PDB-6s0u: The crystal structure of kanamycin B dioxygenase (KanJ) from Stre...

ID or keywords:

Entry

Database: PDB / ID: 6s0u

Title

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

Components

Kanamycin B dioxygenase

Keywords

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

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: 2.15 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_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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	6s0u_validation.pdf.gz	3.4 MB	Display	wwPDB validaton report
Full document	6s0u_full_validation.pdf.gz	3.4 MB	Display
Data in XML	6s0u_validation.xml.gz	69.5 KB	Display
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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s0/6s0u ftp://data.pdbj.org/pub/pdb/validation_reports/s0/6s0u	HTTPS FTP

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Related structure data

Related structure data	6s0rC 6s0sC 6s0tSC 6s0vC 6s0wC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6s0t-1 6s0s-5 6s0s-1 2h2w-d 6s0w-3 6s0r-4 6s0w-4 6s0v-6 6s0r-5 6s0v-4 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

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

1

A: Kanamycin B dioxygenase

hetero molecules

defined by author
31.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Kanamycin B dioxygenase

hetero molecules

defined by author
31.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Kanamycin B dioxygenase

hetero molecules

defined by author
31.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Kanamycin B dioxygenase

hetero molecules

defined by author
31.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Kanamycin B dioxygenase

hetero molecules

defined by author
31.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Kanamycin B dioxygenase

hetero molecules

defined by author
31.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	49.825, 183.691, 110.169
Angle α, β, γ (deg.)	90.00, 96.55, 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	HIS	HIS	A	A	2 - 275	4 - 277
2	1	ALA	ALA	HIS	HIS	B	B	2 - 275	4 - 277
1	2	ALA	ALA	HIS	HIS	A	A	2 - 275	4 - 277
2	2	ALA	ALA	HIS	HIS	C	C	2 - 275	4 - 277
1	3	ALA	ALA	HIS	HIS	A	A	2 - 275	4 - 277
2	3	ALA	ALA	HIS	HIS	D	D	2 - 275	4 - 277
1	4	ALA	ALA	HIS	HIS	A	A	2 - 275	4 - 277
2	4	ALA	ALA	HIS	HIS	E	E	2 - 275	4 - 277
1	5	ALA	ALA	ASP	ASP	A	A	2 - 274	4 - 276
2	5	ALA	ALA	ASP	ASP	F	F	2 - 274	4 - 276
1	6	ALA	ALA	HIS	HIS	B	B	2 - 275	4 - 277
2	6	ALA	ALA	HIS	HIS	C	C	2 - 275	4 - 277
1	7	ALA	ALA	HIS	HIS	B	B	2 - 275	4 - 277
2	7	ALA	ALA	HIS	HIS	D	D	2 - 275	4 - 277
1	8	ALA	ALA	LEU	LEU	B	B	2 - 276	4 - 278
2	8	ALA	ALA	LEU	LEU	E	E	2 - 276	4 - 278
1	9	ALA	ALA	ASP	ASP	B	B	2 - 274	4 - 276
2	9	ALA	ALA	ASP	ASP	F	F	2 - 274	4 - 276
1	10	MET	MET	HIS	HIS	C	C	1 - 275	3 - 277
2	10	MET	MET	HIS	HIS	D	D	1 - 275	3 - 277
1	11	ALA	ALA	HIS	HIS	C	C	2 - 275	4 - 277
2	11	ALA	ALA	HIS	HIS	E	E	2 - 275	4 - 277
1	12	MET	MET	ASP	ASP	C	C	1 - 274	3 - 276
2	12	MET	MET	ASP	ASP	F	F	1 - 274	3 - 276
1	13	ALA	ALA	HIS	HIS	D	D	2 - 275	4 - 277
2	13	ALA	ALA	HIS	HIS	E	E	2 - 275	4 - 277
1	14	MET	MET	ASP	ASP	D	D	1 - 274	3 - 276
2	14	MET	MET	ASP	ASP	F	F	1 - 274	3 - 276
1	15	ALA	ALA	ASP	ASP	E	E	2 - 274	4 - 276
2	15	ALA	ALA	ASP	ASP	F	F	2 - 274	4 - 276

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Kanamycin B dioxygenase / Kanamycin biosynthesis protein J Mass: 30872.049 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: 30872.049 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 , 6 types, 1178 molecules

#2: Chemical	ChemComp-AKG / 2-OXOGLUTARIC ACID Mass: 146.098 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₅H₆O₅ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-NI / NICKEL (II) ION Mass: 58.693 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ni / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na / Feature type: SUBJECT OF INVESTIGATION
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1161 / 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: 5.21 Å³/Da / Density % sol: 76.42 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 1:1 of 25% PEG4000, 0.2 M alpha-Ketoglutaric acid disodium salt dihydrate, 0.05 M bis-tris methane, 0.15 M NaCl 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: 2.14→45.73 Å / Num. obs: 105045 / % possible obs: 92.2 % / Redundancy: 3.9 % / B_iso Wilson estimate: 26.1 Å² / R_merge(I) obs: 0.179 / Χ²: 0.872 / Net I/σ(I): 6.2
Reflection shell	Resolution: 2.15→2.19 Å / R_merge(I) obs: 0.69 / Num. unique obs: 5177 / CC_1/2: 0.579 / Χ²: 0.876

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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: 2.15→45.73 Å / Cor.coef. F_o:F_c: 0.938 / Cor.coef. F_o:F_c free: 0.897 / SU B: 13.221 / SU ML: 0.191 / Cross valid method: THROUGHOUT / ESU R: 0.275 / ESU R Free: 0.214 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24429	4839	4.9 %	RANDOM
R_work	0.19581	-	-	-
obs	0.1982	93360	92.19 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 33.238 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.41 Å²	-0 Å²	0.47 Å²
2-	-	-1.2 Å²	-0 Å²
3-	-	-	1.46 Å²

Refinement step

Cycle: 1 / Resolution: 2.15→45.73 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12906	0	83	1161	14150

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.013	13482
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	12276
X-RAY DIFFRACTION	r_angle_refined_deg	1.54	1.649	18538
X-RAY DIFFRACTION	r_angle_other_deg	1.341	1.566	28534
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.29	5	1675
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.703	21.421	725
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.079	15	1970
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.155	15	106
X-RAY DIFFRACTION	r_chiral_restr	0.08	0.2	1711
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	15208
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2682
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	1.685	1.233	6652
X-RAY DIFFRACTION	r_mcbond_other	1.685	1.234	6651
X-RAY DIFFRACTION	r_mcangle_it	2.59	1.842	8316
X-RAY DIFFRACTION	r_mcangle_other	2.59	1.842	8317
X-RAY DIFFRACTION	r_scbond_it	2.392	1.426	6830
X-RAY DIFFRACTION	r_scbond_other	2.393	1.427	6831
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.545	2.055	10214
X-RAY DIFFRACTION	r_long_range_B_refined	6.562	15.76	14722
X-RAY DIFFRACTION	r_long_range_B_other	6.562	15.765	14723
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	8726	0.07
1	2	B	8726	0.07
2	1	A	8751	0.08
2	2	C	8751	0.08
3	1	A	8796	0.06
3	2	D	8796	0.06
4	1	A	8793	0.06
4	2	E	8793	0.06
5	1	A	8674	0.07
5	2	F	8674	0.07
6	1	B	8692	0.09
6	2	C	8692	0.09
7	1	B	8689	0.08
7	2	D	8689	0.08
8	1	B	8759	0.08
8	2	E	8759	0.08
9	1	B	8581	0.09
9	2	F	8581	0.09
10	1	C	8807	0.08
10	2	D	8807	0.08
11	1	C	8809	0.08
11	2	E	8809	0.08
12	1	C	8724	0.09
12	2	F	8724	0.09
13	1	D	8840	0.07
13	2	E	8840	0.07
14	1	D	8766	0.08
14	2	F	8766	0.08
15	1	E	8773	0.07
15	2	F	8773	0.07

LS refinement shell

Resolution: 2.15→2.206 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.295	307	-
R_work	0.239	5843	-
obs	-	-	78.52 %

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	5.6594	0.6661	1.697	5.59	2.465	4.8206	0.1684	0.2112	0.8643	-0.3481	-0.4057	0.7654	-0.6276	-0.5596	0.2373	0.3809	0.2266	-0.1467	0.3188	-0.1325	0.3827	27.176	56.263	64.617
2	3.7464	-2.3991	-1.1672	1.6993	0.8879	4.1861	0.1441	0.1033	0.3344	-0.2162	-0.1524	0.1266	-0.486	-0.3239	0.0083	0.4287	0.0913	-0.1956	0.3801	-0.1678	0.7549	29.287	54.605	69.011
3	3.247	-0.5225	-0.8174	0.795	1.3741	2.3956	-0.0612	0.2224	-0.1293	-0.0467	0.162	-0.067	-0.1182	0.2364	-0.1009	0.3721	0.0298	-0.0326	0.2599	-0.079	0.0444	47.374	38.867	56.338
4	1.2268	0.2414	0.3592	1.8026	0.5314	1.2785	0.0658	-0.0833	0.0651	-0.2035	-0.1891	0.269	-0.086	-0.1629	0.1233	0.2108	0.0525	-0.0387	0.2191	-0.0808	0.0544	35.396	41.485	68.546
5	2.8944	0.9734	-0.2393	5.3575	-3.2574	3.9086	-0.0866	0.1374	-0.0891	-0.1862	-0.1384	-0.504	0.0169	0.3436	0.2251	0.1968	0.0073	-0.0006	0.2058	-0.0558	0.1268	53.414	50.683	72.594
6	1.6117	-0.2765	-0.3749	2.5559	0.4991	1.1973	0.0689	-0.0103	0.0693	-0.1256	0.0578	-0.1944	-0.1594	0.1823	-0.1267	0.255	-0.0225	0.0475	0.2286	-0.0095	0.0321	43.658	26.499	130.772
7	6.4007	2.1748	-5.3815	3.4835	-3.0935	9.988	0.0994	0.1382	0.3944	-0.1478	-0.0143	0.0176	-0.0851	-0.5306	-0.0851	0.232	0.0624	-0.0385	0.1355	-0.0546	0.0938	23.26	35.994	144.675
8	0.9199	-0.5361	0.0041	1.9115	0.6203	1.4938	0.0172	-0.0326	-0.0666	0.12	0.046	0.0265	-0.0778	-0.0349	-0.0633	0.2169	-0.0105	0	0.1754	-0.0072	0.0085	31.79	20.27	141.302
9	1.2753	-0.0825	0.2742	1.0438	0.2396	1.1887	0.0358	-0.0027	-0.0216	0.0582	-0.035	0.0414	-0.1051	-0.0397	-0.0007	0.2169	0.0069	0.0127	0.161	0.0001	0.0025	30.153	20.389	140.127
10	3.0007	1.5598	0.5504	1.6824	0.5611	1.9639	0.0184	-0.1227	-0.3328	0.2786	0.0853	-0.4404	0.3602	0.2974	-0.1037	0.3055	0.1348	-0.1059	0.2329	-0.0375	0.1243	32.023	60.497	130.462
11	0.4226	0.4803	0.1239	1.7771	0.43	1.5528	0.032	-0.0746	0.042	0.2559	0.0781	0.0105	0.1924	-0.0107	-0.1102	0.2476	0.057	-0.0356	0.2003	-0.0122	0.0167	21.501	66.764	129.894
12	4.3085	-2.6589	0.3902	4.6144	1.2925	2.198	-0.1521	0.1355	0.5557	0.0071	0.0349	0.0236	-0.4343	-0.1676	0.1171	0.2087	0.0481	-0.0207	0.1908	0.0064	0.1512	18.641	82.737	117.959
13	0.6024	0.0045	-0.026	1.597	0.4593	1.35	0.0285	-0.0322	0.0459	0.1972	0.0362	-0.1684	0.2538	0.0188	-0.0646	0.1969	0.0242	-0.0607	0.1954	-0.0207	0.0333	23.305	66.896	129.36
14	6.7846	-0.5037	1.1759	5.547	0.2298	4.3347	0.1094	0.0338	-0.1714	0.6921	-0.1302	0.6256	0.7117	-0.406	0.0209	0.5105	-0.034	-0.0106	0.3227	-0.0248	0.0972	17.185	62.109	146.833
15	1.5613	0.564	-0.1971	1.6521	0.0381	1.3978	0.0226	0.0414	-0.3925	0.2235	0.0213	-0.0672	0.2144	-0.0188	-0.0438	0.2807	0.0111	0.0107	0.143	0.0026	0.1123	2.543	32.983	109.613
16	1.3869	0.0265	0.187	0.7161	0.0129	1.6693	0.0436	0.1578	-0.0896	0.1163	-0.0507	-0.0107	0.0366	-0.0607	0.0072	0.236	0.0027	0.0411	0.1586	-0.0037	0.0157	0.835	41.213	103.389
17	12.1262	2.4408	-0.5683	5.3768	0.4321	6.7366	-0.387	0.5147	0.7986	-0.4034	0.2161	0.3997	-0.6659	-0.2085	0.1708	0.2788	0.0355	0.0092	0.2336	0.0419	0.1142	-12.999	54.44	101.794
18	1.5414	0.1815	0.3683	1.3194	-0.2162	1.6677	0.0408	-0.0462	-0.0597	0.2543	-0.0439	0.0271	-0.0276	-0.1364	0.0031	0.2654	0.0044	0.0745	0.1717	-0.0113	0.0272	-3.884	42.267	110.051
19	5.3593	-1.8218	0.5064	1.5017	-0.9958	2.5371	-0.0027	0.4266	0.2014	-0.0794	-0.0637	-0.1943	0.2277	0.436	0.0665	0.2371	0.0583	0.039	0.2901	-0.0727	0.0699	11.258	36.125	90.481
20	2.0137	0.7285	0.2752	2.6071	-0.422	2.5978	-0.0294	-0.2106	0.1411	0.3034	-0.1053	-0.1114	-0.4337	-0.0269	0.1346	0.326	-0.0197	-0.1001	0.192	-0.0458	0.0506	14.084	16.852	78.131
21	5.499	2.1915	4.4957	7.5482	5.6161	10.5853	0.1794	0.2541	-0.1742	-0.1456	-0.2114	-0.1404	0.0802	0.1693	0.032	0.1496	0.0282	0.0491	0.1927	0.0999	0.1181	20.326	5.85	53.774
22	0.9787	-0.071	-0.0766	0.7921	-0.4699	1.3566	-0.046	-0.0237	-0.0747	0.0563	-0.007	-0.0353	-0.0754	-0.0106	0.053	0.2221	-0.0279	-0.0577	0.1453	0.033	0.0473	6.86	6.85	67.422
23	7.7128	1.4829	-1.9687	2.1057	-0.3057	1.624	-0.1257	-0.0146	-0.4805	0.0278	-0.0672	-0.3088	0.1768	0.1253	0.1929	0.1943	0.0439	-0.0479	0.1438	0.0807	0.1688	20.985	-7.496	72.016
24	0.0847	0.3799	-0.4028	15.4938	-23.1965	35.2766	-0.1367	0.3329	-0.2339	0.4408	1.7073	0.7959	-1.2093	-1.6615	-1.5706	1.6093	-0.4992	0.7847	1.7645	-0.5002	1.2994	24.211	-8.268	56.834
25	2.0283	-0.1413	0.8743	1.439	-0.5354	1.8225	0.1331	0.2845	-0.2405	-0.2772	-0.0574	0.169	0.4928	0.0905	-0.0758	0.3831	0.0284	-0.0251	0.2456	-0.0269	0.0667	1.837	69.443	86.268
26	1.2525	-0.1584	1.1586	0.5785	-0.3247	1.7503	0.0449	0.1772	0.1328	-0.0948	-0.0341	-0.0632	0.0675	0.3196	-0.0109	0.2226	0.0224	0.0317	0.2547	0.0183	0.061	11.309	83.484	93.502
27	1.1932	-0.674	0.4095	1.335	-0.1306	1.7668	0.0173	-0.1084	-0.0546	0.0516	0.0551	0.0837	0.1675	-0.0321	-0.0725	0.1848	-0.008	0.0235	0.1629	0.0034	0.0251	0.946	79.263	100.433
28	4.7997	-1.8549	-2.0116	3.782	1.5035	1.894	0.0128	0.2094	0.4612	-0.4297	-0.0326	-0.3195	-0.1255	0.4463	0.0198	0.2694	-0.0321	0.0193	0.4235	0.1509	0.1217	13.971	91.124	80.443
29	33.0653	2.9362	34.4864	0.3176	3.0643	36.2463	1.4983	2.3757	-1.6969	0.153	0.4115	-0.1455	0.9242	2.4085	-1.9098	1.6034	0.3757	0.7223	0.8441	0.0583	2.2842	26.516	92.162	89.156

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 22
2	X-RAY DIFFRACTION	2	A	23 - 48
3	X-RAY DIFFRACTION	3	A	49 - 80
4	X-RAY DIFFRACTION	4	A	81 - 239
5	X-RAY DIFFRACTION	5	A	240 - 277
6	X-RAY DIFFRACTION	6	B	2 - 45
7	X-RAY DIFFRACTION	7	B	46 - 67
8	X-RAY DIFFRACTION	8	B	68 - 180
9	X-RAY DIFFRACTION	9	B	181 - 276
10	X-RAY DIFFRACTION	10	C	1 - 65
11	X-RAY DIFFRACTION	11	C	66 - 175
12	X-RAY DIFFRACTION	12	C	176 - 193
13	X-RAY DIFFRACTION	13	C	194 - 255
14	X-RAY DIFFRACTION	14	C	256 - 276
15	X-RAY DIFFRACTION	15	D	-1 - 67
16	X-RAY DIFFRACTION	16	D	68 - 176
17	X-RAY DIFFRACTION	17	D	177 - 190
18	X-RAY DIFFRACTION	18	D	191 - 239
19	X-RAY DIFFRACTION	19	D	240 - 276
20	X-RAY DIFFRACTION	20	E	1 - 45
21	X-RAY DIFFRACTION	21	E	46 - 69
22	X-RAY DIFFRACTION	22	E	70 - 238
23	X-RAY DIFFRACTION	23	E	239 - 269
24	X-RAY DIFFRACTION	24	E	270 - 276
25	X-RAY DIFFRACTION	25	F	1 - 48
26	X-RAY DIFFRACTION	26	F	49 - 155
27	X-RAY DIFFRACTION	27	F	156 - 239
28	X-RAY DIFFRACTION	28	F	240 - 269
29	X-RAY DIFFRACTION	29	F	270 - 275

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