PDB-4dz6: Transition state mimic of nucleoside-diphosphate kinase from borr...

ID or keywords:

Entry

Database: PDB / ID: 4dz6

Title

Transition state mimic of nucleoside-diphosphate kinase from borrelia burgdorferi with bound vanadate and adp

Components

Nucleoside diphosphate kinase

Nucleoside-diphosphate kinase

Keywords

TRANSFERASE / SSGCID / NIAID /

NUCLEOSIDE DIPHOSPHATE KINASE /

KINASE /

VANADATE / TRANSITION STATE MIMIC /

TRANSITION STATE ANALOG /

Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

nucleoside-diphosphate kinase / CTP biosynthetic process / UTP biosynthetic process / GTP biosynthetic process /

nucleoside diphosphate kinase activity /

phosphorylation /

ATP binding /

metal ion binding /

cytosol
Similarity search - Function

Biological species

Borrelia burgdorferi (Lyme disease spirochete)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: Acta Crystallogr F Struct Biol Commun / Year: 2018
Title: Structure and analysis of nucleoside diphosphate kinase from Borrelia burgdorferi prepared in a transition-state complex with ADP and vanadate moieties.
Authors: Dumais, M. / Davies, D.R. / Lin, T. / Staker, B.L. / Myler, P.J. / Van Voorhis, W.C.

History

Deposition	Feb 29, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 14, 2012	Provider: repository / Type: Initial release
Revision 1.1	Jun 13, 2018	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Sep 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.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_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_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.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_comp_id / _struct_ref_seq_dif.details / _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	4dz6.cif.gz	418.3 KB	Display	PDBx/mmCIF format
PDB format	pdb4dz6.ent.gz	343.8 KB	Display	PDB format
PDBx/mmJSON format	4dz6.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/dz/4dz6 ftp://data.pdbj.org/pub/pdb/validation_reports/dz/4dz6	HTTPS FTP

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Related structure data

Related structure data	4di6SC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4di6-d 6xps-1 6joh-2 1s57-d 5bxi-1 2zua-1 6xpw-d 4f4a-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
Other databases	TargetTrack: BobuA.00664.a

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Nucleoside diphosphate kinase

B: Nucleoside diphosphate kinase

C: Nucleoside diphosphate kinase

D: Nucleoside diphosphate kinase

E: Nucleoside diphosphate kinase

F: Nucleoside diphosphate kinase

hetero molecules

132 kDa, 6 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)	78.650, 81.000, 181.430
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, 6 molecules ABCDEF

#1: Protein	Nucleoside diphosphate kinase / Nucleoside-diphosphate kinase / NDK / NDP kinase / Nucleoside-2-P kinase Mass: 21693.934 Da / Num. of mol.: 6 / Fragment: NUCLEOSIDE-DIPHOSPHATE KINASE Source method: isolated from a genetically manipulated source Source: (gene. exp.) Borrelia burgdorferi (Lyme disease spirochete) Gene: ndk, BB_0463 / Plasmid: AVA0421 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: O51419, nucleoside-diphosphate kinase

#1: Protein

Nucleoside diphosphate kinase /

Nucleoside-diphosphate kinase / NDK / NDP kinase / Nucleoside-2-P kinase

Mass: 21693.934 Da / Num. of mol.: 6 / Fragment: NUCLEOSIDE-DIPHOSPHATE KINASE
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Borrelia burgdorferi (Lyme disease spirochete)
Gene: ndk, BB_0463 / Plasmid: AVA0421 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: O51419,

nucleoside-diphosphate kinase

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Non-polymers , 5 types, 339 molecules

#2: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate Mass: 427.201 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Comment: ADP, energy-carrying molecule*YM
#3: Chemical	ChemComp-VN4 / oxido(dioxo)vanadium Mass: 98.940 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: VO₃
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-VO4 / VANADATE ION / Vanadate Mass: 114.939 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: VO₄
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 328 / Source method: isolated from a natural source / Formula: H₂O

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Details

Nonpolymer details	FOR CHAINS B, E AND F THE LIGANDS TENTATIVELY IDENTIFIED AS VO4 COULD NOT BE MODELED AS ADP OR ANY ...FOR CHAINS B, E AND F THE LIGANDS TENTATIVELY IDENTIFIED AS VO4 COULD NOT BE MODELED AS ADP OR ANY OTHER COMPONENT OF THE CRYSTALLIZATION DROP

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.23 Å³/Da / Density % sol: 44.81 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop Details: EBS INTERNAL TRACKING NUMBER ACTIVATED SODIUM ORTHOVANADATE, 2 MM ADP, BOBUA.00664.A.A1_ PS00257 AT 17 MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.97856 / Wavelength: 0.97856 Å

Detector

Type: MARCCD 300 / Detector: CCD / Date: Feb 9, 2012

Radiation

Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.97856	1
2	0.97856	1

Reflection

Resolution: 2.2→99.47 Å / Num. obs: 87269 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / B_iso Wilson estimate: 40.87 Å² / R_merge(I) obs: 0.053 / Net I/σ(I): 17.32

Reflection shell

Resolution: 2.2→2.26 Å / R_merge(I) obs: 0.311 / Mean I/σ(I) obs: 3.6 / % possible all: 99.47

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Processing

Software

Name	Version	Classification
PHASER		phasing
REFMAC	5.6.0117	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 4DI6

4di6

Resolution: 2.2→99.47 Å / Cor.coef. F_o:F_c: 0.958 / Cor.coef. F_o:F_c free: 0.937 / SU B: 10.775 / SU ML: 0.138 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.255 / ESU R Free: 0.195 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.223	3003	5.1 %	RANDOM
R_work	0.183	-	-	-
obs	0.185	59351	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 36.587 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.31 Å²	0 Å²	0 Å²
2-	-	-1.51 Å²	0 Å²
3-	-	-	1.2 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→99.47 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8065	0	116	328	8509

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	8394
X-RAY DIFFRACTION	r_angle_refined_deg	1.406	1.969	11366
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.808	5	1012
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.38	23.466	378
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.017	15	1459
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.85	15	53
X-RAY DIFFRACTION	r_chiral_restr	0.098	0.2	1252
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	6256

LS refinement shell

Resolution: 2.2→2.26 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.269	197	-
R_work	0.234	3868	-
obs	-	-	99.73 %

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	2.591	-0.5373	-0.8508	0.5724	-0.0567	0.4371	-0.0019	-0.0847	-0.1482	0.0343	-0.0029	0.0755	-0.0109	0.0023	0.0048	0.0606	-0.0201	0.0201	0.0448	0.0106	0.034	19.2567	24.5661	22.8614
2	1.6444	0.3155	-0.5162	0.5991	-0.3648	1.3317	0.0175	-0.1475	-0.001	-0.0474	-0.0515	0.1113	0.104	0.013	0.0339	0.037	-0.0062	0.0235	0.0168	-0.013	0.0645	15.2907	21.9225	19.227
3	1.5023	0.252	-2.1866	1.2159	-1.161	3.7625	-0.1877	-0.2206	-0.0615	-0.0667	0.0174	-0.064	0.4005	0.2812	0.1704	0.2229	-0.0045	0.0614	0.0507	0.0247	0.0792	12.6293	10.9522	35.2347
4	1.1182	0.0271	-0.6004	0.4888	0.204	1.7054	-0.074	-0.1231	-0.1389	0.0865	0.0407	0.0487	0.058	0.208	0.0333	0.0574	0.0009	0.0373	0.034	0.008	0.0376	21.7083	24.7274	30.9548
5	1.1374	-0.0734	-1.1822	0.5605	-0.4929	2.2729	-0.0232	-0.0507	-0.1739	0.0092	0.0052	0.0935	0.2393	-0.0122	0.0179	0.1311	-0.0373	0.0014	0.0151	0.0067	0.1047	16.7072	16.0475	25.4715
6	6.9671	0.1967	2.5718	1.1995	0.2543	1.463	0.0107	0.1431	-0.0635	-0.1819	-0.0194	0.0067	0.0414	0.164	0.0087	0.0494	0.0102	0.0228	0.0761	-0.0196	0.0372	31.6643	25.7374	7.8783
7	2.712	0.1222	-0.7557	0.1549	0.3355	1.1897	-0.0215	0.0866	0.0403	-0.0141	-0.0336	0.0467	-0.0426	-0.0684	0.0551	0.0569	-0.007	0.015	0.0454	-0.0174	0.0671	9.8319	35.5175	13.5108
8	0.8325	0.0617	-0.2707	1.7163	0.0076	0.0885	0.0633	-0.0822	-0.0408	-0.14	-0.0772	0.0112	-0.023	0.0247	0.0139	0.0448	-0.0149	-0.029	0.0572	-0.0191	0.0569	7.4988	25.745	1.591
9	8.8769	-2.8466	5.1602	0.9408	-1.6447	4.1939	-0.0857	0.3923	0.1535	-0.0257	-0.065	-0.0127	-0.0581	0.3248	0.1507	0.1481	-0.0948	-0.0824	0.1302	0.0386	0.1136	8.398	33.2094	-7.7981
10	0.5907	-0.753	-0.9942	1.2563	1.1542	2.0668	-0.0451	0.1469	-0.0917	0.0877	-0.0864	0.2164	-0.0278	-0.1875	0.1315	0.0374	-0.0189	-0.0029	0.1112	-0.0094	0.0917	4.6814	36.5957	12.29
11	1.0834	0.7859	-0.4945	1.3267	0.4952	3.2162	-0.0598	0.1801	0.1841	-0.0477	0.0264	0.1256	-0.0664	-0.0678	0.0334	0.0452	-0.0034	-0.0064	0.0563	0.0429	0.0431	17.2447	43.7405	0.4832
12	0.6608	-0.1726	0.0198	0.5883	0.6813	2.8382	0.0168	0.0218	-0.0683	0.0103	-0.0373	0.2237	0.0431	-0.3091	0.0205	0.0134	-0.0234	0.0174	0.0713	-0.0083	0.1359	0.6921	31.897	15.0284
13	1.1358	-0.0085	0.2391	1.5352	1.2168	1.5777	0.0299	-0.0145	0.1159	-0.0035	0.02	-0.1041	0.0064	0.1396	-0.0499	0.0394	-0.0319	0.0278	0.0577	-0.0125	0.0766	39.5468	42.9728	19.7214
14	1.2729	0.2058	1.0849	3.3621	0.1112	0.9423	0.1276	0.2129	-0.1527	-0.3049	0.0155	-0.3775	0.0793	0.2296	-0.1431	0.0938	-0.0643	0.0595	0.1919	-0.0554	0.2322	51.9327	40.0471	10.8404
15	10.6425	-5.6233	6.3926	9.8926	-2.7059	3.9051	-0.2486	-0.0679	0.2882	0.9604	0.1544	-1.0568	-0.0708	-0.0333	0.0941	0.2039	-0.002	-0.0618	0.1724	-0.0446	0.1806	56.9051	25.3133	17.7845
16	0.7474	-0.0368	-0.2986	1.8642	0.2694	0.1727	0.0526	-0.1605	0.0405	0.0494	0.028	-0.306	-0.0191	0.1193	-0.0806	0.012	-0.0231	0.0194	0.1812	-0.0688	0.1471	46.9771	38.8084	18.2063
17	0.6643	-0.0592	-0.3156	1.2106	-0.0519	0.6197	0.0085	-0.0815	0.0636	0.1165	0.0364	-0.2161	0.0589	0.1935	-0.0448	0.0346	0.0039	-0.0069	0.1068	-0.0403	0.0981	44.7848	34.6321	19.3454
18	1.7189	-0.2371	-0.9416	2.5492	-2.4466	3.1699	0.1751	-0.3036	0.2475	0.2787	-0.1003	-0.1362	-0.4321	0.3541	-0.0748	0.1421	-0.1357	0.0244	0.1782	-0.1258	0.2421	40.3165	57.5574	32.0468
19	1.362	0.8299	0.1206	0.7552	-0.286	0.7587	0.1333	-0.0957	0.1131	0.2047	-0.0267	0.0634	-0.2316	-0.0542	-0.1065	0.1286	-0.0073	0.0838	0.0196	-0.0268	0.1203	12.6056	55.6988	31.2208
20	1.4916	-0.2861	0.2411	0.1566	0.0959	0.6548	0.0322	-0.1655	0.2015	0.0009	0.0679	-0.1093	-0.1595	-0.1363	-0.1	0.1927	0.0312	0.0965	0.0978	-0.055	0.1358	5.2424	59.0898	37.5351
21	23.381	-2.6101	1.1859	11.2368	-8.0416	5.9027	-0.0435	0.7813	0.0999	-0.0885	0.053	0.086	-0.1688	-0.1452	-0.0095	0.4754	0.0799	-0.0381	0.2891	-0.1112	0.0693	-9.7886	61.7414	28.3393
22	1.7895	0.0636	-0.3578	0.0696	0.1905	0.7288	0.0637	-0.1022	0.2143	-0.0239	-0.0475	0.0227	-0.1711	-0.1317	-0.0162	0.1688	0.0336	0.0732	0.0617	-0.056	0.1366	6.2193	58.2299	31.9851
23	1.2316	0.3318	0.1843	1.1825	0.8687	1.0611	0.0869	0.032	0.1693	-0.0509	-0.0861	0.2075	-0.1603	-0.1285	-0.0007	0.1055	0.0241	0.0729	0.0294	0.0003	0.1251	3.2186	55.4449	27.9158
24	2.3361	-0.8201	-2.7341	0.4721	0.3347	5.3662	0.0892	-0.0569	0.2141	0.0804	-0.0129	-0.1282	-0.4032	0.2091	-0.0763	0.2209	-0.0875	0.0683	0.0543	-0.0748	0.1972	27.3767	65.7666	31.5955
25	0.3448	0.1015	0.3485	0.6761	-0.2281	0.5603	-0.0422	0.0508	0.0723	-0.0232	0.0004	-0.0619	-0.0773	0.0671	0.0418	0.0778	-0.0448	0.0664	0.051	0.0015	0.1563	31.8131	54.0727	11.004
26	0.2999	-0.1218	0.1316	1.5829	0.0909	0.0975	0.0019	0.144	0.1171	0.0207	0.0149	-0.2386	-0.0544	0.0891	-0.0168	0.1522	-0.0571	0.0872	0.0985	0.025	0.1815	38.0663	59.3092	7.7489
27	5.0484	-3.4521	2.9901	7.9168	-3.1171	5.2055	-0.0217	0.2821	0.2742	0.3537	0.1612	0.2986	-0.2919	0.089	-0.1395	0.1616	-0.0468	0.1267	0.1055	0.0776	0.3118	33.0139	73.5688	8.2538
28	2.4649	0.9707	0.5016	1.48	0.7872	0.7265	0.0124	0.1253	0.284	-0.2909	-0.0175	-0.0782	-0.3371	0.0361	0.0052	0.2006	-0.0272	0.0452	0.0505	0.0282	0.1445	30.8921	54.4038	5.9623
29	1.3032	-0.6397	-0.6509	1.8196	0.6015	1.9798	0.0535	0.02	0.2545	-0.0735	0	-0.0228	-0.3267	0.0055	-0.0535	0.1488	-0.0392	0.0557	0.0236	0.0045	0.1603	27.968	63.3063	11.2206
30	4.5021	1.0463	1.765	1.8817	0.8948	0.8442	-0.0266	0.3165	0.0573	-0.2412	0.0798	-0.1423	-0.0974	0.1343	-0.0532	0.0762	-0.0204	0.074	0.0983	-0.0109	0.0804	33.3723	40.2308	0.0729
31	1.6891	1.2021	-0.8643	3.5359	-1.124	0.5482	0.0076	-0.218	0.02	0.3511	-0.0108	-0.064	-0.0963	0.0914	0.0032	0.1351	-0.0264	0.0149	0.0858	-0.0442	0.0318	23.4817	46.9147	41.1785
32	0.852	0.2957	-0.2202	0.7797	-0.1245	0.175	-0.008	-0.2642	0.0587	0.3529	0.0256	-0.0184	-0.0538	0.1533	-0.0176	0.2448	-0.0031	0.0217	0.2136	-0.0656	0.0432	23.5376	50.7664	48.5842
33	24.2518	-6.4838	4.4632	1.7431	-1.1946	0.8234	-0.3038	-1.1596	-2.201	0.1994	0.5187	0.5216	-0.1058	-0.1892	-0.2149	0.8043	0.1501	-0.353	0.5856	-0.0726	0.7017	40.5447	48.8459	56.9861
34	1.9684	0.0218	0.2302	1.3758	0.2575	0.1076	-0.105	-0.2564	0.0506	0.3626	0.1286	0.0009	0.0038	0.0715	-0.0236	0.2589	-0.0592	-0.0048	0.2238	-0.0742	0.0477	26.4852	47.2739	46.7506
35	1.1242	-0.516	-0.1877	0.5552	-0.6145	1.9549	0.0446	-0.2209	0.1523	0.119	0.0177	-0.1079	-0.1006	0.2236	-0.0623	0.1954	-0.0722	-0.0536	0.1236	-0.0722	0.1097	34.8383	45.4691	43.259
36	1.7003	0.2603	0.406	2.598	1.5421	1.5695	-0.0609	-0.2609	0.098	0.3349	-0.0531	0.3055	-0.0188	-0.1921	0.114	0.1645	0.0126	0.085	0.1073	-0.0129	0.0617	10.3832	41.764	45.593

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 29
2	X-RAY DIFFRACTION	2	A	30 - 47
3	X-RAY DIFFRACTION	3	A	48 - 75
4	X-RAY DIFFRACTION	4	A	76 - 122
5	X-RAY DIFFRACTION	5	A	123 - 157
6	X-RAY DIFFRACTION	6	A	158 - 169
7	X-RAY DIFFRACTION	7	B	2 - 35
8	X-RAY DIFFRACTION	8	B	36 - 55
9	X-RAY DIFFRACTION	9	B	56 - 77
10	X-RAY DIFFRACTION	10	B	78 - 95
11	X-RAY DIFFRACTION	11	B	96 - 131
12	X-RAY DIFFRACTION	12	B	132 - 169
13	X-RAY DIFFRACTION	13	C	5 - 35
14	X-RAY DIFFRACTION	14	C	36 - 55
15	X-RAY DIFFRACTION	15	C	56 - 66
16	X-RAY DIFFRACTION	16	C	67 - 95
17	X-RAY DIFFRACTION	17	C	96 - 157
18	X-RAY DIFFRACTION	18	C	158 - 169
19	X-RAY DIFFRACTION	19	D	2 - 30
20	X-RAY DIFFRACTION	20	D	31 - 56
21	X-RAY DIFFRACTION	21	D	57 - 66
22	X-RAY DIFFRACTION	22	D	67 - 96
23	X-RAY DIFFRACTION	23	D	97 - 154
24	X-RAY DIFFRACTION	24	D	155 - 169
25	X-RAY DIFFRACTION	25	E	3 - 29
26	X-RAY DIFFRACTION	26	E	30 - 55
27	X-RAY DIFFRACTION	27	E	56 - 75
28	X-RAY DIFFRACTION	28	E	76 - 96
29	X-RAY DIFFRACTION	29	E	97 - 152
30	X-RAY DIFFRACTION	30	E	153 - 169
31	X-RAY DIFFRACTION	31	F	3 - 28
32	X-RAY DIFFRACTION	32	F	29 - 56
33	X-RAY DIFFRACTION	33	F	57 - 66
34	X-RAY DIFFRACTION	34	F	67 - 96
35	X-RAY DIFFRACTION	35	F	97 - 146
36	X-RAY DIFFRACTION	36	F	147 - 169

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