PDB-4a25: X-ray structure Dps from Kineococcus radiotolerans in complex wit...

ID or keywords:

Entry

Database: PDB / ID: 4a25

Title

X-ray structure Dps from Kineococcus radiotolerans in complex with Mn (II) ions.

Components

FERRITIN DPS FAMILY PROTEIN

Keywords

METAL BINDING PROTEIN / DETOXIFICATION PROCESS

Function / homology

Function and homology information

oxidoreductase activity, acting on metal ions /

ferric iron binding / intracellular iron ion homeostasis
Similarity search - Function

Biological species

KINEOCOCCUS RADIOTOLERANS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Ilari, A. / Fiorillo, A. / Ardini, M. / Stefanini, S. / Chiancone, E.

Citation

Journal: Biochim.Biophys.Acta / Year: 2013
Title: Kineococcus Radiotolerans Dps Forms a Heteronuclear Mn-Fe Ferroxidase Center that May Explain the Mn-Dependent Protection Against Oxidative Stress.
Authors: Ardini, M. / Fiorillo, A. / Fittipaldi, M. / Stefanini, S. / Gatteschi, D. / Llari, A. / Chiancone, E.

History

Deposition	Sep 22, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 3, 2012	Provider: repository / Type: Initial release
Revision 1.1	Feb 20, 2013	Group: Database references
Revision 1.2	May 15, 2013	Group: Database references
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _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.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_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.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _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.ptnr1_symmetry / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/a2/4a25 ftp://data.pdbj.org/pub/pdb/validation_reports/a2/4a25	HTTPS FTP

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Related structure data

Related structure data	2z90S S: Starting model for refinement
Similar structure data	5xgo-d 6qvx-1 6zgl-d 6gcm-2 1vel-1 1l8i-d 1dps-d 6qvx-2 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#35 - Nov 2002 Ferritin and Transferrin similarity (3) #114 - Jun 2009 Vaults similarity (1) #57 - Sep 2004 Catalase similarity (1)

Deposited unit

A: FERRITIN DPS FAMILY PROTEIN

B: FERRITIN DPS FAMILY PROTEIN

C: FERRITIN DPS FAMILY PROTEIN

D: FERRITIN DPS FAMILY PROTEIN

hetero molecules

74.8 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: FERRITIN DPS FAMILY PROTEIN

B: FERRITIN DPS FAMILY PROTEIN

C: FERRITIN DPS FAMILY PROTEIN

D: FERRITIN DPS FAMILY PROTEIN

hetero molecules

A: FERRITIN DPS FAMILY PROTEIN

B: FERRITIN DPS FAMILY PROTEIN

C: FERRITIN DPS FAMILY PROTEIN

D: FERRITIN DPS FAMILY PROTEIN

hetero molecules

A: FERRITIN DPS FAMILY PROTEIN

B: FERRITIN DPS FAMILY PROTEIN

C: FERRITIN DPS FAMILY PROTEIN

D: FERRITIN DPS FAMILY PROTEIN

hetero molecules

defined by author&software
225 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	150.474, 150.474, 86.618
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	146
Space group name H-M	H3

Components on special symmetry positions

ID	Model	Components
1	1	A-1172- MN
2	1	A-1174- CL
3	1	D-1170- MN
4	1	D-1171- MN
5	1	A-2030- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	4	A	2 - 168
2	1	1	4	B	2 - 168
3	1	1	4	C	2 - 168
4	1	1	4	D	2 - 168

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.36418, 0.66985, 0.64705), (0.66341, -0.30103, 0.68503), (0.65365, 0.67873, -0.33476)	18.79828, 20.00192, -38.93121
2	given	(0.75932, -0.01426, 0.65056), (-0.59199, -0.43018, 0.68153), (0.27014, -0.90263, -0.33509)	18.93197, 19.85516, -38.78126
3	given	(0.13825, 0.95357, 0.26756), (0.3774, 0.19905, -0.9044), (-0.91567, 0.22602, -0.33236)	7.85285, -26.32122, -38.74152

#1: Protein	FERRITIN DPS FAMILY PROTEIN / DPS Mass: 18519.654 Da / Num. of mol.: 4 / Fragment: RESIDUES 2-170 Source method: isolated from a genetically manipulated source Source: (gene. exp.) KINEOCOCCUS RADIOTOLERANS (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A6WG04
#2: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Mn
#3: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cl
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 305 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

Crystal	Density Matthews: 2.45 Å³/Da / Density % sol: 49.36 % / Description: NONE
Crystal grow	pH: 8 Details: MPD (2-METHYL-2,4-PENTANEDIOL) 45 %, TRIS-HCL 0.1 M, PH 8.0.

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.918
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.918 Å / Relative weight: 1
Reflection	Resolution: 2→50 Å / Num. obs: 49300 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 16.7 % / B_iso Wilson estimate: 34.7 Å² / R_merge(I) obs: 0.08 / Net I/σ(I): 40.94
Reflection shell	Resolution: 2→2.07 Å / Redundancy: 14.6 % / R_merge(I) obs: 0.34 / Mean I/σ(I) obs: 7.8 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0072	refinement
DENZO		data reduction
SCALEPACK		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2Z90

2z90

Resolution: 2→75.24 Å / Cor.coef. F_o:F_c: 0.955 / Cor.coef. F_o:F_c free: 0.934 / SU B: 8.849 / SU ML: 0.123 / Cross valid method: THROUGHOUT / ESU R: 0.186 / ESU R Free: 0.162 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23226	2491	5.1 %	RANDOM
R_work	0.1942	-	-	-
obs	0.19608	46797	99.91 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 31.07 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.74 Å²	-0.37 Å²	0 Å²
2-	-	-0.74 Å²	0 Å²
3-	-	-	1.11 Å²

Refinement step

Cycle: LAST / Resolution: 2→75.24 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5149	0	16	305	5470

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.021	5273
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.151	1.939	7193
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.86	5	679
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.303	23.75	264
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.767	15	860
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.35	15	58
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	848
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	4056
X-RAY DIFFRACTION	r_gen_planes_other
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	0.386	1.5	3349
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.595	2	5403
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.167	3	1924
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.814	4.5	1784
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Number: 1234 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Type	Rms dev position (Å)	Weight position
1	A	medium positional	0.22	0.5
2	B	medium positional	0.21	0.5
3	C	medium positional	0.19	0.5
4	D	medium positional	0.26	0.5
1	A	medium thermal	0.75	2
2	B	medium thermal	0.57	2
3	C	medium thermal	0.61	2
4	D	medium thermal	0.64	2

LS refinement shell

Resolution: 2.001→2.053 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.29	203	-
R_work	0.239	3411	-
obs	-	-	99.18 %

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	15.0082	3.6579	-0.6473	20.1927	4.9278	1.3732	0.5938	-1.3793	-0.0587	1.2236	-0.4879	-0.2929	0.254	-0.0187	-0.106	0.2981	-0.0575	0.0319	0.5604	0.1063	0.3224	-35.4059	-16.3626	-7.011
2	3.1442	0.7178	-1.7644	5.9269	-3.3365	2.4922	-0.0809	-0.0304	-0.0893	0.1413	0.3226	0.5177	-0.0166	-0.1998	-0.2418	0.1859	-0.0472	0.0202	0.3471	0.0101	0.4062	-39.6673	-11.5911	-16.3435
3	4.6732	-0.9183	-3.7073	4.6587	5.5437	9.217	-0.0577	0.0735	0.137	0.0534	-0.1379	0.5835	-0.0809	-0.6051	0.1956	0.1934	0.0304	0.003	0.2469	0.0826	0.2737	-37.34	-9.2039	-40.5344
4	1.7775	0.0034	-0.8026	1.0496	0.078	1.2133	-0.0329	0.2794	-0.0805	-0.2637	0.0413	0.1556	0.0626	-0.0761	-0.0085	0.1091	-0.0064	-0.0715	0.1088	-0.0166	0.054	-17.5706	-11.5574	-48.5352
5	3.2387	-2.0226	-0.3392	1.5574	0.5455	0.4508	-0.0037	0.0797	-0.1755	-0.1669	0.0213	0.0992	-0.0921	0.0496	-0.0177	0.3782	-0.0323	-0.0636	0.2932	-0.0385	0.069	-11.4279	-12.9018	-62.8055
6	7.0654	-1.6007	-4.5229	1.017	0.8162	3.6155	0.1569	0.3867	0.158	-0.3124	-0.0522	0.225	-0.209	-0.1963	-0.1047	0.212	-0.0007	-0.1149	0.2347	-0.013	0.1412	-26.1705	-3.4516	-54.1328
7	6.4842	1.1127	-5.2786	1.6233	-0.965	5.7825	0.0268	0.1734	0.0888	-0.1711	0.02	0.1575	-0.0409	0.0169	-0.0468	0.1395	0.0114	-0.1017	0.1451	0.0174	0.0878	-22.2247	1.3371	-48.0542
8	0.6911	2.3748	-0.645	8.1957	-1.9957	5.639	0.0872	0.0176	0.2209	0.347	-0.0017	0.7239	-0.5347	-0.6719	-0.0855	0.2839	0.0045	-0.0195	0.2901	0.0017	0.2229	-13.1219	7.6812	-66.0162
9	0.1933	0.1966	-0.3501	15.8267	2.8184	15.1301	-0.1081	0.4225	-0.3099	-1.208	0.4571	-0.7392	0.8504	0.6833	-0.349	0.4253	-0.0856	0.1059	1.1505	-0.6393	0.7915	15.8896	-4.1725	-70.9166
10	5.6013	4.6348	-2.7802	7.5286	-5.2706	3.7706	-0.526	0.7098	-0.1642	-1.1152	0.1911	-0.4191	0.8145	-0.0534	0.3349	0.6117	-0.0165	0.0274	0.5642	-0.0937	0.3887	15.9298	-12.3064	-67.8943
11	3.2894	0.7312	-0.7325	1.8534	1.8609	2.5896	-0.2555	1.0013	0.8625	-0.6911	0.4654	0.1893	-0.672	0.092	-0.2099	0.5459	-0.0603	-0.066	0.5471	0.0779	0.4299	8.1009	-24.5051	-61.5915
12	1.7731	-0.1915	-0.9975	1.0624	0.3337	2.4163	-0.0004	0.2342	-0.236	-0.238	0.0189	0.0878	0.1149	-0.0266	-0.0185	0.1158	-0.0226	-0.0649	0.06	-0.0366	0.11	-12.7963	-22.0239	-43.0131
13	8.4453	-2.7774	-1.1435	4.3205	-0.0324	2.1993	0.0004	0.2452	-0.2873	-0.1255	-0.0883	0.2017	0.2466	-0.4347	0.0879	0.1052	-0.0633	-0.0676	0.0924	-0.0108	0.2366	-25.4357	-27.515	-36.0725
14	5.4973	-1.6709	-4.7125	2.1815	0.9799	4.6115	-0.1738	0.0915	-0.4471	-0.161	0.0238	0.0396	0.3115	0.0575	0.15	0.145	-0.0312	-0.0572	0.0996	-0.0756	0.2008	-10.6229	-33.3029	-39.2388
15	3.2603	0.2692	-3.5586	1.2858	-0.2759	5.8713	0.0392	0.0977	-0.1478	-0.1935	0.0398	-0.0872	0.0627	0.1489	-0.0791	0.0969	-0.0077	-0.0528	0.0571	-0.0362	0.1451	-3.0759	-28.7959	-37.1093
16	3.5313	-1.9263	-1.9253	2.4426	1.3359	1.1125	-0.0463	0.246	-0.0871	-0.1499	-0.0014	0.0778	0.0221	-0.1122	0.0477	0.2825	-0.0551	-0.0046	0.1285	0.03	0.2531	-12.0878	-40.0303	-17.9737
17	11.2069	-1.2047	1.977	0.5109	-0.6027	0.8245	-0.1546	-0.2753	1.1587	0.3141	0.0014	-0.1324	-0.5001	-0.0638	0.1532	0.6707	-0.0132	0.0457	0.2213	0.0091	0.2903	-15.4311	42.4893	-31.9256
18	0.1467	0.7071	0.2315	4.374	1.2677	0.4081	-0.0136	-0.0832	0.1871	0.3236	-0.178	0.6519	-0.012	-0.108	0.1915	0.3423	0.0345	0.0366	0.3387	-0.0406	0.5239	-25.4216	32.3548	-33.3202
19	1.5326	-1.2837	0.1277	3.7279	-0.4665	1.0517	0.0329	-0.0675	-0.0568	0.0556	0.0102	0.3606	-0.0019	-0.1656	-0.0432	0.0258	-0.0234	0.0435	0.1005	0.0022	0.1179	-26.4234	-1.2168	-17.1008
20	1.7508	0.4163	1.1104	5.0533	-2.8451	4.0348	0.0139	0.0566	0.12	-0.0573	-0.0219	-0.0293	-0.006	-0.0018	0.008	0.0119	0.009	0.0286	0.0888	-0.0058	0.0858	-24.485	11.1851	-23.9322
21	1.1357	0.267	-0.0206	3.9864	-1.0356	1.9082	-0.0104	-0.0748	-0.0367	0.127	0.0483	0.4822	0.0496	-0.3519	-0.0379	0.0582	0.0238	0.0761	0.1453	-0.0224	0.2063	-32.6592	7.8146	-12.2442
22	2.5573	-0.0015	2.6799	1.6513	-0.6991	8.3033	0.0572	-0.1176	-0.2506	0.1504	-0.0034	-0.0537	0.3223	0.0417	-0.0537	0.1112	-0.0122	0.0283	0.1433	0.0087	0.1794	-30.2626	-12.8481	-12.7452
23	0.9735	-0.4114	0.0229	3.7794	-0.9857	1.0155	0.0196	0.0788	0.0175	-0.0752	0.0085	0.3264	-0.0481	-0.1594	-0.0281	0.0373	-0.0098	-0.0193	0.1239	-0.0035	0.1741	-32.6762	0.9919	-28.659
24	5.7463	-1.4724	2.5441	2.6589	2.8283	7.6403	-0.0319	-0.0213	0.033	-0.0729	-0.089	0.2365	0.0389	-0.3361	0.1209	0.126	-0.0433	-0.0278	0.1879	0.0122	0.3332	-36.8159	-22.6284	-30.6815
25	6.3725	-4.0212	5.8923	13.5288	7.441	21.3798	-0.0356	-0.6597	-0.8033	0.6873	0.0498	0.6973	0.8511	-0.6113	-0.0143	0.3269	-0.006	0.0273	0.3383	0.081	0.3953	-15.1936	-35.2342	-5.5177
26	4.2334	0.7712	1.6415	5.3451	-0.088	3.5391	0.2416	-0.2569	-0.2999	0.4786	-0.1766	0.2845	0.282	-0.0868	-0.0651	0.3789	-0.0137	0.0347	0.3545	0.0794	0.2668	-13.2548	-27.681	1.2867
27	5.2111	-4.8559	-0.1273	4.5818	0.0975	0.0448	-0.0587	-0.0193	-0.4297	0.0285	0.0113	0.2715	0.1421	0.0094	0.0474	0.5194	0.0149	0.0217	0.3375	0.0294	0.3312	-16.0101	-7.7807	8.2109
28	1.4053	0.2413	-0.3134	3.4274	-2.2786	2.6421	0.0197	-0.1587	0.0963	0.2097	0.0025	0.1724	-0.0598	-0.034	-0.0222	0.0567	0.0087	0.043	0.0766	-0.0448	0.0686	-17.3322	13.7339	-11.6658
29	0.7714	-0.2863	0.0351	1.3996	-0.2434	0.451	-0.0255	-0.2582	0.0559	0.266	0.0252	0.1756	-0.0386	-0.0912	0.0003	0.1221	0.004	0.0748	0.1489	-0.0233	0.0731	-19.3127	9.5584	-4.1542
30	4.1502	-2.112	-2.0906	3.203	1.5899	2.5295	-0.1578	-0.53	0.1999	0.6493	0.1814	-0.0837	0.0605	-0.0203	-0.0236	0.3201	0.0142	0.0186	0.2757	0.0015	0.0616	-9.1438	-0.4153	8.0553
31	0.8673	-0.0153	-0.0515	6.357	-1.1167	0.591	0.0126	-0.0675	0.0204	0.0583	-0.0357	-0.0659	-0.0025	0.0347	0.0231	0.1215	0.0011	0.0068	0.1424	-0.0202	0.105	-6.6593	13.0888	-4.5679
32	6.486	3.1115	3.1799	3.5142	0.8769	2.3091	0.0618	-0.6646	-0.3992	0.5152	-0.0971	-0.353	-0.0106	-0.0912	0.0353	0.368	0.0732	-0.011	0.3573	-0.0159	0.3278	-4.337	29.7882	-3.0799

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 5
2	X-RAY DIFFRACTION	2	A	6 - 19
3	X-RAY DIFFRACTION	3	A	20 - 31
4	X-RAY DIFFRACTION	4	A	32 - 99
5	X-RAY DIFFRACTION	5	A	100 - 111
6	X-RAY DIFFRACTION	6	A	112 - 137
7	X-RAY DIFFRACTION	7	A	138 - 163
8	X-RAY DIFFRACTION	8	A	164 - 168
9	X-RAY DIFFRACTION	9	B	2 - 6
10	X-RAY DIFFRACTION	10	B	7 - 14
11	X-RAY DIFFRACTION	11	B	15 - 24
12	X-RAY DIFFRACTION	12	B	25 - 98
13	X-RAY DIFFRACTION	13	B	99 - 111
14	X-RAY DIFFRACTION	14	B	112 - 134
15	X-RAY DIFFRACTION	15	B	135 - 164
16	X-RAY DIFFRACTION	16	B	165 - 170
17	X-RAY DIFFRACTION	17	C	2 - 9
18	X-RAY DIFFRACTION	18	C	10 - 21
19	X-RAY DIFFRACTION	19	C	22 - 67
20	X-RAY DIFFRACTION	20	C	68 - 84
21	X-RAY DIFFRACTION	21	C	85 - 105
22	X-RAY DIFFRACTION	22	C	106 - 119
23	X-RAY DIFFRACTION	23	C	120 - 164
24	X-RAY DIFFRACTION	24	C	165 - 170
25	X-RAY DIFFRACTION	25	D	3 - 7
26	X-RAY DIFFRACTION	26	D	8 - 19
27	X-RAY DIFFRACTION	27	D	20 - 27
28	X-RAY DIFFRACTION	28	D	28 - 70
29	X-RAY DIFFRACTION	29	D	71 - 129
30	X-RAY DIFFRACTION	30	D	130 - 144
31	X-RAY DIFFRACTION	31	D	145 - 163
32	X-RAY DIFFRACTION	32	D	164 - 168

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