PDB-2qq2: Crystal structure of C-terminal domain of Human acyl-CoA thioeste...

ID or keywords:

Entry

Database: PDB / ID: 2qq2

Title

Crystal structure of C-terminal domain of Human acyl-CoA thioesterase 7

Components

Cytosolic acyl coenzyme A thioester hydrolase

Keywords

HYDROLASE / Acot7 / C-terminal domain / thioesterase / Structural Genomics / Structural Genomics Consortium / SGC / Mitochondrion / Serine esterase

Function / homology

Function and homology information

long-chain fatty-acyl-CoA catabolic process / medium-chain fatty acid biosynthetic process / palmitic acid biosynthetic process / long-chain fatty acyl-CoA binding / long-chain fatty acyl-CoA hydrolase activity / palmitoyl-CoA hydrolase / medium-chain fatty-acyl-CoA catabolic process / acyl-CoA metabolic process / fatty-acyl-CoA binding / Mitochondrial Fatty Acid Beta-Oxidation ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Busam, R. / Lehtio, L. / Arrowsmith, C.H. / Berglund, H. / Collins, R. / Dahlgren, L.G. / Herman, M.D. / Edwards, A. / Flodin, S. / Flores, A. ...

Citation

Journal: To be Published
Title: Human acyl-CoA thioesterase 7.
Authors: Busam, R. / Lehtio, L. / Arrowsmith, C.H. / Berglund, H. / Collins, R. / Dahlgren, L.G. / Herman, M.D. / Edwards, A. / Flodin, S. / Flores, A. / Greslund, S. / Hammarstrom, M. / Hallberg, B. ...

History

Deposition	Jul 26, 2007	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 14, 2007	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Aug 30, 2023	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 / struct_ncs_dom_lim / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_asym_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ref_seq_dif.details

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	2qq2.cif.gz	354.8 KB	Display	PDBx/mmCIF format
PDB format	pdb2qq2.ent.gz	288.1 KB	Display	PDB format
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Validation report

Summary document	2qq2_validation.pdf.gz	546.8 KB	Display	wwPDB validaton report
Full document	2qq2_full_validation.pdf.gz	579.4 KB	Display
Data in XML	2qq2_validation.xml.gz	63.4 KB	Display
Data in CIF	2qq2_validation.cif.gz	83.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qq/2qq2 ftp://data.pdbj.org/pub/pdb/validation_reports/qq/2qq2	HTTPS FTP

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Related structure data

Related structure data	1vpmS S: Starting model for refinement
Similar structure data	6vfy-d 4qed-2 1vpm-1 5k0l-d 3lf2-d 2ex2-1 1fiy-d 4ad9-1 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	#90 - Jun 2007 Fatty Acid Synthase similarity (1)

Deposited unit

A: Cytosolic acyl coenzyme A thioester hydrolase

B: Cytosolic acyl coenzyme A thioester hydrolase

C: Cytosolic acyl coenzyme A thioester hydrolase

D: Cytosolic acyl coenzyme A thioester hydrolase

E: Cytosolic acyl coenzyme A thioester hydrolase

F: Cytosolic acyl coenzyme A thioester hydrolase

G: Cytosolic acyl coenzyme A thioester hydrolase

H: Cytosolic acyl coenzyme A thioester hydrolase

I: Cytosolic acyl coenzyme A thioester hydrolase

J: Cytosolic acyl coenzyme A thioester hydrolase

K: Cytosolic acyl coenzyme A thioester hydrolase

L: Cytosolic acyl coenzyme A thioester hydrolase

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

1

A: Cytosolic acyl coenzyme A thioester hydrolase

B: Cytosolic acyl coenzyme A thioester hydrolase

C: Cytosolic acyl coenzyme A thioester hydrolase

D: Cytosolic acyl coenzyme A thioester hydrolase

E: Cytosolic acyl coenzyme A thioester hydrolase

K: Cytosolic acyl coenzyme A thioester hydrolase

defined by author&software
128 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Cytosolic acyl coenzyme A thioester hydrolase

G: Cytosolic acyl coenzyme A thioester hydrolase

H: Cytosolic acyl coenzyme A thioester hydrolase

I: Cytosolic acyl coenzyme A thioester hydrolase

J: Cytosolic acyl coenzyme A thioester hydrolase

L: Cytosolic acyl coenzyme A thioester hydrolase

defined by author&software
128 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	80.950, 81.600, 105.100
Angle α, β, γ (deg.)	79.61, 89.70, 74.12
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	THR	THR	ILE	ILE	2	A	A	212 - 274	37 - 99
2	1	1	THR	THR	ILE	ILE	2	B	B	212 - 274	37 - 99
3	1	1	THR	THR	ILE	ILE	2	C	C	212 - 274	37 - 99
4	1	1	THR	THR	ILE	ILE	2	D	D	212 - 274	37 - 99
5	1	1	THR	THR	ILE	ILE	2	E	E	212 - 274	37 - 99
6	1	1	THR	THR	ILE	ILE	2	F	F	212 - 274	37 - 99
7	1	1	THR	THR	ILE	ILE	2	G	G	212 - 274	37 - 99
8	1	1	THR	THR	ILE	ILE	2	H	H	212 - 274	37 - 99
9	1	1	THR	THR	ILE	ILE	2	I	I	212 - 274	37 - 99
10	1	1	THR	THR	ILE	ILE	2	J	J	212 - 274	37 - 99
11	1	1	THR	THR	ILE	ILE	2	K	K	212 - 274	37 - 99
12	1	1	THR	THR	ILE	ILE	2	L	L	212 - 274	37 - 99
13	2	1	LYS	LYS	VAL	VAL	3	A	A	276 - 323	101 - 148
14	2	1	LYS	LYS	VAL	VAL	3	B	B	276 - 323	101 - 148
15	2	1	LYS	LYS	VAL	VAL	3	C - D	C - D	276 - 323	101 - 148
16	2	1	LYS	LYS	VAL	VAL	3	D	D	276 - 323	101 - 148
17	2	1	LYS	LYS	VAL	VAL	3	E	E	276 - 323	101 - 148
18	2	1	LYS	LYS	VAL	VAL	3	F	F	276 - 323	101 - 148
19	2	1	LYS	LYS	VAL	VAL	3	G	G	276 - 323	101 - 148
20	2	1	LYS	LYS	VAL	VAL	3	H	H	276 - 323	101 - 148
21	2	1	LYS	LYS	VAL	VAL	3	I	I	276 - 323	101 - 148
22	2	1	LYS	LYS	VAL	VAL	3	J	J	276 - 323	101 - 148
23	2	1	LYS	LYS	VAL	VAL	3	K	K	276 - 323	101 - 148
24	2	1	LYS	LYS	VAL	VAL	3	L	L	276 - 323	101 - 148
25	3	1	LEU	LEU	HIS	HIS	2	A	A	332 - 365	157 - 190
26	3	1	LEU	LEU	GLN	GLN	2	B	B	332 - 363	157 - 188
27	3	1	LEU	LEU	HIS	HIS	2	C	C	332 - 365	157 - 190
28	3	1	LEU	LEU	ALA	ALA	2	D	D	332 - 360	157 - 185
29	3	1	LEU	LEU	ALA	ALA	2	E	E	332 - 360	157 - 185
30	3	1	LEU	LEU	ALA	ALA	2	F	F	332 - 360	157 - 185
31	3	1	LEU	LEU	ALA	ALA	2	G	G	332 - 360	157 - 185
32	3	1	LEU	LEU	GLN	GLN	2	H	H	332 - 363	157 - 188
33	3	1	LEU	LEU	LYS	LYS	2	I	I	332 - 361	157 - 186
34	3	1	LEU	LEU	ALA	ALA	2	J	J	332 - 360	157 - 185
35	3	1	LEU	LEU	GLN	GLN	2	K	K	332 - 363	157 - 188
36	3	1	LEU	LEU	HIS	HIS	2	L	L	332 - 365	157 - 190
1	1	2	PRO	PRO	ASN	ASN	2	A	A	208 - 211	33 - 36
2	1	2	PRO	PRO	ASN	ASN	2	B	B	208 - 211	33 - 36
3	1	2	PRO	PRO	ASN	ASN	2	C	C	208 - 211	33 - 36
4	1	2	PRO	PRO	ASN	ASN	2	D	D	208 - 211	33 - 36
5	1	2	PRO	PRO	ASN	ASN	2	H	H	208 - 211	33 - 36
6	1	2	PRO	PRO	ASN	ASN	2	I	I	208 - 211	33 - 36
7	1	2	PRO	PRO	ASN	ASN	2	L	L	208 - 211	33 - 36
1	1	3	ASN	ASN	ASN	ASN	2	E	E	207 - 211	32 - 36
2	1	3	GLU	GLU	ASN	ASN	2	F	F	209 - 211	34 - 36
3	1	3	PRO	PRO	ASN	ASN	2	G	G	208 - 211	33 - 36
4	1	3	PRO	PRO	ASN	ASN	2	K	K	208 - 211	33 - 36
1	1	4	SER	SER	SER	SER	2	A	A	324 - 331	149 - 156
2	1	4	SER	SER	SER	SER	2	B	B	324 - 331	149 - 156
3	1	4	SER	SER	SER	SER	2	C	C	324 - 331	149 - 156
4	1	4	SER	SER	SER	SER	2	D	D	324 - 331	149 - 156
5	1	4	SER	SER	SER	SER	2	E	E	324 - 331	149 - 156
6	1	4	SER	SER	SER	SER	2	G	G	324 - 331	149 - 156
7	1	4	SER	SER	SER	SER	2	H	H	324 - 331	149 - 156
8	1	4	SER	SER	SER	SER	2	I	I	324 - 331	149 - 156
9	1	4	SER	SER	SER	SER	2	J	J	324 - 331	149 - 156
10	1	4	SER	SER	SER	SER	2	K	K	324 - 331	149 - 156
11	1	4	SER	SER	SER	SER	2	L	L	324 - 331	149 - 156
12	1	4	SER	SER	SER	SER	2	F	F	324 - 331	149 - 156

NCS ensembles :

ID
1
2
3
4

Details

Two biological hexamers consist of chains A,B,C,D,E,K and F,G,H,I,J,L

#1: Protein	Cytosolic acyl coenzyme A thioester hydrolase / Long chain acyl-CoA thioester hydrolase / CTE-II / CTE-IIa / Brain acyl-CoA hydrolase / Acyl-CoA ...Long chain acyl-CoA thioester hydrolase / CTE-II / CTE-IIa / Brain acyl-CoA hydrolase / Acyl-CoA thioesterase 7 Mass: 21389.254 Da / Num. of mol.: 12 / Fragment: C-terminal domain: Residues 209-378 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ACOT7, BACH / Plasmid: pNIC-Bsa4 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O00154, palmitoyl-CoA hydrolase

#1: Protein

Cytosolic acyl coenzyme A thioester hydrolase / Long chain acyl-CoA thioester hydrolase / CTE-II / CTE-IIa / Brain acyl-CoA hydrolase / Acyl-CoA ...

Mass: 21389.254 Da / Num. of mol.: 12 / Fragment: C-terminal domain: Residues 209-378
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: ACOT7, BACH / Plasmid: pNIC-Bsa4 / Species (production host): Escherichia coli / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O00154, palmitoyl-CoA hydrolase

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.56 Å³/Da / Density % sol: 51.88 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 0.1M Bis-Tris, 0.2mM MgCl2, 20% PEG 3350, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-2 / Wavelength: 0.933 Å
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Jul 2, 2007 / Details: mirrors
Radiation	Monochromator: Diamond (111), Ge(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.933 Å / Relative weight: 1
Reflection	Resolution: 2.8→20 Å / Num. all: 59646 / Num. obs: 59646 / % possible obs: 95.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.8 % / B_iso Wilson estimate: 90 Å² / R_merge(I) obs: 0.091 / Net I/σ(I): 9.65
Reflection shell	Resolution: 2.8→2.9 Å / Redundancy: 3.9 % / R_merge(I) obs: 0.602 / Mean I/σ(I) obs: 2.43 / % possible all: 97.4

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Processing

Software

Name	Version	Classification
REFMAC	5.3.0032	refinement
ProDC		data collection
XDS		data reduction
XSCALE		data scaling
BALBES		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1VPM

1vpm

Resolution: 2.8→19.87 Å / Cor.coef. F_o:F_c: 0.942 / Cor.coef. F_o:F_c free: 0.925 / SU B: 37.88 / SU ML: 0.325 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 3.269 / ESU R Free: 0.344 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. LOOPS CONTAINING RESIDUES 306-309, 325-303 AND THE C-TERMINUS HAVE POOR DENSITY BUT EFFORT WAS MADE TO BUILD AS MUCH OF THOSE REGIONS AS ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23921	2984	5 %	RANDOM
R_work	0.21593	-	-	-
obs	0.2171	56660	95.56 %	-

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: 84.951 Å²

	B_aniso -1	B_aniso -2
1-	0 Å²	0 Å²
2-	-	0 Å²
3-	-	-

Refinement step

Cycle: LAST / Resolution: 2.8→19.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14037	0	0	0	14037

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	14279
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.42	1.957	19255
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.189	5	1809
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	29.653	23.565	589
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.167	15	2536
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.325	15	99
X-RAY DIFFRACTION	r_chiral_restr	0.086	0.2	2216
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	10509
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.238	0.25	5880
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.327	0.5	10002
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.165	0.35	745
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	0.373	0.25	39
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.345	0.35	6
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	2.054	2	9237
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	3.658	3	14696
X-RAY DIFFRACTION	r_scbond_it	5.645	4	5425
X-RAY DIFFRACTION	r_scangle_it	8.911	6	4559
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	532	tight positional	0.07	0.05
1	2	B	532	tight positional	0.05	0
1	3	C	532	tight positional	0.05	0
1	4	D	532	tight positional	0.05	0
1	5	E	532	tight positional	0.06	0
1	6	F	532	tight positional	0.05	0
1	7	G	532	tight positional	0.06	0
1	8	H	532	tight positional	0.04	0
1	9	I	532	tight positional	0.04	0
1	10	J	532	tight positional	0.06	0
1	11	K	532	tight positional	0.06	0
1	12	L	532	tight positional	0.04	0
2	1	A	16	tight positional	0.02	0.05
2	2	B	16	tight positional	0.02	0
2	3	C	16	tight positional	0.03	0
2	4	D	16	tight positional	0.03	0
2	5	H	16	tight positional	0.02	0
2	6	I	16	tight positional	0.03	0
2	7	L	16	tight positional	0.02	0
3	1	E	12	tight positional	0.03	0.05
3	2	F	12	tight positional	0.04	0
3	3	G	12	tight positional	0.06	0
3	4	K	12	tight positional	0.06	0
4	1	A	32	tight positional	0.03	0.05
4	2	B	32	tight positional	0.02	0
4	3	C	32	tight positional	0.03	0
4	4	D	32	tight positional	0.02	0
4	5	E	32	tight positional	0.03	0
4	6	G	32	tight positional	0.03	0
4	7	H	32	tight positional	0.03	0
4	8	I	32	tight positional	0.02	0
4	9	J	32	tight positional	0.02	0
4	10	K	32	tight positional	0.03	0
4	11	L	32	tight positional	0.04	0
4	12	F	32	tight positional	0.05	0
1	1	A	334	medium positional	0.07	0.5
1	2	B	334	medium positional	0.05	0
1	3	C	334	medium positional	0.05	0
1	4	D	334	medium positional	0.06	0
1	5	E	334	medium positional	0.06	0
1	6	F	334	medium positional	0.05	0
1	7	G	334	medium positional	0.05	0
1	8	H	334	medium positional	0.04	0
1	9	I	334	medium positional	0.04	0
1	10	J	334	medium positional	0.06	0
1	11	K	334	medium positional	0.06	0
1	12	L	334	medium positional	0.05	0
2	1	A	15	medium positional	0.03	0.5
2	2	B	15	medium positional	0.02	0.03
2	3	C	15	medium positional	0.03	0
2	4	D	15	medium positional	0.04	0
2	5	H	15	medium positional	0.03	0
2	6	I	15	medium positional	0.04	0
2	7	L	15	medium positional	0.02	0
3	1	E	12	medium positional	0.05	0.5
3	2	F	12	medium positional	0.04	0.04
3	3	G	12	medium positional	0.03	0
3	4	K	12	medium positional	0.06	0
4	1	A	9	medium positional	0.03	0.5
4	2	B	9	medium positional	0.05	0.06
4	3	C	9	medium positional	0.06	0.01
4	4	D	9	medium positional	0.04	0
4	5	E	9	medium positional	0.04	0
4	6	G	9	medium positional	0.03	0
4	7	H	9	medium positional	0.04	0
4	8	I	9	medium positional	0.05	0
4	9	J	9	medium positional	0.04	0
4	10	K	9	medium positional	0.04	0
4	11	L	9	medium positional	0.05	0
4	12	F	9	medium positional	0.06	0
1	1	A	155	loose positional	0.06	5
1	2	B	155	loose positional	0.05	0.03
1	3	C	155	loose positional	0.05	0
1	4	D	155	loose positional	0.06	0
1	5	E	155	loose positional	0.06	0
1	6	F	155	loose positional	0.05	0
1	7	G	155	loose positional	0.05	0
1	8	H	155	loose positional	0.05	0
1	9	I	155	loose positional	0.04	0
1	10	J	155	loose positional	0.05	0
1	11	K	155	loose positional	0.06	0
1	12	L	155	loose positional	0.04	0
1	1	A	532	tight thermal	0.18	0.5
1	2	B	532	tight thermal	0.14	0
1	3	C	532	tight thermal	0.14	0
1	4	D	532	tight thermal	0.13	0
1	5	E	532	tight thermal	0.15	0
1	6	F	532	tight thermal	0.11	0
1	7	G	532	tight thermal	0.14	0
1	8	H	532	tight thermal	0.09	0
1	9	I	532	tight thermal	0.11	0
1	10	J	532	tight thermal	0.16	0
1	11	K	532	tight thermal	0.15	0
1	12	L	532	tight thermal	0.11	0
2	1	A	16	tight thermal	0.05	0.5
2	2	B	16	tight thermal	0.07	0.03
2	3	C	16	tight thermal	0.05	0
2	4	D	16	tight thermal	0.05	0
2	5	H	16	tight thermal	0.04	0
2	6	I	16	tight thermal	0.05	0
2	7	L	16	tight thermal	0.07	0
3	1	E	12	tight thermal	0.14	0.5
3	2	F	12	tight thermal	0.15	0.04
3	3	G	12	tight thermal	0.23	0
3	4	K	12	tight thermal	0.17	0
4	1	A	32	tight thermal	0.05	0.5
4	2	B	32	tight thermal	0.06	0.02
4	3	C	32	tight thermal	0.05	0
4	4	D	32	tight thermal	0.05	0
4	5	E	32	tight thermal	0.07	0
4	6	G	32	tight thermal	0.05	0
4	7	H	32	tight thermal	0.05	0
4	8	I	32	tight thermal	0.05	0
4	9	J	32	tight thermal	0.05	0
4	10	K	32	tight thermal	0.09	0
4	11	L	32	tight thermal	0.06	0
4	12	F	32	tight thermal	0.08	0
1	1	A	334	medium thermal	0.12	2
1	2	B	334	medium thermal	0.1	0.01
1	3	C	334	medium thermal	0.11	0
1	4	D	334	medium thermal	0.1	0
1	5	E	334	medium thermal	0.12	0
1	6	F	334	medium thermal	0.09	0
1	7	G	334	medium thermal	0.11	0
1	8	H	334	medium thermal	0.07	0
1	9	I	334	medium thermal	0.08	0
1	10	J	334	medium thermal	0.12	0
1	11	K	334	medium thermal	0.13	0
1	12	L	334	medium thermal	0.08	0
2	1	A	15	medium thermal	0.05	2
2	2	B	15	medium thermal	0.03	0.13
2	3	C	15	medium thermal	0.04	0.01
2	4	D	15	medium thermal	0.03	0
2	5	H	15	medium thermal	0.02	0
2	6	I	15	medium thermal	0.04	0
2	7	L	15	medium thermal	0.03	0
3	1	E	12	medium thermal	0.08	2
3	2	F	12	medium thermal	0.09	0.17
3	3	G	12	medium thermal	0.06	0.01
3	4	K	12	medium thermal	0.1	0
4	1	A	9	medium thermal	0.07	2
4	2	B	9	medium thermal	0.07	0.22
4	3	C	9	medium thermal	0.05	0.02
4	4	D	9	medium thermal	0.04	0
4	5	E	9	medium thermal	0.07	0
4	6	G	9	medium thermal	0.05	0
4	7	H	9	medium thermal	0.03	0
4	8	I	9	medium thermal	0.04	0
4	9	J	9	medium thermal	0.04	0
4	10	K	9	medium thermal	0.09	0
4	11	L	9	medium thermal	0.08	0
4	12	F	9	medium thermal	0.04	0
1	1	A	155	loose thermal	0.14	10
1	2	B	155	loose thermal	0.12	0.06
1	3	C	155	loose thermal	0.11	0
1	4	D	155	loose thermal	0.12	0
1	5	E	155	loose thermal	0.12	0
1	6	F	155	loose thermal	0.12	0
1	7	G	155	loose thermal	0.12	0
1	8	H	155	loose thermal	0.08	0
1	9	I	155	loose thermal	0.09	0
1	10	J	155	loose thermal	0.1	0
1	11	K	155	loose thermal	0.13	0
1	12	L	155	loose thermal	0.1	0

LS refinement shell

Resolution: 2.8→2.871 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.315	220	-
R_work	0.326	4182	-
obs	-	-	97.37 %

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	8.8722	-1.9879	0.5269	2.8661	1.308	2.5199	0.1739	0.602	-0.373	-0.1644	-0.4186	0.3987	0.0953	-0.3592	0.2446	-0.3233	-0.0086	-0.0021	-0.2155	-0.0505	-0.2303	-3.575	-23.472	-26.167
2	5.9023	1.0691	-1.7207	3.3417	-1.3661	6.3062	0.2867	-0.1261	0.7655	0.0506	-0.3369	0.5346	-0.0302	-0.0163	0.0501	-0.2981	0.0225	0.0605	-0.2639	-0.0945	-0.1316	3.409	-8.436	-13.042
3	4.4907	0.8791	-1.209	3.5169	-1.0941	2.2279	0.3292	-0.049	1.0157	-0.0601	0.1107	0.329	-0.3262	-0.0254	-0.44	-0.2122	0.0282	0.1129	-0.3843	-0.0429	0.0724	24.743	5.306	-20.157
4	4.3997	0.9539	0.0366	4.8466	0.7875	7.9083	-0.3587	0.9422	-0.6572	-0.4316	0.5228	-0.2189	-0.1949	0.0739	-0.1642	-0.2935	-0.1193	0.0964	-0.0226	-0.1025	-0.3531	35.276	-26.132	-42.158
5	4.4943	0.0231	-0.9215	8.1246	-1.7124	2.8419	-0.3574	0.6643	-0.8077	-0.0941	0.0175	-0.3463	0.1744	-0.1456	0.3398	-0.3237	-0.0886	0.078	-0.2647	-0.212	-0.1063	19.376	-39.626	-35.345
6	10.587	0.339	-3.3441	4.4875	0.0349	4.0961	-0.1382	0.8104	-1.2833	0.0999	0.1224	-0.4857	0.2176	-0.1575	0.0159	-0.2017	-0.2082	-0.1556	-0.0582	-0.272	0.1183	0.86	6.097	29.618
7	8.2019	2.2932	-0.3498	6.1606	-2.4796	3.4477	0.2483	0.9947	-2.2072	0.1417	-0.0688	-0.4611	-0.0099	0.0812	-0.1794	-0.0914	-0.3634	-0.0079	-0.0413	-0.6732	0.5888	-16.021	-6.755	25.86
8	6.2569	1.5278	-0.1799	5.482	-0.3325	1.8253	-0.1346	0.4103	2.0518	-0.1264	0.1327	0.0804	-0.2165	0.0878	0.0019	-0.0174	-0.2241	-0.0596	-0.1457	0.0668	0.7293	-19.68	40.694	30.271
9	8.5469	-0.8567	-1.9545	5.5488	1.7773	6.3998	-0.0398	-0.5014	1.7535	0.4131	0.0544	-0.6308	0.0539	0.2765	-0.0147	-0.0897	-0.2418	-0.1618	-0.02	-0.2405	0.1325	-4.596	28.907	39.802
10	9.9384	0.4879	0.8196	2.65	0.123	4.5884	-0.2162	2.3507	-0.9005	-0.313	0.3944	0.6969	0.1432	-0.1927	-0.1782	-0.0576	-0.3449	-0.059	0.7039	-0.4993	-0.2616	-36.377	5.843	14.978
11	5.1831	-0.313	0.4845	3.1836	0.7164	2.3902	0.0335	0.0545	0.5836	-0.3051	0.3149	-0.0645	-0.35	0.0226	-0.3484	-0.3048	-0.0399	0.1291	-0.2586	-0.0243	-0.2399	40.781	-6.059	-27.109
12	7.7371	1.5509	-0.7034	4.7591	0.911	3.2297	-0.1598	0.9748	1.0738	-0.0243	-0.0149	1.0297	-0.3405	0.0001	0.1747	-0.1539	-0.0865	-0.0779	0.1514	0.0858	0.046	-43.492	22.625	25.051

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	208 - 365
2	X-RAY DIFFRACTION	2	B	208 - 363
3	X-RAY DIFFRACTION	3	C	208 - 365
4	X-RAY DIFFRACTION	4	D	208 - 360
5	X-RAY DIFFRACTION	5	E	207 - 360
6	X-RAY DIFFRACTION	6	F	209 - 360
7	X-RAY DIFFRACTION	7	G	208 - 360
8	X-RAY DIFFRACTION	8	H	208 - 363
9	X-RAY DIFFRACTION	9	I	208 - 361
10	X-RAY DIFFRACTION	10	J	212 - 360
11	X-RAY DIFFRACTION	11	K	208 - 363
12	X-RAY DIFFRACTION	12	L	208 - 365

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