PDB-7q05: Crystal structure of TPADO in complex with TPA

ID or keywords:

Entry

Database: PDB / ID: 7q05

Title

Crystal structure of TPADO in complex with TPA

Components

(Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit ...) x 2
Lysozyme

Keywords

OXIDOREDUCTASE /

terephthalic acid / TPA

Function / homology

Function and homology information

terephthalate 1,2-dioxygenase /

terephthalate 1,2-dioxygenase activity / phthalate metabolic process / Lactose synthesis /

Antimicrobial peptides / Neutrophil degranulation /

beta-N-acetylglucosaminidase activity / 2 iron, 2 sulfur cluster binding / cell wall macromolecule catabolic process /

lysozyme ...
Similarity search - Function

Biological species

Comamonas sp. (bacteria)

Gallus gallus (chicken)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.08 Å

Authors

Zahn, M. / Kincannon, W.M. / DuBois, J.L. / McGeehan, J.E.

Funding support

1items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2022
Title: Biochemical and structural characterization of an aromatic ring-hydroxylating dioxygenase for terephthalic acid catabolism.
Authors: Kincannon, W.M. / Zahn, M. / Clare, R. / Lusty Beech, J. / Romberg, A. / Larson, J. / Bothner, B. / Beckham, G.T. / McGeehan, J.E. / DuBois, J.L.

History

Deposition	Oct 14, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 30, 2022	Provider: repository / Type: Initial release
Revision 1.1	Sep 7, 2022	Group: Database references / Derived calculations / Category: atom_type / citation / citation_author Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z ..._atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2	Sep 14, 2022	Group: Database references / Category: citation / citation_author Item: _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/q0/7q05 ftp://data.pdbj.org/pub/pdb/validation_reports/q0/7q05	HTTPS FTP

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Related structure data

Related structure data	7q04C 7q06C 3ebyS 3n0qS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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	#21 - Sep 2001 Antibodies similarity (3) #136 - Apr 2011 Nanobodies similarity (3) #222 - Jun 2018 Proteins and Nanoparticles similarity (3) #9 - Sep 2000 Lysozyme similarity (3) #142 - Oct 2011 PDB Pioneers similarity (3) #137 - May 2011 Cytochrome bc1 similarity (5) #36 - Dec 2002 Cytochrome c similarity (5) #117 - Sep 2009 Xanthine Oxidoreductase similarity (1) #144 - Dec 2011 Complex I similarity (1) #44 - Aug 2003 Calmodulin similarity (1) #111 - Mar 2009 Hydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #82 - Oct 2006 Cytochrome p450 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#21 - Sep 2001
Antibodies
similarity (3)
#136 - Apr 2011
Nanobodies
similarity (3)
#222 - Jun 2018
Proteins and Nanoparticles
similarity (3)
#9 - Sep 2000
Lysozyme
similarity (3)
#142 - Oct 2011
PDB Pioneers
similarity (3)
#137 - May 2011
Cytochrome bc1
similarity (5)
#36 - Dec 2002
Cytochrome c
similarity (5)
#117 - Sep 2009
Xanthine Oxidoreductase
similarity (1)
#144 - Dec 2011
Complex I
similarity (1)
#44 - Aug 2003
Calmodulin
similarity (1)
#111 - Mar 2009
Hydrogenase
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#82 - Oct 2006
Cytochrome p450
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit beta 1

B: Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit beta 1

C: Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit beta 1

D: Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2

E: Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2

F: Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2

H: Lysozyme

hetero molecules

213 kDa, 7 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	219.714, 219.714, 82.964
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	169
Space group name H-M	P6₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	2	A
4	2	C
5	3	B
6	3	C
7	4	D
8	4	E
9	5	D
10	5	F
11	6	E
12	6	F

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	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	MET	MET	LEU	LEU	A	A	1 - 154	1 - 154
2	2	1	MET	MET	LEU	LEU	B	B	1 - 154	1 - 154
3	3	2	MET	MET	LEU	LEU	A	A	1 - 154	1 - 154
4	4	2	MET	MET	LEU	LEU	C	C	1 - 154	1 - 154
5	5	3	MET	MET	LEU	LEU	B	B	1 - 154	1 - 154
6	6	3	MET	MET	LEU	LEU	C	C	1 - 154	1 - 154
7	7	4	GLU	GLU	GLU	GLU	D	D	3 - 410	5 - 412
8	8	4	GLU	GLU	GLU	GLU	E	E	3 - 410	5 - 412
9	9	5	SER	SER	MET	MET	D	D	4 - 411	6 - 413
10	10	5	SER	SER	MET	MET	F	F	4 - 411	6 - 413
11	11	6	SER	SER	GLN	GLN	E	E	4 - 412	6 - 414
12	12	6	SER	SER	GLN	GLN	F	F	4 - 412	6 - 414

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12

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Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit ... , 2 types, 6 molecules ABCDEF

#1: Protein	Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit beta 1 / / TPADO terminal oxygenase component / TER dioxygenase system / TERDOS / Terephthalate 1 / 2- ...TPADO terminal oxygenase component / TER dioxygenase system / TERDOS / Terephthalate 1 / 2-dioxygenase small subunit 1 Mass: 17249.430 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Comamonas sp. (bacteria) / Gene: tphA3I / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q3C1E2, terephthalate 1,2-dioxygenase
#2: Protein	Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2 / / TPADO terminal oxygenase component / TER dioxygenase system / TERDOS / Terephthalate 1 / 2- ...TPADO terminal oxygenase component / TER dioxygenase system / TERDOS / Terephthalate 1 / 2-dioxygenase large subunit 2 Mass: 48166.754 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Comamonas sp. (bacteria) / Gene: tphA2II / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q3C1D5, terephthalate 1,2-dioxygenase

#1: Protein

Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit beta 1 /

/ TPADO terminal oxygenase component / TER dioxygenase system / TERDOS / Terephthalate 1 / 2- ...

Mass: 17249.430 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Comamonas sp. (bacteria) / Gene: tphA3I / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q3C1E2,

terephthalate 1,2-dioxygenase

#2: Protein

Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2 /

/ TPADO terminal oxygenase component / TER dioxygenase system / TERDOS / Terephthalate 1 / 2- ...

Mass: 48166.754 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Comamonas sp. (bacteria) / Gene: tphA2II / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q3C1D5,

terephthalate 1,2-dioxygenase

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Protein , 1 types, 1 molecules H

#3: Protein	Lysozyme / Mass: 14331.160 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Gallus gallus (chicken) / References: UniProt: P00698, lysozyme

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Non-polymers , 5 types, 972 molecules

#4: Chemical	ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER / Iron–sulfur cluster Mass: 175.820 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Fe₂S₂ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO₄ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-UB7 / terephthalic acid / benzene-1,4-dicarboxylic acid / Terephthalic acid Mass: 166.131 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₈H₆O₄ / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical	ChemComp-FE / FE (III) ION / Iron Mass: 55.845 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe / Feature type: SUBJECT OF INVESTIGATION
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 953 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	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: 2.82 Å³/Da / Density % sol: 56.44 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 12.5% MPD, 12.5% PEG 3350, 12.5% PEG 1000, 0.3 M sodium nitrate, 0.3 M sodium phosphate dibasic, 0.3 M ammonium sulfate, 0.1 M buffer Imidazole/MES pH 6.5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9762 Å
Detector	Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Jan 27, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9762 Å / Relative weight: 1
Reflection	Resolution: 2.078→190.278 Å / Num. obs: 111025 / % possible obs: 96 % / Redundancy: 21.3 % / CC_1/2: 0.999 / R_merge(I) obs: 0.167 / R_pim(I) all: 0.037 / Net I/σ(I): 14
Reflection shell	Resolution: 2.078→2.254 Å / Redundancy: 21.4 % / R_merge(I) obs: 2.514 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 5551 / CC_1/2: 0.667 / R_pim(I) all: 0.557 / % possible all: 65.5

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
autoPROC		data reduction
STARANISO		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3N0Q, 3EBY

3n0q

3eby

Resolution: 2.08→190.278 Å / Cor.coef. F_o:F_c: 0.967 / Cor.coef. F_o:F_c free: 0.898 / SU B: 9.824 / SU ML: 0.129 / Cross valid method: FREE R-VALUE / ESU R: 0.218 / ESU R Free: 0.183
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.214	5502	4.956 %
R_work	0.1679	105521	-
all	0.17	-	-
obs	-	111023	80.98 %

Solvent computation

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

Displacement parameters

B_iso mean: 46.213 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.038 Å²	-0.019 Å²	-0 Å²
2-	-	-0.038 Å²	0 Å²
3-	-	-	0.122 Å²

Refinement step

Cycle: LAST / Resolution: 2.08→190.278 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13875	0	105	953	14933

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.013	14322
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.015	13082
X-RAY DIFFRACTION	r_angle_refined_deg	1.823	1.637	19384
X-RAY DIFFRACTION	r_angle_other_deg	1.416	1.581	30050
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.782	5	1770
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.134	22.037	820
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.199	15	2347
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.78	15	105
X-RAY DIFFRACTION	r_chiral_restr	0.083	0.2	1820
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	16643
X-RAY DIFFRACTION	r_gen_planes_other	0.004	0.02	3512
X-RAY DIFFRACTION	r_nbd_refined	0.201	0.2	2758
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.187	0.2	12748
X-RAY DIFFRACTION	r_nbtor_refined	0.169	0.2	6849
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.084	0.2	7083
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.173	0.2	955
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.042	0.2	3
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.27	0.2	53
X-RAY DIFFRACTION	r_nbd_other	0.243	0.2	137
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.151	0.2	19
X-RAY DIFFRACTION	r_mcbond_it	2.199	3.355	7068
X-RAY DIFFRACTION	r_mcbond_other	2.198	3.354	7067
X-RAY DIFFRACTION	r_mcangle_it	3.194	5.024	8818
X-RAY DIFFRACTION	r_mcangle_other	3.194	5.024	8819
X-RAY DIFFRACTION	r_scbond_it	2.988	3.665	7254
X-RAY DIFFRACTION	r_scbond_other	2.94	3.657	7242
X-RAY DIFFRACTION	r_scangle_it	4.26	5.39	10552
X-RAY DIFFRACTION	r_scangle_other	4.201	5.378	10534
X-RAY DIFFRACTION	r_lrange_it	6.466	39.745	16075
X-RAY DIFFRACTION	r_lrange_other	6.443	39.305	15834
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.089	0.05	4756
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.097	0.05	4739
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.086	0.05	4819
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.102	0.05	12000
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.085	0.05	12172
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.1	0.05	12117

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.08866	0.05009
1	2	B	X-RAY DIFFRACTION	Local ncs	0.08866	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.09676	0.05009
2	4	C	X-RAY DIFFRACTION	Local ncs	0.09676	0.05009
3	5	B	X-RAY DIFFRACTION	Local ncs	0.08586	0.05009
3	6	C	X-RAY DIFFRACTION	Local ncs	0.08586	0.05009
4	7	D	X-RAY DIFFRACTION	Local ncs	0.1021	0.05008
4	8	E	X-RAY DIFFRACTION	Local ncs	0.1021	0.05008
5	9	D	X-RAY DIFFRACTION	Local ncs	0.08529	0.05009
5	10	F	X-RAY DIFFRACTION	Local ncs	0.08529	0.05009
6	11	E	X-RAY DIFFRACTION	Local ncs	0.10012	0.05008
6	12	F	X-RAY DIFFRACTION	Local ncs	0.10012	0.05008

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
2.08-2.134	0.3	25	0.254	304	0.258	10119	0.826	0.848	3.2513	0.243
2.134-2.192	0.306	74	0.259	1489	0.261	9790	0.806	0.838	15.9653	0.253
2.192-2.256	0.231	220	0.238	3573	0.238	9575	0.88	0.87	39.6136	0.228
2.256-2.325	0.277	403	0.233	6726	0.235	9286	0.853	0.875	76.7715	0.219
2.325-2.402	0.28	429	0.232	8458	0.234	8976	0.864	0.883	99.0085	0.212
2.402-2.486	0.247	393	0.216	8344	0.217	8737	0.898	0.906	100	0.191
2.486-2.58	0.252	393	0.206	8045	0.208	8438	0.905	0.919	100	0.178
2.58-2.685	0.259	405	0.191	7693	0.194	8098	0.907	0.933	100	0.164
2.685-2.805	0.252	365	0.182	7401	0.185	7766	0.921	0.942	100	0.156
2.805-2.941	0.22	382	0.175	7059	0.177	7441	0.937	0.947	100	0.152
2.941-3.1	0.229	374	0.175	6721	0.178	7095	0.938	0.951	100	0.156
3.1-3.288	0.214	319	0.172	6356	0.174	6676	0.942	0.955	99.985	0.158
3.288-3.515	0.215	300	0.176	6000	0.177	6300	0.948	0.959	100	0.165
3.515-3.797	0.191	310	0.167	5586	0.169	5896	0.957	0.962	100	0.159
3.797-4.159	0.181	257	0.144	5158	0.145	5415	0.965	0.973	100	0.139
4.159-4.65	0.152	254	0.119	4657	0.121	4911	0.973	0.979	100	0.121
4.65-5.369	0.163	208	0.126	4137	0.128	4345	0.972	0.979	100	0.13
5.369-6.574	0.214	187	0.163	3498	0.166	3685	0.954	0.965	100	0.164
6.574-9.291	0.223	123	0.155	2765	0.158	2888	0.947	0.963	100	0.162
9.291-190.278	0.329	81	0.201	1551	0.207	1632	0.784	0.912	100	0.22

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	1.2407	-0.6267	-1.0999	2.7619	0.7107	1.4704	0.064	0.1829	-0.0482	-0.108	-0.1514	0.3242	-0.0204	-0.2217	0.0874	0.0706	0.033	-0.011	0.0462	-0.0178	0.04	-80.6562	-41.4268	0.8831
2	1.9789	0.2888	-0.2237	1.6562	0.6403	2.0934	0.0222	-0.3458	-0.018	0.2431	-0.012	0.1271	-0.0269	-0.1062	-0.0102	0.0792	0.0236	0.0036	0.0791	0.0061	0.0247	-79.5637	-63.5791	17.9509
3	1.6331	-0.7806	0.1053	1.6351	0.7263	1.9574	-0.0179	-0.1064	0.198	0.0685	0.0763	-0.1167	-0.3313	-0.015	-0.0584	0.1086	0.0292	0.0174	0.039	-0.003	0.0295	-58.9904	-44.4237	18.5083
4	0.7749	0.0032	0.1991	1.2699	-0.0749	1.111	-0.0163	0.2543	0.0411	-0.2904	0.016	0.0073	-0.1583	0.0251	0.0002	0.2587	0.032	0.072	0.0923	0.0292	0.0347	-61.6788	-44.822	-23.413
5	1.0282	-0.0254	0.101	1.3577	-0.1369	0.7161	0.04	-0.0323	-0.1574	-0.0536	-0.0077	0.0448	0.0583	-0.0283	-0.0323	0.0508	0.0259	-0.0437	0.0209	-0.0178	0.0537	-75.8004	-84.0381	-5.9211
6	1.1842	0.2061	0.2268	0.7309	0.0252	1.0221	0.0299	0.039	0.0218	-0.0616	-0.0015	-0.3001	-0.141	0.2118	-0.0285	0.0682	0.0177	0.0279	0.1005	-0.013	0.1365	-38.5611	-65.248	8.1235
7	2.0064	-0.0915	-0.6105	1.1828	0.2186	4.3997	0.0364	-0.3865	0.1699	0.1042	-0.0617	-0.131	-0.0714	0.4162	0.0253	0.0471	-0.0125	-0.0261	0.1057	-0.0305	0.1207	-74.0185	-16.5423	29.0782

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	1 - 154
2	X-RAY DIFFRACTION	2	ALL	B	1 - 154
3	X-RAY DIFFRACTION	3	ALL	C	1 - 154
4	X-RAY DIFFRACTION	4	ALL	D	3 - 411
5	X-RAY DIFFRACTION	4	ALL	D	501
6	X-RAY DIFFRACTION	4	ALL	D	502
7	X-RAY DIFFRACTION	4	ALL	D	503
8	X-RAY DIFFRACTION	5	ALL	E	3 - 426
9	X-RAY DIFFRACTION	5	ALL	E	501
10	X-RAY DIFFRACTION	5	ALL	E	502
11	X-RAY DIFFRACTION	5	ALL	E	503
12	X-RAY DIFFRACTION	5	ALL	E	504
13	X-RAY DIFFRACTION	5	ALL	E	505
14	X-RAY DIFFRACTION	6	ALL	F	4 - 413
15	X-RAY DIFFRACTION	6	ALL	F	501
16	X-RAY DIFFRACTION	6	ALL	F	502
17	X-RAY DIFFRACTION	6	ALL	F	503
18	X-RAY DIFFRACTION	7	ALL	H	1 - 129
19	X-RAY DIFFRACTION	7	ALL	H	201

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