PDB-6s0s: The crystal structure of kanamycin B dioxygenase (KanJ) from Stre...

ID or keywords:

Entry

Database: PDB / ID: 6s0s

Title

The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, ribostamycin B and 2-oxoglutarate

Components

Kanamycin B dioxygenase

Keywords

METAL BINDING PROTEIN / non-heme iron dioxygenase / alpha-ketoglutarate dioxygenase / Kanamycin biosynthesis / KanJ / OXIDOREDUCTASE / 2-oxoglutarate / ribostamycin B

Function / homology

Function and homology information

kanamycin B dioxygenase / kanamycin biosynthetic process / 2-oxoglutarate-dependent dioxygenase activity
Similarity search - Function

Biological species

Streptomyces kanamyceticus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 2.4 Å

Authors

Mrugala, B. / Porebski, P.J. / Niedzialkowska, E. / Minor, W. / Borowski, T.

Funding support

Poland,

United States, 2items

Citation

Journal: Febs J. / Year: 2021
Title: A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates.
Authors: Mrugala, B. / Milaczewska, A. / Porebski, P.J. / Niedzialkowska, E. / Guzik, M. / Minor, W. / Borowski, T.

History

Deposition	Jun 18, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 8, 2020	Provider: repository / Type: Initial release
Revision 1.1	Nov 25, 2020	Group: Database references / Derived calculations Category: citation / citation_author ...citation / citation_author / pdbx_struct_conn_angle / struct_conn Item: _citation.title / _citation_author.identifier_ORCID ..._citation.title / _citation_author.identifier_ORCID / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.value / _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.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
Revision 1.2	Feb 24, 2021	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year / _citation_author.identifier_ORCID
Revision 1.3	Mar 30, 2022	Group: Author supporting evidence / Database references / Category: database_2 / pdbx_audit_support Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_audit_support.funding_organization
Revision 1.4	Jan 24, 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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Validation report

Summary document	6s0s_validation.pdf.gz	3.1 MB	Display	wwPDB validaton report
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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s0/6s0s ftp://data.pdbj.org/pub/pdb/validation_reports/s0/6s0s	HTTPS FTP

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Related structure data

Related structure data	6s0rC 6s0tSC 6s0uC 6s0vC 6s0wC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6s0w-3 6s0w-4 6s0u-1 6s0v-6 6s0t-2 6s0t-4 2h2w-d 6s0u-6 6s0u-3 6s0r-3 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

6s0tSC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1)

Deposited unit

A: Kanamycin B dioxygenase

B: Kanamycin B dioxygenase

C: Kanamycin B dioxygenase

D: Kanamycin B dioxygenase

E: Kanamycin B dioxygenase

F: Kanamycin B dioxygenase

hetero molecules

195 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Kanamycin B dioxygenase

hetero molecules

defined by author
Evidence: gel filtration, Monomer
32.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Kanamycin B dioxygenase

hetero molecules

defined by author
Evidence: gel filtration, Monomer
32.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Kanamycin B dioxygenase

hetero molecules

defined by author
Evidence: gel filtration, Monomer
32.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Kanamycin B dioxygenase

hetero molecules

defined by author
Evidence: gel filtration, Monomer
32.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Kanamycin B dioxygenase

hetero molecules

defined by author
Evidence: gel filtration, Monomer
32.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Kanamycin B dioxygenase

hetero molecules

defined by author
Evidence: gel filtration, Monomer
32.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	50.083, 184.582, 110.333
Angle α, β, γ (deg.)	90.00, 94.97, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-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	ALA	ALA	PHE	PHE	A	A	2 - 282	5 - 285
2	1	ALA	ALA	PHE	PHE	B	B	2 - 282	5 - 285
1	2	ALA	ALA	HIS	HIS	A	A	2 - 275	5 - 278
2	2	ALA	ALA	HIS	HIS	C	C	2 - 275	5 - 278
1	3	ALA	ALA	LEU	LEU	A	A	2 - 276	5 - 279
2	3	ALA	ALA	LEU	LEU	D	D	2 - 276	5 - 279
1	4	LEU	LEU	HIS	HIS	A	A	3 - 275	6 - 278
2	4	LEU	LEU	HIS	HIS	E	E	3 - 275	6 - 278
1	5	ALA	ALA	HIS	HIS	A	A	2 - 275	5 - 278
2	5	ALA	ALA	HIS	HIS	F	F	2 - 275	5 - 278
1	6	ALA	ALA	HIS	HIS	B	B	2 - 275	5 - 278
2	6	ALA	ALA	HIS	HIS	C	C	2 - 275	5 - 278
1	7	ALA	ALA	LEU	LEU	B	B	2 - 276	5 - 279
2	7	ALA	ALA	LEU	LEU	D	D	2 - 276	5 - 279
1	8	LEU	LEU	HIS	HIS	B	B	3 - 275	6 - 278
2	8	LEU	LEU	HIS	HIS	E	E	3 - 275	6 - 278
1	9	ALA	ALA	HIS	HIS	B	B	2 - 275	5 - 278
2	9	ALA	ALA	HIS	HIS	F	F	2 - 275	5 - 278
1	10	ALA	ALA	HIS	HIS	C	C	0 - 275	3 - 278
2	10	ALA	ALA	HIS	HIS	D	D	0 - 275	3 - 278
1	11	LEU	LEU	HIS	HIS	C	C	3 - 275	6 - 278
2	11	LEU	LEU	HIS	HIS	E	E	3 - 275	6 - 278
1	12	ALA	ALA	LEU	LEU	C	C	0 - 276	3 - 279
2	12	ALA	ALA	LEU	LEU	F	F	0 - 276	3 - 279
1	13	LEU	LEU	HIS	HIS	D	D	3 - 275	6 - 278
2	13	LEU	LEU	HIS	HIS	E	E	3 - 275	6 - 278
1	14	ALA	ALA	HIS	HIS	D	D	0 - 275	3 - 278
2	14	ALA	ALA	HIS	HIS	F	F	0 - 275	3 - 278
1	15	LEU	LEU	HIS	HIS	E	E	3 - 275	6 - 278
2	15	LEU	LEU	HIS	HIS	F	F	3 - 275	6 - 278

NCS ensembles :

ID	Details
15	E, F
1	A, B
2	A, C
3	A, D
4	A, E
5	A, F
6	B, C
7	B, D
8	B, E
9	B, F
10	C, D
11	C, E
12	C, F
13	D, E
14	D, F

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Kanamycin B dioxygenase / Kanamycin biosynthesis protein J Mass: 31841.100 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces kanamyceticus (bacteria) / Gene: kanJ, kacB / Plasmid: pMCSG7 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): MAGIC / References: UniProt: Q6L732, kanamycin B dioxygenase

#1: Protein

Kanamycin B dioxygenase / Kanamycin biosynthesis protein J

Mass: 31841.100 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Streptomyces kanamyceticus (bacteria) / Gene: kanJ, kacB / Plasmid: pMCSG7 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Variant (production host): MAGIC / References: UniProt: Q6L732, kanamycin B dioxygenase

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Non-polymers , 5 types, 483 molecules

#2: Chemical	ChemComp-NI / NICKEL (II) ION Mass: 58.693 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ni
#3: Chemical	ChemComp-AKG / 2-OXOGLUTARIC ACID Mass: 146.098 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₅H₆O₅
#4: Chemical	ChemComp-RIO / RIBOSTAMYCIN / 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL / (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside Mass: 454.473 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₇H₃₄N₄O₁₀ / Comment: antibiotic*YM
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 462 / 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: 5.29 Å³/Da / Density % sol: 76.75 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 1:1 of 28% PEG4000 (w/v), 0.2 M a-ketoglutaric acid disodium salt dihydrate, 0.1 M HEPES, and 15mg/ml protein in 0.05 M bis-tris methane, 0.15 M NaCl

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9793 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jun 30, 2017 / Details: Rosenbaum-Rock vertical focusing mirror
Radiation	Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9793 Å / Relative weight: 1
Reflection	Resolution: 2.4→47.27 Å / Num. obs: 67239 / % possible obs: 91.12 % / Observed criterion σ(I): -3 / Redundancy: 6.9 % / B_iso Wilson estimate: 36.1 Å² / CC_1/2: 0.993 / R_merge(I) obs: 0.098 / Χ²: 0.974 / Net I/σ(I): 7.3
Reflection shell	Resolution: 2.5→2.54 Å / R_merge(I) obs: 0.863 / Num. unique obs: 3220 / Χ²: 0.717

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: 6S0T

6s0t

Resolution: 2.4→47.27 Å / Cor.coef. F_o:F_c: 0.955 / Cor.coef. F_o:F_c free: 0.94 / SU B: 14.701 / SU ML: 0.177 / Cross valid method: THROUGHOUT / ESU R: 0.466 / ESU R Free: 0.233 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2042	3576	5 %	RANDOM
R_work	0.17276	-	-	-
obs	0.17437	67239	91.12 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 50.681 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.95 Å²	-0 Å²	0.67 Å²
2-	-	0.34 Å²	0 Å²
3-	-	-	0.49 Å²

Refinement step

Cycle: LAST / Resolution: 2.4→47.27 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13030	0	255	462	13747

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.013	13781
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	12520
X-RAY DIFFRACTION	r_angle_refined_deg	1.455	1.651	18935
X-RAY DIFFRACTION	r_angle_other_deg	1.261	1.572	29129
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.148	5	1684
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.342	21.563	723
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.44	15	1970
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.302	15	102
X-RAY DIFFRACTION	r_chiral_restr	0.068	0.2	1808
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	15283
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2695
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
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	2.017	1.879	6700
X-RAY DIFFRACTION	r_mcbond_other	1.986	1.878	6699
X-RAY DIFFRACTION	r_mcangle_it	3.122	2.813	8369
X-RAY DIFFRACTION	r_mcangle_other	3.129	2.815	8370
X-RAY DIFFRACTION	r_scbond_it	2.927	2.188	7081
X-RAY DIFFRACTION	r_scbond_other	2.927	2.188	7082
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.272	3.173	10558
X-RAY DIFFRACTION	r_long_range_B_refined	6.261	23.222	14049
X-RAY DIFFRACTION	r_long_range_B_other	6.253	23.13	14003
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	8907	0.07
1	2	B	8907	0.07
2	1	A	8691	0.06
2	2	C	8691	0.06
3	1	A	8774	0.06
3	2	D	8774	0.06
4	1	A	8512	0.07
4	2	E	8512	0.07
5	1	A	8711	0.06
5	2	F	8711	0.06
6	1	B	8611	0.06
6	2	C	8611	0.06
7	1	B	8682	0.07
7	2	D	8682	0.07
8	1	B	8446	0.08
8	2	E	8446	0.08
9	1	B	8641	0.07
9	2	F	8641	0.07
10	1	C	8622	0.08
10	2	D	8622	0.08
11	1	C	8463	0.07
11	2	E	8463	0.07
12	1	C	8700	0.06
12	2	F	8700	0.06
13	1	D	8458	0.08
13	2	E	8458	0.08
14	1	D	8701	0.07
14	2	F	8701	0.07
15	1	E	8476	0.07
15	2	F	8476	0.07

LS refinement shell

Resolution: 2.4→2.462 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.308	158	-
R_work	0.25	3330	-
obs	-	-	61.56 %

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	2.7339	0.8413	-2.397	3.2749	-0.9131	4.6123	0.2369	-0.1595	0.6454	0.356	-0.0998	-0.5509	-0.6882	0.6671	-0.1371	0.3721	-0.2215	-0.1404	0.4322	0.087	0.4479	3.015	31.834	99.543
2	17.5881	4.9379	1.0195	19.2379	-0.166	7.9677	-0.2359	0.2457	-0.3396	-0.4415	0.2114	0.4734	0.1767	-0.3419	0.0244	0.3496	-0.0276	-0.018	0.2945	0.0701	0.1461	-17.784	13.44	110.642
3	1.4727	0.078	-0.1621	2.0763	-0.2437	3.1386	0.026	0.0806	0.0366	0.2926	-0.2141	-0.0331	-0.0713	0.0561	0.1881	0.169	-0.1473	-0.0305	0.2558	0.0447	0.1182	-5.948	20.748	96.878
4	2.5629	-0.7101	-0.5106	3.6411	-0.9364	4.3929	0.1267	0.2081	-0.3136	-0.0917	-0.2161	-0.572	0.7964	0.4035	0.0895	0.2654	-0.0774	-0.0629	0.4118	0.0941	0.2907	5.58	13.118	92.903
5	1.8892	-0.2581	0.3809	2.0819	0.0812	2.3474	0.0337	0.1099	0.1672	0.3121	-0.1762	0.4164	-0.2312	-0.3699	0.1424	0.2743	-0.1337	0.0382	0.3129	0.0162	0.2139	-14.9	24.968	95.628
6	1.8442	-0.7046	-1.312	5.2202	-0.9316	3.1909	0.1214	-0.0499	0.2145	0.162	-0.0279	0.2273	-0.1876	-0.1249	-0.0936	0.0916	-0.0085	0.0354	0.0755	-0.01	0.1327	-9.874	4.86	33.756
7	1.3421	0.6033	0.3379	1.8374	-0.4339	2.9034	0.0373	0.1428	0.0903	-0.1623	0.0613	-0.3239	-0.139	0.54	-0.0985	0.1331	-0.0282	0.0525	0.1173	-0.058	0.1946	7.382	5.133	23.262
8	1.4878	0.5349	0.4302	2.4714	-0.4479	1.9028	0.0172	0.1553	-0.1684	-0.4065	0.1403	-0.047	0.0901	0.0378	-0.1574	0.121	-0.0006	0.0036	0.0234	-0.014	0.0604	-3.064	-6.366	20.573
9	1.4271	-0.3356	0.2022	3.0076	0.3616	1.8259	0.006	0.0357	0.0049	-0.1069	0.1022	-0.1589	-0.0503	0.2069	-0.1081	0.0699	-0.0077	0.026	0.0251	-0.0142	0.0316	1.736	-2.287	24.8
10	10.0554	4.5109	6.2215	2.0582	2.7801	3.8898	0.8738	0.5534	-1.4655	0.3534	0.0584	-0.6462	0.4151	0.4284	-0.9322	0.819	0.2196	-0.0845	1.1545	-0.0128	0.6762	22.765	-0.02	20.906
11	8.0379	0.4122	-0.6147	10.9847	-1.0891	0.1641	-0.6486	-0.1011	-0.4632	-0.0334	0.769	1.34	-0.0095	-0.1193	-0.1204	0.6034	0.1641	-0.1504	0.6209	0.0619	0.5596	-5.046	38.569	40.448
12	2.3036	-1.0974	0.3775	3.0435	0.0646	4.0456	-0.084	0.3389	-0.0373	-1.0459	-0.0455	0.3535	0.2667	-0.3547	0.1295	0.6279	-0.1336	-0.1765	0.1511	0.0436	0.1279	8.885	37.428	33.641
13	0.9823	0.1949	0.0608	2.5602	-0.512	3.5843	-0.1679	0.0735	0.0931	-0.7716	0.0377	0.1992	-0.1669	-0.2335	0.1303	0.4156	-0.0394	-0.1956	0.0967	0.0349	0.1179	9.28	46.274	36.406
14	4.3496	-1.6934	2.9533	9.2588	2.3379	7.1645	-0.0492	0.5923	0.1583	-1.1506	-0.0656	-0.3051	0.3513	0.3195	0.1149	0.8728	-0.026	0.0187	0.2663	0.0913	0.1078	14.551	42.065	16.13
15	0.0462	-0.0295	-0.0146	16.5609	5.3724	1.7438	0.1477	-0.115	-0.1242	-0.9854	0.0884	-0.7666	-0.3367	0.0429	-0.2361	1.2428	0.0556	-0.0267	0.9677	0.1921	0.743	24.98	33.622	22.884
16	2.7798	-1.8758	2.1321	3.5488	0.4004	5.6844	0.0695	0.0686	-0.4569	-0.0039	0.0534	0.0884	0.4381	0.2243	-0.1228	0.2599	0.0504	0.0975	0.127	0.0015	0.3216	40.1	5.472	54.702
17	4.0242	-5.2527	-1.1564	10.514	0.1436	1.1783	-0.1041	-0.0267	-0.3319	0.1064	-0.0179	0.6348	0.1536	-0.0935	0.122	0.2463	-0.0425	-0.0148	0.1802	-0.011	0.1711	17.965	16.312	54.963
18	1.9305	0.303	0.4341	1.5553	-0.2252	2.0043	0.036	-0.3071	-0.0441	-0.1075	-0.0136	0.0947	0.0186	-0.0378	-0.0224	0.1424	-0.0259	0.0491	0.0645	-0.0129	0.0516	31.301	18.523	61.206
19	3.8349	0.6516	1.2549	1.9536	-0.1059	3.115	-0.1509	-0.1581	0.0701	-0.2027	0.0838	-0.2864	-0.3886	0.4152	0.0672	0.2261	-0.0447	0.0872	0.1123	-0.0182	0.0835	41.599	22.914	55.541
20	4.5162	2.0176	-0.1914	2.4391	0.9063	4.6568	0.1007	-0.5816	0.0203	0.1552	-0.2701	0.2881	0.0488	-0.3921	0.1694	0.2041	-0.0337	0.077	0.2821	0.0593	0.1908	23.807	14.143	72.952
21	2.3243	-0.2485	-0.6079	2.8684	1.3752	4.4518	0.0047	0.1987	0.0886	-1.3213	-0.4688	1.1383	-1.2379	-0.9302	0.4642	1.0777	0.2547	-0.6584	0.3773	-0.2509	0.8173	15.679	-14.595	99.393
22	1.1445	-0.3574	-0.9668	3.7041	2.9528	5.4068	-0.0659	0.0852	-0.2015	-1.4139	-0.2423	0.6675	-1.218	-0.1769	0.3082	0.9628	0.0721	-0.4308	0.1287	-0.0937	0.3437	25.583	-18.935	96.88
23	3.0991	1.1269	2.5012	5.0616	1.001	2.2437	0.3674	-0.2384	-0.4262	0.5605	-0.0653	-0.1003	0.5631	-0.1046	-0.302	0.5515	0.0309	-0.1553	0.1074	0.0643	0.2262	29.961	46.955	77.689
24	4.6072	1.485	-2.7774	1.353	-0.8485	5.5833	0.2215	0.014	0.6175	-0.0579	-0.101	0.6947	-0.2758	-0.8749	-0.1204	0.2913	-0.0444	-0.098	0.2916	-0.0706	0.3926	11.658	61.015	63.879
25	1.798	0.3816	0.7861	2.1939	1.1472	2.557	0.1881	-0.1121	0.0729	0.1817	-0.021	-0.0287	0.3712	-0.1124	-0.1672	0.1482	-0.0441	-0.0791	0.0171	0.0216	0.0716	26.723	61.574	74.056
26	2.3194	0.2643	0.5339	3.1794	1.1421	3.0641	0.1655	0.1284	0.0808	-0.0235	0.0882	-0.1679	0.2002	0.0743	-0.2537	0.1647	-0.0087	-0.0799	0.0251	0.0198	0.0784	28.107	59.748	68.856

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 56
2	X-RAY DIFFRACTION	2	A	57 - 69
3	X-RAY DIFFRACTION	3	A	70 - 165
4	X-RAY DIFFRACTION	4	A	166 - 220
5	X-RAY DIFFRACTION	5	A	221 - 283
6	X-RAY DIFFRACTION	6	B	2 - 48
7	X-RAY DIFFRACTION	7	B	49 - 111
8	X-RAY DIFFRACTION	8	B	112 - 183
9	X-RAY DIFFRACTION	9	B	184 - 274
10	X-RAY DIFFRACTION	10	B	275 - 284
11	X-RAY DIFFRACTION	11	C	0 - 17
12	X-RAY DIFFRACTION	12	C	18 - 80
13	X-RAY DIFFRACTION	13	C	81 - 241
14	X-RAY DIFFRACTION	14	C	242 - 270
15	X-RAY DIFFRACTION	15	C	271 - 276
16	X-RAY DIFFRACTION	16	D	-1 - 41
17	X-RAY DIFFRACTION	17	D	42 - 67
18	X-RAY DIFFRACTION	18	D	68 - 167
19	X-RAY DIFFRACTION	19	D	168 - 232
20	X-RAY DIFFRACTION	20	D	233 - 277
21	X-RAY DIFFRACTION	21	E	3 - 104
22	X-RAY DIFFRACTION	22	E	105 - 276
23	X-RAY DIFFRACTION	23	F	0 - 49
24	X-RAY DIFFRACTION	24	F	50 - 86
25	X-RAY DIFFRACTION	25	F	87 - 153
26	X-RAY DIFFRACTION	26	F	154 - 276

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