PDB-6s0t: The crystal structure of kanamycin B dioxygenase (KanJ) from Stre...

ID or keywords:

Entry

Database: PDB / ID: 6s0t

Title

The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, sulfate, soaked with iodide

Components

Kanamycin B dioxygenase

Keywords

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

Function / homology

kanamycin B dioxygenase / : / kanamycin biosynthetic process / Phytanoyl-CoA dioxygenase / Phytanoyl-CoA dioxygenase (PhyH) / 2-oxoglutarate-dependent dioxygenase activity / IODIDE ION / NICKEL (II) ION / Kanamycin B dioxygenase

Function and homology information

Biological species

Streptomyces kanamyceticus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

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

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Related structure data

Related structure data	6s0rSC 6s0sC 6s0uC 6s0vC 6s0wC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6s0u-1 6s0s-5 2h2w-d 6s0s-1 6s0w-3 6s0u-2 6s0r-4 6s0u-6 6s0s-4 6s0w-2 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

6s0rSC

S: Starting model for refinement

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

194 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
32.2 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
32.3 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
32.3 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
32.3 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)	50.614, 186.468, 110.828
Angle α, β, γ (deg.)	90.00, 95.74, 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	LEU	LEU	A	A	2 - 276	5 - 279
2	1	ALA	ALA	LEU	LEU	B	B	2 - 276	5 - 279
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	HIS	HIS	A	A	2 - 275	5 - 278
2	3	ALA	ALA	HIS	HIS	D	D	2 - 275	5 - 278
1	4	ALA	ALA	ASP	ASP	A	A	2 - 272	5 - 275
2	4	ALA	ALA	ASP	ASP	E	E	2 - 272	5 - 275
1	5	ALA	ALA	ASP	ASP	A	A	2 - 274	5 - 277
2	5	ALA	ALA	ASP	ASP	F	F	2 - 274	5 - 277
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	HIS	HIS	B	B	2 - 275	5 - 278
2	7	ALA	ALA	HIS	HIS	D	D	2 - 275	5 - 278
1	8	ALA	ALA	ASP	ASP	B	B	2 - 272	5 - 275
2	8	ALA	ALA	ASP	ASP	E	E	2 - 272	5 - 275
1	9	ALA	ALA	ASP	ASP	B	B	2 - 274	5 - 277
2	9	ALA	ALA	ASP	ASP	F	F	2 - 274	5 - 277
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	ALA	ALA	ASP	ASP	C	C	0 - 272	3 - 275
2	11	ALA	ALA	ASP	ASP	E	E	0 - 272	3 - 275
1	12	MET	MET	ASP	ASP	C	C	1 - 274	4 - 277
2	12	MET	MET	ASP	ASP	F	F	1 - 274	4 - 277
1	13	ALA	ALA	ASP	ASP	D	D	0 - 272	3 - 275
2	13	ALA	ALA	ASP	ASP	E	E	0 - 272	3 - 275
1	14	MET	MET	ASP	ASP	D	D	1 - 274	4 - 277
2	14	MET	MET	ASP	ASP	F	F	1 - 274	4 - 277
1	15	MET	MET	ASP	ASP	E	E	1 - 272	4 - 275
2	15	MET	MET	ASP	ASP	F	F	1 - 272	4 - 275

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 BL21(DE3) (bacteria) / Variant (production host): MAGIC / 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.: 23 / Source method: obtained synthetically / Formula: SO₄ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-IOD / IODIDE ION Mass: 126.904 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: I / Feature type: SUBJECT OF INVESTIGATION
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1627 / 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: 2.72 Å³/Da / Density % sol: 54.84 %
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; soaked with 0.1 M potassium iodide

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 9, 2017 / Details: beryllium lens
Radiation	Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.1→50 Å / Num. obs: 118025 / % possible obs: 96.42 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / B_iso Wilson estimate: 29.7 Å² / CC_1/2: 0.754 / R_merge(I) obs: 0.063 / Χ²: 0.994 / Net I/σ(I): 9.6
Reflection shell	Resolution: 2.1→2.14 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.666 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 5861 / CC_1/2: 0.829 / Χ²: 0.815 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6S0R

6s0r

Resolution: 2.1→50 Å / Cor.coef. F_o:F_c: 0.959 / Cor.coef. F_o:F_c free: 0.941 / SU B: 9.033 / SU ML: 0.127 / Cross valid method: THROUGHOUT / ESU R: 0.203 / ESU R Free: 0.164 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20424	5621	4.9 %	RANDOM
R_work	0.1692	-	-	-
obs	0.17091	108651	96.42 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 35.984 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.34 Å²	0 Å²	0.48 Å²
2-	-	0.09 Å²	-0 Å²
3-	-	-	0.15 Å²

Refinement step

Cycle: 1 / Resolution: 2.1→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12937	0	123	1627	14687

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	13735
X-RAY DIFFRACTION	r_bond_other_d	0.006	0.02	12469
X-RAY DIFFRACTION	r_angle_refined_deg	1.515	1.981	18969
X-RAY DIFFRACTION	r_angle_other_deg	0.97	3	29010
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.268	5	1745
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.777	23.498	626
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.268	15	2019
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.016	15	110
X-RAY DIFFRACTION	r_chiral_restr	0.091	0.2	2154
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	15339
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2635
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	1.352	1.288	6747
X-RAY DIFFRACTION	r_mcbond_other	1.352	1.288	6746
X-RAY DIFFRACTION	r_mcangle_it	2.217	1.923	8449
X-RAY DIFFRACTION	r_mcangle_other	2.217	1.924	8450
X-RAY DIFFRACTION	r_scbond_it	1.91	1.5	6988
X-RAY DIFFRACTION	r_scbond_other	1.653	1.431	6893
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.547	2.089	10336
X-RAY DIFFRACTION	r_long_range_B_refined	7.072	20.052	15214
X-RAY DIFFRACTION	r_long_range_B_other	6.921	18.972	14755
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded	15.532	5	8

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	17938	0.07
1	2	B	17938	0.07
2	1	A	18010	0.06
2	2	C	18010	0.06
3	1	A	17876	0.07
3	2	D	17876	0.07
4	1	A	17764	0.06
4	2	E	17764	0.06
5	1	A	17952	0.05
5	2	F	17952	0.05
6	1	B	17742	0.06
6	2	C	17742	0.06
7	1	B	17562	0.06
7	2	D	17562	0.06
8	1	B	17586	0.05
8	2	E	17586	0.05
9	1	B	17676	0.06
9	2	F	17676	0.06
10	1	C	17672	0.07
10	2	D	17672	0.07
11	1	C	17712	0.06
11	2	E	17712	0.06
12	1	C	17742	0.06
12	2	F	17742	0.06
13	1	D	17506	0.06
13	2	E	17506	0.06
14	1	D	17722	0.06
14	2	F	17722	0.06
15	1	E	17556	0.05
15	2	F	17556	0.05

LS refinement shell

Resolution: 2.101→2.155 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.281	278	-
R_work	0.238	5655	-
obs	-	-	68.75 %

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	3.466	-0.1487	-1.8583	1.7909	1.8434	3.6124	0.1013	0.0165	0.5028	-0.5089	-0.1647	0.2938	-0.6907	-0.4231	0.0634	0.2804	0.1095	-0.1169	0.1716	-0.0155	0.2147	36.924	50.419	63.58
2	1.1504	0.394	-0.3373	1.8206	0.669	2.2704	0.0039	-0.137	0.173	-0.3339	-0.206	0.1004	-0.285	-0.2354	0.2022	0.1076	0.0632	-0.0301	0.1287	-0.0455	0.068	39.664	43.883	69.068
3	7.8373	-0.4572	1.9162	4.7253	0.6968	5.1212	0.1899	-0.3614	-0.7179	0.1904	-0.3372	0.4388	0.7902	-0.4321	0.1474	0.1536	-0.0971	0.0359	0.3055	-0.068	0.134	29.201	30.013	78.01
4	1.3734	0.2657	-0.2866	2.077	0.5955	2.7497	0.0018	-0.1651	0.2366	-0.3188	-0.1892	0.0355	-0.3023	-0.2094	0.1875	0.1008	0.0736	-0.0216	0.0816	-0.0434	0.0902	41.72	46.152	70.105
5	39.9997	9.8652	20.7324	10.9872	10.983	14.7846	-0.3061	0.3351	-0.4022	-0.4196	0.7127	-0.3692	-0.3776	0.6783	-0.4066	0.4602	0.0369	0.1028	0.5887	0.028	0.4344	59.18	43.978	63.659
6	1.4772	0.4242	-0.5507	1.1354	0.0929	2.1024	0.2031	0.0576	0.2665	-0.0227	-0.0225	-0.0177	-0.329	0.0008	-0.1805	0.0869	-0.0233	0.057	0.056	-0.0098	0.0809	38.415	30.523	136.872
7	1.0463	0.2036	0.2293	1.7389	-0.176	1.4792	0.0839	-0.0279	-0.0977	0.2635	0.0492	0.2405	-0.1303	-0.1295	-0.133	0.0825	-0.0137	0.0613	0.0421	-0.0023	0.0844	33.044	21.546	143.341
8	15.0229	-10.0934	-3.4772	15.7368	1.7978	12.9054	-0.1917	-0.531	-0.819	0.8353	0.1017	0.1858	0.5049	0.2893	0.0901	0.225	-0.0728	-0.0384	0.0685	0.0057	0.2011	37.729	4.635	151.512
9	0.9744	0.0048	-0.0025	2.0378	-0.5801	1.3609	0.1092	0.0852	-0.0752	0.1994	0.055	0.1933	-0.0798	-0.0908	-0.1641	0.0684	-0.0099	0.0446	0.0387	-0.0145	0.0641	33.341	20.759	141.391
10	20.747	3.9973	9.8717	1.8603	2.394	5.8703	0.5374	-0.7641	0.269	0.3543	-0.4523	-0.0671	0.2552	-0.1867	-0.085	0.3198	-0.0113	0.0449	0.3823	-0.0115	0.31	11.158	25.308	144.459
11	2.5479	2.0374	0.2583	3.049	0.1991	2.6463	0.0814	-0.2732	-0.0934	0.5091	-0.1594	-0.4453	0.3989	0.314	0.0781	0.3233	0.0663	-0.1186	0.1045	-0.0107	0.1408	29.454	60.726	131.885
12	0.7955	0.2024	0.0303	2.5994	0.2531	2.1771	0.0438	-0.0906	0.0587	0.6126	-0.0549	-0.0216	0.1344	-0.0476	0.0111	0.2259	0.0064	-0.06	0.0322	-0.0091	0.052	22.339	68.124	131.542
13	5.9286	0.2293	-2.4876	8.3917	1.6081	9.508	0.187	-0.2398	0.8309	0.3269	-0.13	0.4951	-0.831	-0.6163	-0.0571	0.1968	0.0564	-0.0339	0.1205	-0.038	0.2469	17.704	83.169	120.36
14	1.0721	-0.0468	0.0421	2.8097	0.3367	2.0979	0.089	-0.1458	0.0878	0.74	-0.0829	-0.0696	0.2187	-0.0281	-0.0062	0.2921	-0.0294	-0.0747	0.0388	-0.0134	0.0609	22.822	67.641	134.227
15	0.0724	0.3604	-0.9725	7.8526	-5.5447	17.0113	0.0725	0.1005	0.0308	0.6544	0.7388	0.8866	0.6674	-1.3649	-0.8114	0.861	-0.0135	0.0798	0.7469	-0.0412	0.8691	7.232	56.721	143.436
16	4.6664	0.4646	0.8135	13.7077	4.1117	10.7126	0.031	0.1457	-0.3154	-0.3967	0.187	-0.3803	0.4391	0.1304	-0.218	0.1803	-0.0689	0.0379	0.1271	0.0342	0.0886	-4.685	30.748	116.551
17	5.8163	2.3776	0.6346	2.8793	0.0478	1.9258	-0.0354	0.109	-0.3379	-0.0214	0.0218	-0.2194	0.1916	0.1446	0.0136	0.1142	0.0099	0.0413	0.1571	-0.0213	0.039	5.272	36.595	108.882
18	1.1994	-0.1233	0.5474	1.0093	-0.3391	2.7276	0.0007	0.2349	-0.0236	0.0592	-0.0906	-0.0292	0.0565	0.1342	0.0898	0.0455	-0.0375	0.0335	0.1093	-0.0203	0.0348	1.414	40.965	104.687
19	2.6221	-0.2728	1.2433	1.4371	-0.6185	3.3253	-0.1327	0.0899	0.1281	0.2557	0.0632	0.1944	-0.3959	-0.3817	0.0694	0.1255	0.0018	0.0507	0.1184	-0.0184	0.057	-8.071	45.997	110.031
20	7.05	-2.3959	0.9877	2.7083	-1.5512	3.8225	-0.0379	0.3414	0.1791	-0.1176	-0.1498	-0.3221	0.2268	0.5942	0.1877	0.0944	0.0322	0.0636	0.2799	-0.0391	0.0866	9.941	37.193	92.449
21	5.2906	1.6613	2.0664	2.4426	0.3804	17.2392	-0.1028	-0.2257	0.3138	0.1188	0.0387	-0.1327	-0.6877	-0.0017	0.0642	0.2851	-0.1113	0	0.1585	-0.0463	0.2358	14.401	22.098	72.528
22	0.5617	1.0564	0.6172	2.7853	0.0671	4.3504	0.1317	0.0088	-0.135	0.4465	0.0646	-0.5895	-0.0207	0.7875	-0.1962	0.5035	-0.0692	-0.17	0.4533	-0.1413	0.3497	22.027	13.396	76.882
23	0.6934	-0.0996	-0.2434	1.5385	-0.5791	2.7921	0.0512	-0.0013	-0.0956	0.1327	-0.0201	-0.1828	0.148	0.4153	-0.0312	0.2643	-0.0506	-0.1102	0.1329	-0.0013	0.1864	15.104	2.574	63.617
24	0.7608	0.1291	0.0696	2.273	-0.327	3.3419	0.0589	-0.0114	0.0157	0.2083	0.0537	0.2625	-0.1153	-0.1664	-0.1125	0.2526	-0.0639	-0.0549	0.0528	0.0083	0.1352	5.61	11.13	67.077
25	9.0442	0.0032	-2.9956	2.9785	0.6038	2.4262	-0.1366	0.0066	-0.3929	0.0859	-0.0359	-0.517	0.3297	0.4865	0.1724	0.3512	0.0633	-0.1225	0.2517	0.0729	0.2874	23.636	-8.622	69.06
26	5.1421	0.4975	2.5661	0.9148	-0.6461	4.704	0.5987	0.5339	-0.7517	-0.7985	0.1348	0.2881	2.2964	0.1974	-0.7336	1.465	0.0587	-0.5447	0.2193	-0.0949	0.6191	6.664	71.673	86.937
27	3.3597	-1.1439	1.0673	1.593	-2.1643	5.5046	0.5016	0.3455	-0.0435	-0.4058	-0.3672	-0.0106	0.4861	0.9106	-0.1344	0.2789	0.1551	-0.05	0.2021	-0.0225	0.2334	17.625	84.763	93.619
28	1.9822	-1.5679	2.2688	2.111	-1.9724	3.8361	0.3149	-0.1188	-0.2536	-0.248	0.1062	0.3044	0.5153	-0.0869	-0.4211	0.0801	-0.0031	-0.0615	0.0229	0.0168	0.1695	7.535	87.248	98.918
29	3.0617	-1.239	2.0919	3.1105	-2.2138	4.4137	0.3555	-0.3008	-0.4276	-0.2036	0.3781	0.6572	0.6642	-0.5808	-0.7337	0.1817	-0.0694	-0.1661	0.0829	0.1012	0.3156	1.888	81.504	99.899
30	6.9512	-2.4135	-2.6219	4.9798	-0.2457	2.2418	0.3911	0.1579	0.233	-0.5882	-0.3908	-0.3971	0.1123	0.536	-0.0004	0.252	0.2171	0.0094	0.5436	-0.0042	0.1486	17.425	92.629	83.771

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 72
2	X-RAY DIFFRACTION	2	A	73 - 170
3	X-RAY DIFFRACTION	3	A	171 - 194
4	X-RAY DIFFRACTION	4	A	195 - 270
5	X-RAY DIFFRACTION	5	A	271 - 277
6	X-RAY DIFFRACTION	6	B	2 - 65
7	X-RAY DIFFRACTION	7	B	66 - 176
8	X-RAY DIFFRACTION	8	B	177 - 183
9	X-RAY DIFFRACTION	9	B	184 - 269
10	X-RAY DIFFRACTION	10	B	270 - 283
11	X-RAY DIFFRACTION	11	C	1 - 69
12	X-RAY DIFFRACTION	12	C	70 - 176
13	X-RAY DIFFRACTION	13	C	177 - 191
14	X-RAY DIFFRACTION	14	C	192 - 270
15	X-RAY DIFFRACTION	15	C	271 - 276
16	X-RAY DIFFRACTION	16	D	-1 - 18
17	X-RAY DIFFRACTION	17	D	19 - 73
18	X-RAY DIFFRACTION	18	D	74 - 167
19	X-RAY DIFFRACTION	19	D	168 - 235
20	X-RAY DIFFRACTION	20	D	236 - 276
21	X-RAY DIFFRACTION	21	E	1 - 14
22	X-RAY DIFFRACTION	22	E	15 - 48
23	X-RAY DIFFRACTION	23	E	49 - 153
24	X-RAY DIFFRACTION	24	E	154 - 237
25	X-RAY DIFFRACTION	25	E	238 - 273
26	X-RAY DIFFRACTION	26	F	2 - 54
27	X-RAY DIFFRACTION	27	F	55 - 111
28	X-RAY DIFFRACTION	28	F	112 - 139
29	X-RAY DIFFRACTION	29	F	140 - 236
30	X-RAY DIFFRACTION	30	F	237 - 273

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