0626	-0.1734	3.7421	-3.3243	3.4454	-0.0667	-0.3544	1.1515	0.2008	-0.1722	0.3606	-1.0768	0.0979	-0.1174	0.9258	-0.0775	0.1198	0.9312	0.1137	0.7465	90.8075	62.8851	37.1442
48	3.1271	2.3843	-1.1127	6.4217	-2.785	5.7129	0.3425	0.3144	-0.4022	0.8872	-0.2022	-0.6526	0.1046	0.5135	0.0604	0.5234	0.1071	0.0962	0.97	0.1276	0.4315	93.036	48.476	41.1627
49	2.9174	1.3362	-1.0735	5.1277	-1.6404	4.2657	0.0213	0.0662	0.2412	0.3099	0.3359	0.4902	-0.2508	0.2811	-0.0532	0.3874	0.0078	0.0417	1.0229	0.0493	0.472	90.2929	45.5199	41.4864
50	2.9196	-0.0471	-0.7398	0.5611	-0.087	1.0464	0.0327	0.1873	0.3926	-0.0642	0.0043	0.0535	-0.3095	0.0465	0.0481	0.4097	0.0189	-0.043	0.3298	0.0029	0.3656	54.3458	58.2026	53.6089
51	2.5582	0.1843	1.3171	2.2478	-0.1863	1.9981	-0.1081	-0.3427	-0.105	0.1014	0.0544	0.0502	0.0254	-0.1543	-0.0134	0.33	0.0227	-0.0092	0.3597	-0.012	0.313	41.2348	42.8258	58.5919
52	3.8129	0.9361	-0.6435	1.109	-0.4533	1.3832	-0.7315	0.0749	0.2327	-0.2927	0.4149	0.0748	0.1396	-0.0495	0.0087	0.4221	0.0445	-0.0194	0.4274	0.0414	0.2379	49.8704	48.8968	52.3855
53	7.5601	0.3757	-0.1055	2.7226	-0.3752	2.6331	-0.0484	-0.0363	-0.3346	0.4645	0.088	0.4532	-0.2571	-0.6361	0.0509	0.5074	0.1288	0.0012	0.4357	0.0634	0.369	31.6052	53.2345	55.4189
54	1.8783	0.2587	-0.267	1.8663	0.1629	1.7831	-0.0817	0.3574	-0.0629	0.0387	-0.0685	-0.1655	0.1673	0.3001	-0.0024	0.4836	-0.0396	0.0062	0.4466	0.0104	0.3469	47.0133	41.9266	41.8296
55	2.8379	0.6231	0.6298	1.8154	0.2865	2.0962	0.1459	0.3082	-0.2156	-0.33	-0.0735	-0.0141	0.0185	0.1178	0.021	0.5593	0.0093	-0.0519	0.468	0.0547	0.4454	45.995	50.6378	36.3182
56	4.2424	-0.2266	2.8383	3.6564	-0.923	3.5352	0.2247	0.5667	0.3345	-0.1691	-0.1837	0.1667	-0.0093	-0.119	0.073	0.619	-0.0519	-0.0184	0.5383	0.0783	0.3376	45.9951	61.02	34.4087
57	2.4675	0.3529	0.9952	0.6964	-0.0484	2.4176	-0.2469	0.0323	0.5091	-0.1438	0.0186	0.0556	-0.3289	-0.0954	0.0711	0.4503	0.0322	0.0001	0.3575	0.0091	0.3869	42.3464	56.8672	45.3169
58	4.4478	-0.0869	0.6378	1.8621	0.2717	1.8327	-0.1517	-0.3149	0.5247	-0.0236	0.0127	0.096	-0.2922	-0.1661	0.0835	0.4063	0.0393	0.0196	0.404	-0.0103	0.2773	52.3727	60.6917	57.4223
59	2.5795	0.7634	0.7013	1.7645	0.3178	1.155	0.0292	-0.2049	-0.1507	0.0208	-0.1259	-0.1834	0.1681	0.3372	0.0608	0.3677	0.1684	0.0675	0.7945	0.0724	0.3998	95.3426	17.9626	63.2547
60	2.6982	-0.2086	-0.2182	1.3595	-1.4695	1.5458	0.0609	0.3374	0.0978	-0.3744	-0.0799	0.0431	0.2623	0.1968	0.1072	0.5708	0.1999	0.0884	1.0085	-0.0582	0.5953	100.4345	19.8085	46.6371
61	3.019	0.3014	-0.8044	0.9622	0.1436	1.1095	-0.1211	-0.0751	-0.5863	-0.1562	-0.0004	-0.2902	0.2754	0.42	0.0675	0.4667	0.2356	0.0455	0.7882	0.0378	0.5653	97.1705	9.3747	56.8602
62	2.575	-0.5591	1.4483	1.1303	-1.0258	2.7373	0.0729	-0.0107	-0.4703	-0.0892	0.0056	0.1597	0.4432	0.0818	-0.0341	0.4095	0.0099	0.0324	0.3198	-0.0308	0.3636	49.5496	14.8632	53.9728
63	1.1091	-0.6452	-0.2924	2.3045	-0.6508	1.747	0.0377	0.2414	0.0209	-0.175	-0.0339	0.1446	-0.0248	-0.1508	0.0101	0.3261	-0.0453	0.021	0.399	-0.011	0.2948	41.3756	29.291	48.114
64	1.5055	0.4622	0.569	1.5833	0.3036	1.6251	0.3573	-0.3244	-0.3438	0.1552	-0.0049	-0.2823	-0.1405	0.1862	0.0119	0.3998	0.0696	0.0139	0.5774	-0.0722	0.4674	42.8354	32.6587	63.7287
65	3.2724	-0.9062	0.1363	2.4794	-0.5701	1.5775	-0.0926	-0.627	0.1783	0.3447	0.0044	0.0401	-0.0029	0.0402	-0.0215	0.4489	-0.0217	0.0949	0.6511	0.0507	0.395	38.4151	24.5356	68.4563
66	5.6536	-0.2241	-2.3027	3.5817	-0.5902	2.5314	0.1567	-1.0403	-0.7813	0.3291	-0.006	0.0884	-0.1684	-0.7742	-0.0678	0.441	-0.0963	0.0285	0.5295	0.1386	0.5386	35.7247	14.4579	69.8978
67	2.678	-0.3905	0.2189	2.0855	-1.0578	3.5845	-0.0833	-0.2235	-0.4087	0.2296	0.0356	0.3752	0.2073	-0.3524	-0.0252	0.3261	-0.0776	0.0121	0.4341	0.0073	0.354	36.3091	18.9627	58.5806
68	4.5052	-0.2939	0.8096	1.0756	0.1443	2.1394	-0.121	0.0323	-0.5303	-0.1948	0.108	0.216	0.3801	-0.1101	-0.0325	0.5235	-0.0162	-0.0176	0.344	-0.0225	0.3603	48.3566	12.7265	49.6544
69	2.6589	-0.9381	0.0875	1.7954	-0.2759	1.3981	0.0567	0.2573	0.4703	-0.031	-0.1257	-0.3286	-0.2018	0.3744	0.1375	0.375	-0.0911	0.0586	0.6614	0.0439	0.4451	93.3241	53.8727	58.7953
70	2.9296	-0.5758	-0.3548	3.6651	0.8062	1.8889	0.1104	0.5065	-0.0428	-0.8998	-0.3763	0.2543	0.3123	1.0719	-0.0023	0.2433	0.137	0.1772	1.2161	0.0971	0.3605	100.8481	36.8277	50.5253
71	1.793	-1.4744	0.7944	2.3998	-0.1814	0.3981	-0.0283	0.3688	-0.042	-0.0166	-0.1561	-0.1624	-0.029	0.4643	0.0436	0.3319	-0.0164	0.0338	0.8854	0.0553	0.4223	100.9725	39.7871	59.2652
72	2.3426	0.215	0.5789	2.8496	0.219	1.3905	-0.0389	0.3124	0.4049	0.0073	0.0653	-0.7773	0.5269	0.9967	0.0646	0.3961	0.0039	-0.095	1.3444	0.1717	0.8823	116.1741	41.293	64.9103
73	3.1113	-0.1959	1.43	1.6011	-1.0555	1.1122	-0.0242	-0.7949	0.4292	-0.0613	-0.1325	0.406	-0.9781	-0.32	0.0483	0.7832	-0.0702	0.0222	1.0748	-0.0398	0.6906	85.8176	38.7177	72.7492
74	1.2911	-0.6193	0.312	2.722	0.1259	2.5176	0.2641	-0.4338	0.1288	0.0815	-0.5542	-0.2879	-0.0224	0.2314	0.1113	0.4794	-0.027	-0.145	1.1581	0.0287	0.5767	105.3546	41.9571	79.6689
75	4.9658	-1.5478	0.8504	2.5849	-1.1375	2.6321	-0.4511	-0.7298	0.6182	0.255	0.227	-0.6543	-0.3518	0.5057	0.227	0.4928	-0.0725	-0.0552	1.0376	-0.095	0.6732	107.8654	51.135	74.9153
76	3.836	-0.3938	3.0153	2.9779	0.1787	2.7734	-0.1349	-0.9787	0.7652	0.4871	-0.1725	0.0467	-0.2915	-0.0181	0.1949	0.6407	-0.1534	-0.0489	0.9213	-0.1248	0.7204	102.2019	55.4722	77.9156
77	3.0211	-0.5777	0.0897	2.0101	-0.0233	1.3121	0.0558	-0.2623	0.3416	0.1837	-0.3087	-0.4093	-0.2608	0.4312	0.1481	0.3343	-0.1036	0.0115	0.9034	0.0408	0.5824	104.7533	50.174	67.1942
78	4.7021	-0.8539	0.4692	1.3199	0.205	1.8927	0.2345	0.5818	0.3776	0.0221	-0.4	-0.5173	-0.1559	0.5896	0.1518	0.4376	-0.0836	0.0434	0.6984	0.1953	0.5524	95.8124	55.7722	54.8171

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 37 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 38 through 83 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 84 through 140 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 141 through 234 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 235 through 337 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 338 through 392 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 1 through 113 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 114 through 140 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 141 through 176 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 177 through 202 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 203 through 234 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 235 through 313 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 314 through 337 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 338 through 392 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 1 through 37 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 38 through 83 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 84 through 234 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 235 through 288 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 289 through 329 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 330 through 392 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 1 through 113 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 114 through 140 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 141 through 202 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 203 through 257 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 258 through 288 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 289 through 334 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 335 through 392 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 2 through 50 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 51 through 129 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 2 through 30 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 31 through 60 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 61 through 101 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 102 through 129 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 2 through 14 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 15 through 20 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 21 through 50 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 51 through 60 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 61 through 72 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 73 through 101 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 102 through 129 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 2 through 20 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 21 through 40 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 41 through 60 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 61 through 72 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 73 through 80 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 81 through 89 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 90 through 101 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 102 through 112 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 113 through 129 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 3 through 67 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 68 through 129 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 130 through 157 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 158 through 173 )
54	X-RAY DIFFRACTION	54	chain 'I' and (resid 174 through 194 )
55	X-RAY DIFFRACTION	55	chain 'I' and (resid 195 through 241 )
56	X-RAY DIFFRACTION	56	chain 'I' and (resid 242 through 259 )
57	X-RAY DIFFRACTION	57	chain 'I' and (resid 260 through 311 )
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 312 through 349 )
59	X-RAY DIFFRACTION	59	chain 'J' and (resid 2 through 173 )
60	X-RAY DIFFRACTION	60	chain 'J' and (resid 174 through 241 )
61	X-RAY DIFFRACTION	61	chain 'J' and (resid 242 through 349 )
62	X-RAY DIFFRACTION	62	chain 'K' and (resid 3 through 67 )
63	X-RAY DIFFRACTION	63	chain 'K' and (resid 68 through 173 )
64	X-RAY DIFFRACTION	64	chain 'K' and (resid 174 through 194 )
65	X-RAY DIFFRACTION	65	chain 'K' and (resid 195 through 241 )
66	X-RAY DIFFRACTION	66	chain 'K' and (resid 242 through 259 )
67	X-RAY DIFFRACTION	67	chain 'K' and (resid 260 through 311 )
68	X-RAY DIFFRACTION	68	chain 'K' and (resid 312 through 349 )
69	X-RAY DIFFRACTION	69	chain 'L' and (resid 3 through 67 )
70	X-RAY DIFFRACTION	70	chain 'L' and (resid 68 through 99 )
71	X-RAY DIFFRACTION	71	chain 'L' and (resid 100 through 166 )
72	X-RAY DIFFRACTION	72	chain 'L' and (resid 167 through 182 )
73	X-RAY DIFFRACTION	73	chain 'L' and (resid 183 through 209 )
74	X-RAY DIFFRACTION	74	chain 'L' and (resid 210 through 225 )
75	X-RAY DIFFRACTION	75	chain 'L' and (resid 226 through 241 )
76	X-RAY DIFFRACTION	76	chain 'L' and (resid 242 through 259 )
77	X-RAY DIFFRACTION	77	chain 'L' and (resid 260 through 311 )
78	X-RAY DIFFRACTION	78	chain 'L' and (resid 312 through 349 )

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