PDB-2xjo: Crystal structure of Streptococcus suis Dpr with nickel

ID or keywords:

Entry

Database: PDB / ID: 2xjo

Title

Crystal structure of Streptococcus suis Dpr with nickel

Components

DNA PROTECTION DURING STARVATION PROTEIN

Keywords

OXIDOREDUCTASE / IRON STORAGE / METAL-BINDING

Function / homology

Function and homology information

Oxidoreductases; Oxidizing metal ions / ferric iron binding / intracellular iron ion homeostasis / oxidoreductase activity / cytoplasm
Similarity search - Function

Biological species

STREPTOCOCCUS SUIS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / OTHER / Resolution: 2.1 Å

Authors

Haikarainen, T. / Thanassoulas, A. / Stavros, P. / Nounesis, G. / Haataja, S. / Papageorgiou, A.C.

Citation

Journal: J.Mol.Biol. / Year: 2011
Title: Structural and Thermodynamic Characterization of Metal Ion Binding in Streptococcus Suis Dpr.
Authors: Haikarainen, T. / Thanassoulas, A. / Stavros, P. / Nounesis, G. / Haataja, S. / Papageorgiou, A.C.

History

Deposition	Jul 6, 2010	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 24, 2010	Provider: repository / Type: Initial release
Revision 1.1	Oct 12, 2011	Group: Database references / Version format compliance
Revision 1.2	Jul 24, 2019	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.3	May 8, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / 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_alt_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_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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_alt_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.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _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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Download

PDBx/mmCIF format	2xjo.cif.gz	747.5 KB	Display	PDBx/mmCIF format
PDB format	pdb2xjo.ent.gz	628.3 KB	Display	PDB format
PDBx/mmJSON format	2xjo.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xj/2xjo ftp://data.pdbj.org/pub/pdb/validation_reports/xj/2xjo	HTTPS FTP

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Related structure data

Related structure data	2xjmC 2xjnC 2xkqC 1umn 2bw1 2cf7 2ux1 2v15 C: citing same article (ref.)
Similar structure data	2xjn-d 2xjm-d 1qgh-d 2cf7-d 2xkq-d 2iy4-2 6hx2-1 6hvq-1 2iy4-1 1ji5-1 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: DNA PROTECTION DURING STARVATION PROTEIN

B: DNA PROTECTION DURING STARVATION PROTEIN

C: DNA PROTECTION DURING STARVATION PROTEIN

D: DNA PROTECTION DURING STARVATION PROTEIN

E: DNA PROTECTION DURING STARVATION PROTEIN

F: DNA PROTECTION DURING STARVATION PROTEIN

G: DNA PROTECTION DURING STARVATION PROTEIN

H: DNA PROTECTION DURING STARVATION PROTEIN

I: DNA PROTECTION DURING STARVATION PROTEIN

J: DNA PROTECTION DURING STARVATION PROTEIN

K: DNA PROTECTION DURING STARVATION PROTEIN

L: DNA PROTECTION DURING STARVATION PROTEIN

hetero molecules

226 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	104.856, 137.459, 141.729
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	DNA PROTECTION DURING STARVATION PROTEIN / DPS-LIKE PEROXIDE RESISTANCE PROTEIN Mass: 18641.014 Da / Num. of mol.: 12 / Fragment: RESIDUES 8-172 Source method: isolated from a genetically manipulated source Source: (gene. exp.) STREPTOCOCCUS SUIS (bacteria) / Production host: ESCHERICHIA COLI (E. coli) References: UniProt: P0CB53, Oxidoreductases; Oxidizing metal ions

#1: Protein

DNA PROTECTION DURING STARVATION PROTEIN / DPS-LIKE PEROXIDE RESISTANCE PROTEIN

Mass: 18641.014 Da / Num. of mol.: 12 / Fragment: RESIDUES 8-172
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

STREPTOCOCCUS SUIS (bacteria) / Production host:

ESCHERICHIA COLI (E. coli)
References: UniProt: P0CB53, Oxidoreductases; Oxidizing metal ions

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Non-polymers , 5 types, 778 molecules

#2: Chemical	ChemComp-NI / NICKEL (II) ION Mass: 58.693 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Ni
#3: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES Mass: 238.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Ca
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 749 / 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: 2.2 Å³/Da / Density % sol: 43.4 % / Description: NONE
Crystal grow	pH: 7.4 Details: 30 - 35 % (V/V) PEG 400, 0.2 M CACL2, 0.1 M HEPES-NAOH (PH 7.4)

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: EMBL/DESY, HAMBURG / Beamline: X12 / Wavelength: 1.48746
Detector	Type: MARRESEARCH MARMOSAIC / Detector: CCD / Date: Oct 10, 2008 / Details: VERTICALLY FOCUSSING
Radiation	Monochromator: DOUBLE CRYSTAL SI(111), HORIZONTALLY FOCUSSING Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.48746 Å / Relative weight: 1
Reflection	Resolution: 2.1→20 Å / Num. obs: 118580 / % possible obs: 99 % / Observed criterion σ(I): 2 / Redundancy: 5.6 % / B_iso Wilson estimate: 43.1 Å² / R_merge(I) obs: 0.07 / Net I/σ(I): 19.6
Reflection shell	Resolution: 2.1→2.21 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.37 / Mean I/σ(I) obs: 2.5 / % possible all: 95.5

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Processing

Software

Name	Version	Classification
REFMAC	5.4.0078	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure: OTHER
Starting model: NONE

Resolution: 2.1→20 Å / Cor.coef. F_o:F_c: 0.966 / Cor.coef. F_o:F_c free: 0.949 / SU B: 11.029 / SU ML: 0.129 / Cross valid method: THROUGHOUT / ESU R: 0.209 / ESU R Free: 0.177 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22164	5940	5 %	RANDOM
R_work	0.17573	-	-	-
obs	0.17801	112558	99.09 %	-

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: 14.685 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.07 Å²	0 Å²	0 Å²
2-	-	-0.78 Å²	0 Å²
3-	-	-	0.71 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14449	0	85	749	15283

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	15114
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.394	1.95	20481
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.967	5	1856
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	43.801	25.203	763
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.709	15	2645
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.591	15	63
X-RAY DIFFRACTION	r_chiral_restr	0.094	0.2	2220
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	11559
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	0.655	1.5	9167
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.258	2	14730
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.365	3	5947
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	3.709	4.5	5751
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

LS refinement shell

Resolution: 2.1→2.154 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.316	390	-
R_work	0.273	7663	-
obs	-	-	93.31 %

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	3.8271	-2.8431	-0.0836	5.4255	3.5416	6.6486	0.1582	-0.1847	-0.6091	0.1183	-0.2102	-0.1786	0.3506	0.2224	0.052	0.4481	0.0825	-0.0534	0.1403	0.1088	0.421	14.1348	105.4942	19.2958
2	1.1046	-0.1631	0.1873	1.4887	0.098	2.2518	0.1255	-0.2605	-0.1965	0.2214	-0.0508	0.0885	0.0344	0.0538	-0.0747	0.4454	0.036	-0.0758	0.3103	0.1009	0.2396	12.7968	128.0033	30.4951
3	0.7165	2.223	1.061	9.5143	5.9049	4.18	0.0239	-0.0909	-0.1261	-0.0314	-0.1398	0.1953	0.0305	-0.0593	0.1159	0.3781	0.0438	-0.0472	0.2958	0.0513	0.3608	12.2908	120.2591	18.0582
4	1.6426	0.3183	0.4244	2.0754	0.9918	2.0246	0.0046	-0.2985	-0.4682	0.4333	-0.007	-0.1098	0.3289	0.1001	0.0024	0.4599	0.0634	-0.0784	0.1289	0.1559	0.3077	10.9241	110.9852	26.5063
5	1.3162	0.845	0.5385	2.325	1.2276	1.9646	0.0243	-0.1332	-0.3861	0.1946	-0.0877	-0.2729	0.2935	0.2121	0.0634	0.3756	0.122	-0.1126	0.2264	0.0851	0.3723	23.9732	115.5714	19.1068
6	1.4298	1.7998	0.7305	9.6829	6.3952	7.335	-0.1877	0.5751	0.2592	-0.735	-0.0264	0.3576	-0.24	-0.1763	0.214	0.3275	-0.0069	-0.0519	0.4878	0.0672	0.1892	-4.4576	153.9034	-31.4656
7	0.781	0.7305	-0.358	1.6356	-0.8368	3.2263	-0.0425	0.0968	0.118	-0.0707	0.0206	0.0481	-0.0858	0.0633	0.0218	0.2582	0.0053	-0.0202	0.3409	0.0456	0.3862	-5.23	165.1733	-8.5624
8	2.073	-3.0275	-3.614	4.9523	3.9166	9.7934	0.0383	0.1001	0.097	-0.2582	0.1731	-0.0404	-0.0784	0.1751	-0.2114	0.2837	-0.0302	-0.0375	0.4065	0.0262	0.3071	-3.5861	153.1294	-14.9531
9	1.2853	-0.759	-0.4625	2.0469	1.0175	1.7767	-0.0106	0.3934	0.2044	-0.3369	-0.0743	0.1698	-0.2417	-0.0926	0.0849	0.2668	-0.01	-0.0415	0.4414	0.0993	0.2539	-1.8763	160.6088	-25.458
10	1.5706	-0.7231	-0.8132	2.0953	1.0597	1.7526	0.0067	0.3272	0.0359	-0.2122	-0.0395	0.2623	-0.0203	-0.1654	0.0328	0.2809	0.0004	-0.0852	0.3987	0.044	0.3386	-14.6451	152.8321	-21.7526
11	2.983	0.4527	0.4592	9.1429	5.1428	5.4513	-0.0079	-0.484	-0.2627	0.7531	0.1421	0.3582	0.2194	0.1623	-0.1342	0.5167	0.0092	0.0824	0.2444	0.1914	0.2242	-3.9602	120.22	33.5187
12	0.5469	0.1088	-0.1386	2.4998	0.6834	1.6141	0.0369	-0.1073	-0.3749	0.1248	0.1427	0.1514	0.1311	0.0604	-0.1796	0.3978	0.0023	0.0069	0.2316	0.0766	0.3741	-3.4066	114.7169	14.5882
13	0.5564	0.4192	0.437	2.9134	1.3133	1.8966	0.0068	-0.308	-0.3117	0.4853	0.0442	0.2452	0.2749	-0.0696	-0.051	0.4703	-0.0102	0.0449	0.1655	0.1622	0.289	-1.7404	113.6789	28.712
14	1.791	1.3715	1.7105	3.7738	1.6793	2.8585	0.0734	-0.4263	-0.1977	0.5478	0.0314	0.3299	0.1125	-0.3448	-0.1047	0.3951	-0.0073	0.1548	0.307	0.1631	0.2605	-12.9726	123.3593	28.2513
15	5.0146	-2.6076	-0.8686	5.9904	1.5682	7.1404	-0.085	-0.4598	-0.362	0.5004	0.2902	0.3964	0.3903	-0.1427	-0.2053	0.3274	-0.0844	0.0475	0.152	0.1749	0.4387	-20.3044	115.2736	15.2571
16	3.7161	1.1525	2.449	9.828	3.9628	6.9133	-0.1748	0.2304	0.5168	-0.0176	0.0848	-0.1209	-0.4214	0.1217	0.0901	0.2592	-0.0412	-0.0059	0.3093	0.0922	0.378	12.1334	172.9067	-12.4076
17	1.6216	-0.8675	-0.3222	3.5216	-0.8203	0.5244	-0.0155	0.377	0.0196	-0.1392	-0.0371	0.1284	0.0408	0.0672	0.0526	0.3095	-0.0142	0.0324	0.4804	0.0102	0.2157	13.3065	149.0925	-25.4388
18	1.1473	-2.1039	-1.7863	10.1654	3.5053	2.7895	-0.0114	0.1059	0.0641	0.1106	-0.0833	0.2903	0.0812	-0.0235	0.0947	0.2879	-0.0252	-0.0037	0.3766	0.0075	0.3453	11.8963	154.8165	-13.8095
19	0.6471	-0.3891	-0.4529	1.0987	0.9441	1.9785	-0.0038	0.272	0.3067	-0.3417	0.021	-0.1564	-0.3103	0.1503	-0.0172	0.3061	-0.0518	0.0213	0.4231	0.0986	0.3324	9.816	165.1124	-21.2534
20	1.3235	-1.0718	-0.5413	2.8342	1.2975	2.0164	-0.0404	0.1664	0.2425	-0.1144	-0.0097	-0.2135	-0.0913	0.1431	0.0501	0.2044	-0.0666	0.025	0.3963	0.0788	0.3416	22.7909	161.6323	-13.6634
21	9.6518	1.1411	1.4954	2.2271	-1.2951	2.9524	0.0789	0.4257	-0.5635	-0.1819	-0.0989	-0.2431	0.4018	0.2242	0.02	0.477	0.0995	0.0148	0.1922	-0.1634	0.3796	15.502	107.4135	-15.838
22	3.1446	-0.6244	-1.5663	1.881	0.2623	3.9672	0.0477	0.2105	-0.3234	-0.1704	0.0379	0.1094	0.0701	-0.0396	-0.0856	0.3925	-0.0559	-0.0974	0.1477	-0.0533	0.4195	-8.1016	112.0434	-10.255
23	9.5897	0.4083	-3.251	0.3176	-0.1469	1.4961	0.0785	0.0906	0.1953	-0.1262	0.0439	-0.0558	0.0177	0.0734	-0.1224	0.3905	0.0209	-0.0079	0.3015	-0.0281	0.3727	7.3806	115.7073	-8.9632
24	2.5469	-0.2543	-0.2452	0.703	-0.187	1.1293	0.0273	0.3472	-0.6972	-0.3297	0.0104	0.0008	0.5182	0.213	-0.0377	0.4966	0.0798	-0.0487	0.1371	-0.1899	0.3663	8.5725	107.9282	-18.9008
25	3.4644	1.0408	-1.0451	1.624	-0.7488	1.4342	0.0185	-0.0708	-0.607	-0.1989	0.0216	-0.1076	0.4458	0.1867	-0.0401	0.4438	0.1041	-0.0605	0.0398	-0.0934	0.4162	10.8978	104.8597	-3.6076
26	9.7539	0.4329	-1.3048	3.4381	-0.5565	2.3044	0.2255	-0.2306	0.3335	0.2703	-0.1269	-0.3352	-0.3207	0.2546	-0.0986	0.4041	-0.0217	-0.0648	0.2908	-0.0447	0.3419	16.0861	169.3864	20.6944
27	2.6024	0.4675	1.224	1.533	0.3307	1.5849	-0.0016	-0.1329	0.0752	0.3018	0.0505	0.1236	0.025	-0.1471	-0.0489	0.3579	0.0478	0.0567	0.2956	-0.0089	0.3563	-8.8801	162.728	14.9777
28	9.9741	-0.4903	2.7036	1.7158	1.0421	1.5489	0.0319	-0.2488	-0.039	0.1692	-0.0078	-0.1047	-0.0191	-0.0326	-0.0241	0.3814	-0.0194	-0.0043	0.3296	0.0081	0.3436	3.9199	159.6631	13.1081
29	2.4247	-0.0088	-0.0215	1.1859	-0.2623	0.807	-0.0154	-0.271	0.4193	0.4442	-0.0321	-0.0107	-0.2506	0.0304	0.0476	0.4679	0.0111	-0.0201	0.2501	-0.0587	0.2781	5.2832	167.4633	23.1853
30	2.6813	-0.4682	0.4699	0.6765	-0.4834	0.8364	-0.105	0.0271	0.2267	0.2278	0.0322	-0.0559	-0.2322	0.0662	0.0728	0.3431	-0.0077	-0.0282	0.261	-0.0089	0.4172	7.4102	171.0838	8.4705
31	8.4995	-3.1652	2.6254	2.6291	-1.267	3.12	0.1466	0.55	-0.7537	-0.3604	0.047	0.3661	0.1782	-0.2055	-0.1937	0.4778	-0.0288	-0.0898	0.3181	-0.1915	0.2392	-4.8974	118.5225	-28.6462
32	2.2154	1.6072	0.8419	3.4283	0.4866	1.2349	0.0833	0.2681	-0.2323	-0.0761	-0.134	-0.023	0.3268	0.2841	0.0507	0.3795	0.1097	0.0718	0.3697	-0.1336	0.2063	18.2075	125.2023	-22.7061
33	10.1083	3.3284	-0.0593	1.6174	0.6858	1.4505	0.1019	-0.0884	-0.166	-0.0228	-0.0602	0.0485	0.152	-0.0529	-0.0416	0.3796	0.0045	-0.0142	0.348	-0.036	0.3006	4.8292	126.7055	-19.816
34	4.0048	0.6037	-1.0155	1.5617	-0.3745	1.0085	0.0123	0.445	-0.3504	-0.4654	0.0756	0.0976	0.5296	0.126	-0.0879	0.4932	0.0453	-0.053	0.3072	-0.1891	0.1582	4.2686	117.044	-27.4432
35	3.7947	1.5336	-0.735	1.3442	-0.7275	0.7572	-0.0171	0.4313	-0.085	-0.4022	0.0625	0.1648	0.2418	0.0429	-0.0455	0.3964	0.0004	-0.0378	0.422	-0.1098	0.1419	-0.1862	131.3412	-31.0952
36	9.5045	-0.6793	-2.5446	2.773	1.7346	5.5672	-0.1132	-0.4317	0.2072	0.6003	-0.1074	0.3945	0.0304	-0.567	0.2206	0.4713	0.0767	0.1484	0.3579	-0.039	0.1874	-11.6128	155.5633	32.7318
37	1.9911	-0.1806	-0.5422	0.3455	-0.0796	0.7037	0.0147	-0.0566	0.1493	0.3138	-0.0779	-0.3475	-0.1269	-0.0042	0.0632	0.4838	0.0042	-0.0744	0.3341	-0.0017	0.2358	14.833	151.6919	27.9762
38	10.8184	-3.0505	0.1353	1.0855	0.0817	1.1211	0.0239	0.2195	0.0964	0.005	-0.0372	0.0257	-0.0452	-0.131	0.0133	0.3917	0.0002	0.0098	0.3436	0.0005	0.3088	2.7471	148.6377	23.9429
39	2.1077	0.1149	0.2159	1.3068	-0.2322	0.3469	-0.0683	-0.3399	0.2344	0.6444	-0.0041	0.1581	-0.1433	-0.0878	0.0724	0.5326	0.0502	0.0179	0.3076	-0.0623	0.1124	0.8143	158.3052	31.7745
40	4.4168	-1.4479	1.2716	1.8641	-0.2707	0.7716	-0.1015	-0.4535	-0.1143	0.6823	0.1232	0.1844	-0.1066	-0.2275	-0.0217	0.5662	0.0301	0.0996	0.3031	0.0439	0.0449	-2.5153	143.6056	35.0492
41	5.1067	1.1478	-4.4784	4.5815	-1.0629	4.3602	-0.4074	-0.3286	-0.9041	0.159	-0.1214	-0.7692	0.5576	0.8944	0.5288	0.2761	0.2012	-0.0504	0.4207	0.1105	0.5067	40.1028	123.068	7.1015
42	2.601	-0.201	-0.0356	1.2166	-0.5538	0.2792	-0.1068	0.0918	-0.0419	-0.0221	-0.0533	-0.1952	0.0127	0.1597	0.1601	0.2443	0.0227	0.0436	0.4231	-0.0016	0.3563	31.8918	141.3205	-11.8087
43	0.7962	-0.9863	1.6582	3.6599	-6.1623	10.3755	-0.0655	-0.1047	-0.1638	0.1831	0.0721	-0.0996	-0.1244	-0.0311	-0.0067	0.3173	0.0318	-0.0073	0.3628	-0.004	0.3814	27.9252	132.8259	-2.1676
44	0.9814	0.469	-0.0048	1.9346	-0.7331	3.1186	0.023	0.1286	-0.2142	0.089	-0.1489	-0.549	0.2145	0.4971	0.1259	0.0947	0.1403	-0.0134	0.3874	0.0334	0.4057	40.2809	133.4082	0.053
45	1.5247	-0.1684	0.5658	0.8547	-0.9143	4.2944	0.0033	0.2372	-0.4197	-0.1376	-0.074	-0.2527	0.5413	0.4716	0.0708	0.2751	0.1593	0.0465	0.3147	-0.0463	0.4008	33.0799	121.3913	-6.3582
46	2.4915	-1.097	1.0069	5.3816	-4.4004	8.6383	-0.03	-0.4601	-0.2174	0.0898	0.207	0.61	0.3263	-0.5913	-0.177	0.2058	-0.0323	0.1812	0.3752	0.1103	0.4224	-30.8426	133.0516	17.1046
47	1.3302	-0.0488	-0.3815	0.7063	-0.0825	1.7795	-0.0991	0.0194	-0.0021	-0.1029	0.1367	0.226	0.0921	-0.0061	-0.0376	0.2341	0.0162	0.0122	0.3472	0.0227	0.4248	-23.3765	151.1764	-1.1861
48	2.022	1.7295	-0.3378	9.9048	-5.7431	3.5872	-0.0558	-0.1341	-0.0997	-0.0916	-0.1433	0.1021	0.1852	-0.0448	0.1991	0.298	0.0227	0.089	0.3894	0.021	0.3896	-19.1212	141.7246	7.4145
49	0.7748	-0.1963	0.1344	3.3865	-0.6777	1.6775	0.0176	-0.1068	-0.0536	0.1119	0.0221	0.5403	0.0974	-0.3419	-0.0397	0.096	-0.008	0.1008	0.3245	0.0514	0.4291	-31.4218	139.869	7.0861
50	0.9018	-0.0919	0.3367	4.3609	-1.5885	0.9337	-0.0098	-0.2663	-0.009	0.391	0.0612	0.4797	-0.0563	-0.1267	-0.0514	0.2673	0.0518	0.1671	0.3725	0.0301	0.3601	-24.1247	146.1229	18.8616
51	3.208	0.4784	-1.9379	9.5872	-2.7983	1.8323	0.0958	0.0659	0.1224	-0.289	-0.1013	-0.3553	0.0855	0.46	0.0055	0.1925	-0.0473	-0.0535	0.4251	0.0715	0.3921	38.5601	155.6332	-0.7123
52	1.8195	0.9918	-0.4683	0.5482	-0.3732	1.9653	-0.0557	0.042	-0.0892	0.1317	-0.0582	-0.2424	0.2665	0.1318	0.1139	0.3361	0.0498	-0.1207	0.3646	0.0687	0.3592	31.5414	136.8589	17.4322
53	2.1234	1.852	-2.5497	3.4814	-5.6148	9.7412	-0.1353	0.066	0.0901	-0.2389	0.1643	-0.0504	0.3802	-0.0609	-0.029	0.2846	-0.0146	-0.0384	0.3232	0.0094	0.3602	26.8657	144.9649	7.859
54	1.1804	-0.5513	0.4951	1.9581	-1.4719	3.6309	0.0509	-0.0228	-0.0294	0.0943	-0.0662	-0.3823	0.0075	0.4946	0.0152	0.1472	-0.0138	-0.1065	0.3842	0.0343	0.3795	39.5155	145.2105	6.4686
55	0.7534	-0.1272	-0.7273	0.6341	-0.7247	2.2941	0.0349	-0.1041	0.1329	0.3171	-0.0136	-0.2357	-0.1988	0.2866	-0.0213	0.2811	-0.0645	-0.1233	0.3204	0.0236	0.3789	30.7765	156.636	12.1791
56	5.8135	-3.0212	2.4862	5.2784	-3.1798	9.4859	-0.0209	0.4806	-0.0116	0.0032	-0.1582	0.6049	-0.3521	-0.391	0.179	0.1147	-0.0537	-0.1268	0.3172	0.0038	0.4109	-30.131	139.3257	-14.7743
57	1.3246	0.0662	0.8291	1.6212	0.2566	0.5476	-0.0784	-0.1329	-0.1584	0.2296	0.1297	0.258	0.1066	-0.1142	-0.0513	0.3072	-0.0937	0.0236	0.2831	0.0688	0.4567	-22.5433	122.1115	3.7717
58	2.6196	-2.7284	3.1482	9.7028	-7.3016	6.1419	-0.2061	0.0339	-0.1397	0.3888	-0.0431	-0.0576	-0.1126	-0.0229	0.2491	0.3224	-0.0396	-0.0503	0.3668	-0.0136	0.4013	-18.6208	132.3287	-4.9917
59	0.6279	-0.3724	0.2665	2.3773	-0.8211	2.1093	0.0236	0.0181	-0.1286	-0.0598	0.0752	0.4683	0.1082	-0.3777	-0.0987	0.1442	-0.0964	-0.0236	0.3384	0.0104	0.4892	-31.3001	133.4348	-4.4873
60	0.8664	-0.185	0.1446	4.3149	-1.8348	1.4954	0.0296	0.2468	-0.2063	-0.2749	0.0267	0.3616	0.2287	-0.2198	-0.0563	0.2722	-0.1059	-0.1011	0.2957	-0.051	0.4084	-22.4439	126.3082	-15.3664

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	23 - 39
2	X-RAY DIFFRACTION	2	A	40 - 59
3	X-RAY DIFFRACTION	3	A	60 - 77
4	X-RAY DIFFRACTION	4	A	78 - 112
5	X-RAY DIFFRACTION	5	A	113 - 172
6	X-RAY DIFFRACTION	6	B	22 - 39
7	X-RAY DIFFRACTION	7	B	40 - 59
8	X-RAY DIFFRACTION	8	B	60 - 75
9	X-RAY DIFFRACTION	9	B	76 - 112
10	X-RAY DIFFRACTION	10	B	113 - 172
11	X-RAY DIFFRACTION	11	C	22 - 42
12	X-RAY DIFFRACTION	12	C	43 - 75
13	X-RAY DIFFRACTION	13	C	76 - 114
14	X-RAY DIFFRACTION	14	C	115 - 159
15	X-RAY DIFFRACTION	15	C	160 - 172
16	X-RAY DIFFRACTION	16	D	21 - 37
17	X-RAY DIFFRACTION	17	D	38 - 59
18	X-RAY DIFFRACTION	18	D	60 - 75
19	X-RAY DIFFRACTION	19	D	76 - 112
20	X-RAY DIFFRACTION	20	D	113 - 172
21	X-RAY DIFFRACTION	21	E	22 - 42
22	X-RAY DIFFRACTION	22	E	43 - 59
23	X-RAY DIFFRACTION	23	E	60 - 77
24	X-RAY DIFFRACTION	24	E	78 - 112
25	X-RAY DIFFRACTION	25	E	113 - 172
26	X-RAY DIFFRACTION	26	F	22 - 37
27	X-RAY DIFFRACTION	27	F	38 - 59
28	X-RAY DIFFRACTION	28	F	60 - 75
29	X-RAY DIFFRACTION	29	F	76 - 112
30	X-RAY DIFFRACTION	30	F	113 - 172
31	X-RAY DIFFRACTION	31	G	24 - 39
32	X-RAY DIFFRACTION	32	G	40 - 59
33	X-RAY DIFFRACTION	33	G	60 - 75
34	X-RAY DIFFRACTION	34	G	76 - 114
35	X-RAY DIFFRACTION	35	G	115 - 172
36	X-RAY DIFFRACTION	36	H	21 - 37
37	X-RAY DIFFRACTION	37	H	38 - 59
38	X-RAY DIFFRACTION	38	H	60 - 75
39	X-RAY DIFFRACTION	39	H	76 - 114
40	X-RAY DIFFRACTION	40	H	115 - 172
41	X-RAY DIFFRACTION	41	I	20 - 38
42	X-RAY DIFFRACTION	42	I	39 - 59
43	X-RAY DIFFRACTION	43	I	60 - 75
44	X-RAY DIFFRACTION	44	I	76 - 114
45	X-RAY DIFFRACTION	45	I	115 - 172
46	X-RAY DIFFRACTION	46	J	21 - 38
47	X-RAY DIFFRACTION	47	J	39 - 59
48	X-RAY DIFFRACTION	48	J	60 - 75
49	X-RAY DIFFRACTION	49	J	76 - 114
50	X-RAY DIFFRACTION	50	J	115 - 172
51	X-RAY DIFFRACTION	51	K	21 - 37
52	X-RAY DIFFRACTION	52	K	38 - 59
53	X-RAY DIFFRACTION	53	K	60 - 75
54	X-RAY DIFFRACTION	54	K	76 - 114
55	X-RAY DIFFRACTION	55	K	115 - 172
56	X-RAY DIFFRACTION	56	L	22 - 37
57	X-RAY DIFFRACTION	57	L	38 - 59
58	X-RAY DIFFRACTION	58	L	60 - 76
59	X-RAY DIFFRACTION	59	L	77 - 112
60	X-RAY DIFFRACTION	60	L	113 - 172

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