PDB-6s0r: The crystal structure of kanamycin B dioxygenase (KanJ) from Stre...

ID or keywords:

Entry

Database: PDB / ID: 6s0r

Title

The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus complex with nickel, sulfate and chloride

Components

Kanamycin B dioxygenase

Keywords

ANTIBIOTIC / non-heme iron dioxygenase / alpha-ketoglutarate dioxygenase / Kanamycin biosynthesis / KanJ / kanamycin OXIDOREDUCTASE

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: 2.5 Å

Authors

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

Funding support

Poland,

United States, 2items

Organization	Grant number	Country
Polish National Science Centre	2014/15/B/NZ1/03331	Poland
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	R01-GM117325-01	United States

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.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	Jun 19, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / 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

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s0/6s0r ftp://data.pdbj.org/pub/pdb/validation_reports/s0/6s0r	HTTPS FTP

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Related structure data

Related structure data	6s0sC 6s0tC 6s0uC 6s0vC 6s0wC C: citing same article (ref.)
Similar structure data	6s0w-2 4u5i-2 1lzk-d 1jji-3 4okm-3 6s0v-2 4gdj-4 6s0s-5 4nbj-4 6s0u-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) 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

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

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

193 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
32.3 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
32.1 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
32.2 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
32.3 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
32.2 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
32.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	50.368, 184.213, 110.148
Angle α, β, γ (deg.)	90.00, 94.23, 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	MET	MET	PHE	PHE	A	A	1 - 282	4 - 285
2	1	MET	MET	PHE	PHE	B	B	1 - 282	4 - 285
1	2	MET	MET	HIS	HIS	A	A	1 - 275	4 - 278
2	2	MET	MET	HIS	HIS	C	C	1 - 275	4 - 278
1	3	MET	MET	LEU	LEU	A	A	1 - 276	4 - 279
2	3	MET	MET	LEU	LEU	D	D	1 - 276	4 - 279
1	4	ALA	ALA	HIS	HIS	A	A	2 - 275	5 - 278
2	4	ALA	ALA	HIS	HIS	E	E	2 - 275	5 - 278
1	5	MET	MET	LEU	LEU	A	A	1 - 276	4 - 279
2	5	MET	MET	LEU	LEU	F	F	1 - 276	4 - 279
1	6	MET	MET	HIS	HIS	B	B	1 - 275	4 - 278
2	6	MET	MET	HIS	HIS	C	C	1 - 275	4 - 278
1	7	MET	MET	LEU	LEU	B	B	1 - 276	4 - 279
2	7	MET	MET	LEU	LEU	D	D	1 - 276	4 - 279
1	8	ALA	ALA	HIS	HIS	B	B	2 - 275	5 - 278
2	8	ALA	ALA	HIS	HIS	E	E	2 - 275	5 - 278
1	9	MET	MET	LEU	LEU	B	B	1 - 276	4 - 279
2	9	MET	MET	LEU	LEU	F	F	1 - 276	4 - 279
1	10	SER	SER	HIS	HIS	C	C	-2 - 275	1 - 278
2	10	SER	SER	HIS	HIS	D	D	-2 - 275	1 - 278
1	11	ALA	ALA	HIS	HIS	C	C	2 - 275	5 - 278
2	11	ALA	ALA	HIS	HIS	E	E	2 - 275	5 - 278
1	12	ALA	ALA	HIS	HIS	C	C	0 - 275	3 - 278
2	12	ALA	ALA	HIS	HIS	F	F	0 - 275	3 - 278
1	13	ALA	ALA	HIS	HIS	D	D	2 - 275	5 - 278
2	13	ALA	ALA	HIS	HIS	E	E	2 - 275	5 - 278
1	14	ALA	ALA	LEU	LEU	D	D	0 - 276	3 - 279
2	14	ALA	ALA	LEU	LEU	F	F	0 - 276	3 - 279
1	15	ALA	ALA	HIS	HIS	E	E	2 - 275	5 - 278
2	15	ALA	ALA	HIS	HIS	F	F	2 - 275	5 - 278

NCS ensembles :

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

#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 (E. coli) / References: UniProt: Q6L732, kanamycin B dioxygenase
#2: 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
#3: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: SO₄ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl / Feature type: SUBJECT OF INVESTIGATION
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 757 / Source method: isolated from a natural source / Formula: H₂O
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: 5.3 Å³/Da / Density % sol: 76.83 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 1:1 of 28% PEG4000 (w/v), 0.5 M lithium sulfate, 0.1 M HEPES, 0.1 M sodium acetate 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: 21-ID-D / Wavelength: 1.48484 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Mar 10, 2017 / Details: Bimorph K-B pair
Radiation	Monochromator: C111 / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.48484 Å / Relative weight: 1
Reflection	Resolution: 2.5→50 Å / Num. obs: 123338 / % possible obs: 87.54 % / Observed criterion σ(I): -3 / Redundancy: 5.8 % / B_iso Wilson estimate: 37.7 Å² / R_merge(I) obs: 0.102 / Χ²: 1.19 / Net I/σ(I): 6.7
Reflection shell	Resolution: 2.5→2.54 Å / R_merge(I) obs: 0.977 / Num. unique obs: 6035 / CC_1/2: 0.451

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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 / Resolution: 2.5→47.22 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.931 / SU B: 16.103 / SU ML: 0.194 / Cross valid method: THROUGHOUT / ESU R: 1.479 / ESU R Free: 0.273 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20772	3043	5 %	RANDOM
R_work	0.16972	-	-	-
obs	0.17165	57296	87.54 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 47.372 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.78 Å²	0 Å²	0.62 Å²
2-	-	0.09 Å²	-0 Å²
3-	-	-	0.6 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→47.22 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13061	0	112	757	13930

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.013	13661
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	12343
X-RAY DIFFRACTION	r_angle_refined_deg	1.426	1.645	18769
X-RAY DIFFRACTION	r_angle_other_deg	1.23	1.566	28677
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.379	5	1695
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.864	21.536	716
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.888	15	1974
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.279	15	104
X-RAY DIFFRACTION	r_chiral_restr	0.066	0.2	1734
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	15249
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2715
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	1.277	2.359	6735
X-RAY DIFFRACTION	r_mcbond_other	1.272	2.358	6734
X-RAY DIFFRACTION	r_mcangle_it	2.213	3.529	8415
X-RAY DIFFRACTION	r_mcangle_other	2.213	3.531	8416
X-RAY DIFFRACTION	r_scbond_it	1.501	2.536	6926
X-RAY DIFFRACTION	r_scbond_other	1.318	2.46	6820
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.133	3.637	10212
X-RAY DIFFRACTION	r_long_range_B_refined	5.148	27.374	13989
X-RAY DIFFRACTION	r_long_range_B_other	4.983	27.175	13856
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	8926	0.07
1	2	B	8926	0.07
2	1	A	8702	0.07
2	2	C	8702	0.07
3	1	A	8822	0.05
3	2	D	8822	0.05
4	1	A	8693	0.05
4	2	E	8693	0.05
5	1	A	8813	0.05
5	2	F	8813	0.05
6	1	B	8693	0.07
6	2	C	8693	0.07
7	1	B	8732	0.07
7	2	D	8732	0.07
8	1	B	8674	0.06
8	2	E	8674	0.06
9	1	B	8755	0.07
9	2	F	8755	0.07
10	1	C	8727	0.08
10	2	D	8727	0.08
11	1	C	8699	0.07
11	2	E	8699	0.07
12	1	C	8725	0.07
12	2	F	8725	0.07
13	1	D	8686	0.06
13	2	E	8686	0.06
14	1	D	8773	0.07
14	2	F	8773	0.07
15	1	E	8688	0.06
15	2	F	8688	0.06

LS refinement shell

Resolution: 2.501→2.566 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.307	146	-
R_work	0.276	3080	-
obs	-	-	63.97 %

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	3.5458	-1.2221	-1.098	2.289	-0.021	7.2775	0.1744	0.0161	0.5879	-0.1245	-0.0774	0.5136	-0.5789	-0.2927	-0.097	0.1374	0.1317	-0.0003	0.1877	-0.0113	0.3838	30.949	54.724	68.131
2	5.7766	-3.3316	-1.6359	15.6312	2.5429	2.5435	-0.028	0.0092	-0.081	0.1694	0.2286	-0.4421	0.1895	0.1976	-0.2006	0.133	0	0.0012	0.1819	-0.0052	0.0398	51.433	41.925	54.46
3	1.0663	0.1716	-0.0951	1.8237	-0.1648	3.2208	0.0756	-0.0957	0.0853	-0.1938	-0.0733	0.0293	0.0678	0.0629	-0.0023	0.0586	0.0492	0.0208	0.1421	0.0007	0.0246	42.129	43.271	68.413
4	2.117	0.5608	0.9149	3.2719	-0.3264	3.3605	0.1237	-0.0986	-0.1087	-0.0943	-0.0717	-0.1393	0.2474	0.0188	-0.0519	0.0831	0.0511	0.0101	0.0944	-0.0077	0.0275	41.504	41.768	71.166
5	1.6116	-0.0964	-1.7289	4.639	0.4573	3.0824	0.0662	0.0431	0.0618	-0.1503	0.0424	-0.266	-0.1881	0.0923	-0.1086	0.0707	-0.0024	0.0124	0.1098	-0.0061	0.0374	48.275	26.501	131.562
6	3.5653	0.2435	-3.1356	4.229	-4.0809	14.5499	0.0555	-0.1849	-0.0053	0.0833	0.0137	0.1378	0.1968	-0.5439	-0.0691	0.1092	0.0087	0.0327	0.1039	-0.049	0.1548	28.113	34.411	147.52
7	1.6294	-0.0527	0.0456	2.08	0.2429	1.7179	0.1057	-0.1379	-0.1657	0.3102	-0.0036	0.1029	0.016	-0.0538	-0.1021	0.0977	-0.0219	0.0028	0.0167	0.0176	0.0286	39.974	19.661	143.785
8	3.9065	0.0483	0.2472	4.9507	-1.069	1.9367	0.1374	0.1524	0.0206	-0.127	0.075	0.7551	-0.0398	-0.4108	-0.2125	0.0828	0.0473	-0.027	0.2157	0.0416	0.1379	23.636	21.612	134.271
9	14.5565	5.3221	12.983	2.0947	5.4268	14.7141	-0.2414	-0.4306	-0.6127	-0.053	-0.0167	-0.0451	0.0444	0.2659	0.2582	0.3636	0.05	-0.0029	0.3765	0.059	0.3872	11.746	21.204	143.395
10	7.4337	2.7512	-0.2631	16.2	6.7524	6.8245	-0.0535	0.7344	0.0667	-0.9923	-0.1709	-0.2114	-0.3429	0.5882	0.2243	0.1635	0.0338	0.0104	0.406	0.0228	0.3846	40.23	63.852	116.972
11	2.0599	0.8261	1.5675	3.6076	2.671	3.4254	0.0067	0.0664	0.1093	0.7769	-0.1755	-0.572	0.4913	0.9015	0.1688	0.5186	0.136	-0.3601	1.1305	0.3629	0.5567	41	63.054	134.414
12	1.8989	1.5759	0.7592	3.0751	0.1936	3.9639	0.0718	-0.2538	0.0254	0.6911	-0.1908	0.1063	0.4579	-0.1127	0.1191	0.5	0.1084	-0.0155	0.1572	-0.0511	0.0604	21.875	59.494	135.046
13	1.0601	-0.0436	-0.011	2.4457	-0.0117	3.746	0.0464	-0.0512	0.1109	0.6048	-0.1691	-0.0874	-0.0664	0.1803	0.1227	0.2515	0.0137	-0.0983	0.1184	-0.0374	0.0856	26.108	69.811	129.107
14	12.1623	-1.3217	7.7881	1.998	1.6525	8.3796	0.3712	0.1441	-1.5537	0.3888	-0.2745	0.822	0.6742	-0.2806	-0.0967	1.1529	-0.2416	0.1131	0.5645	-0.1475	0.7042	13.292	57.9	145.774
15	3.9794	-1.0106	-1.5778	11.8932	6.193	11.9442	0.005	0.0655	-0.2562	-0.1338	0.1775	-0.43	0.4882	0.0625	-0.1824	0.2295	-0.045	0.022	0.1365	0.0828	0.1203	-0.527	29.107	114.236
16	3.2168	0.5592	-0.0531	2.1477	0.1045	2.6584	-0.0216	0.1862	-0.1665	-0.0764	-0.0074	-0.3296	0.0401	0.3853	0.0289	0.184	0.0343	0.0117	0.1792	0.0315	0.0618	10.981	38.414	106.819
17	1.92	-0.3568	0.7653	1.2541	-0.5506	3.1359	0.0072	0.2169	-0.0228	0.1083	-0.0351	-0.0659	-0.0556	-0.1654	0.028	0.1069	0.0199	0.031	0.0507	0.0024	0.0192	0.253	40.517	104.355
18	2.0187	-3.3789	-1.9499	6.4856	1.5204	9.6528	-0.0377	0.2079	0.2113	-0.0525	-0.3672	-0.1196	-0.9875	-0.3118	0.4049	0.5082	0.1347	-0.2221	0.2725	0.1152	0.6103	-11.09	53.665	102.726
19	1.8578	0.149	0.5265	1.7034	-0.7609	3.9334	-0.0132	0.2938	-0.0728	-0.0185	-0.0637	-0.2292	0.0478	0.1183	0.0768	0.1022	0.0172	0.0299	0.0595	0.0005	0.0434	5.948	39.678	102.091
20	10.9208	-4.0774	-0.3191	8.3675	-1.1745	9.1307	0.037	-0.1236	-0.38	0.1944	0.1466	-0.0524	-0.7017	0.2886	-0.1837	0.5077	-0.2382	-0.0797	0.2003	-0.0461	0.2797	22.501	18.444	74.158
21	1.725	-0.6386	-1.0474	2.1821	1.2427	6.9093	0.0991	-0.0501	-0.0504	-0.0452	0.0592	-0.0834	-0.251	0.6373	-0.1584	0.292	-0.1041	-0.14	0.2259	0.077	0.3067	20.968	9.296	63.723
22	0.5987	-0.1491	-0.3435	0.7983	0.0579	3.5173	0.0696	-0.029	-0.1803	0.3554	-0.0392	-0.1156	-0.1382	0.3631	-0.0303	0.4697	-0.0625	-0.1749	0.1864	0.0881	0.201	13.982	4.775	66.574
23	0.4188	0.0619	0.0745	2.1193	-0.4898	4.3799	0.191	-0.1079	-0.0124	0.2373	0.1244	0.4654	-0.1809	-0.3749	-0.3155	0.4457	-0.0511	-0.0806	0.1668	0.1037	0.1991	6.168	9.684	66.949
24	7.8368	1.5131	-1.9796	3.5865	-0.5482	3.3972	-0.1313	0.1175	-0.5745	0.1893	-0.1899	-0.7317	0.4486	0.9751	0.3212	0.4192	0.089	-0.1911	0.4251	0.1256	0.3953	25.964	-8.307	68.386
25	2.204	-0.5651	2.4102	2.8684	-0.5768	2.759	0.4545	0.2822	-0.5117	-0.3444	0.0196	0.1264	0.6349	0.2225	-0.4741	0.6043	-0.0321	-0.2276	0.1496	-0.1029	0.3534	7.377	69.802	86.532
26	5.31	-0.1285	-1.3814	7.6016	9.5624	20.3878	0.1345	-0.1	0.4587	-0.2214	0.0766	-0.623	-0.6668	0.9427	-0.2111	0.1117	0.0703	-0.0331	0.2501	0.0367	0.2567	29.003	82.157	100.347
27	1.556	-0.7791	0.8643	2.5562	-1.0111	3.0347	0.271	0.1119	-0.0755	-0.2648	-0.0265	0.0136	0.3124	0.2781	-0.2444	0.1018	0.0341	-0.0808	0.0342	-0.0398	0.1204	12.791	84.008	92.84
28	3.4885	-0.7476	0.9578	2.9535	-0.6034	4.1115	0.0375	-0.3925	-0.1717	0.2867	0.289	0.5468	0.1706	-0.4955	-0.3265	0.1787	-0.0193	-0.0837	0.0953	0.0923	0.2268	4.031	79.207	101.978
29	5.2865	-1.0646	-0.5155	3.3432	0.3188	3.2648	0.2069	0.5522	0.3147	-0.5503	-0.0942	-0.4823	0.1511	0.6261	-0.1126	0.2688	0.078	0.0069	0.2915	-0.0134	0.1681	19.192	90.29	83.356

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 48
2	X-RAY DIFFRACTION	2	A	49 - 69
3	X-RAY DIFFRACTION	3	A	70 - 167
4	X-RAY DIFFRACTION	4	A	168 - 284
5	X-RAY DIFFRACTION	5	B	1 - 45
6	X-RAY DIFFRACTION	6	B	46 - 70
7	X-RAY DIFFRACTION	7	B	71 - 231
8	X-RAY DIFFRACTION	8	B	232 - 278
9	X-RAY DIFFRACTION	9	B	279 - 284
10	X-RAY DIFFRACTION	10	C	-2 - 11
11	X-RAY DIFFRACTION	11	C	12 - 50
12	X-RAY DIFFRACTION	12	C	51 - 112
13	X-RAY DIFFRACTION	13	C	113 - 267
14	X-RAY DIFFRACTION	14	C	268 - 276
15	X-RAY DIFFRACTION	15	D	-1 - 21
16	X-RAY DIFFRACTION	16	D	22 - 96
17	X-RAY DIFFRACTION	17	D	97 - 174
18	X-RAY DIFFRACTION	18	D	175 - 191
19	X-RAY DIFFRACTION	19	D	192 - 276
20	X-RAY DIFFRACTION	20	E	2 - 22
21	X-RAY DIFFRACTION	21	E	23 - 69
22	X-RAY DIFFRACTION	22	E	70 - 176
23	X-RAY DIFFRACTION	23	E	177 - 238
24	X-RAY DIFFRACTION	24	E	239 - 273
25	X-RAY DIFFRACTION	25	F	1 - 50
26	X-RAY DIFFRACTION	26	F	51 - 69
27	X-RAY DIFFRACTION	27	F	70 - 157
28	X-RAY DIFFRACTION	28	F	158 - 231
29	X-RAY DIFFRACTION	29	F	232 - 275

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