PDB-4z53: Quinolone(Trovafloxacin)-DNA cleavage complex of topoisomerase IV...

ID or keywords:

Entry

Database: PDB / ID: 4z53

Title

Quinolone(Trovafloxacin)-DNA cleavage complex of topoisomerase IV from S. pneumoniae

Components

(E-site DNA) x 4
DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A

Keywords

ISOMERASE / Topo IV / Cleavage complex / DNA / quinolone

Function / homology

Function and homology information

DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / DNA topoisomerase (ATP-hydrolysing) / extrinsic component of plasma membrane / DNA topological change / chromosome segregation / chromosome / DNA binding / ATP binding / metal ion binding
Similarity search - Function

Biological species

Streptococcus pneumoniae serotype 4 (bacteria)

Streptococcus pneumoniae TIGR4 (bacteria)

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.26 Å

Authors

Laponogov, I. / Veselkov, D.A. / Pan, X.-S. / Selvarajah, J. / Crevel, I.M.-T. / Fisher, L.M. / Sanderson, M.R.

Funding support

United Kingdom, 1items

Citation

Journal: To Be Published
Title: Structural studies of the drug-stabilized cleavage complexes of topoisomerase IV and gyrase from Streptococcus pneumoniae
Authors: Laponogov, I. / Veselkov, D.A. / Pan, X.-S. / Selvarajah, J. / Crevel, I.M.-T. / Fisher, L.M. / Sanderson, M.R.

History

Deposition	Apr 2, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Sep 14, 2016	Provider: repository / Type: Initial release
Revision 1.1	Aug 30, 2017	Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / struct_conn / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Jan 10, 2024	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_conn_type 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_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.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4z53.cif.gz	591.6 KB	Display	PDBx/mmCIF format
PDB format	pdb4z53.ent.gz	482 KB	Display	PDB format
PDBx/mmJSON format	4z53.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4z53_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	4z53_full_validation.pdf.gz	1.1 MB	Display
Data in XML	4z53_validation.xml.gz	52.7 KB	Display
Data in CIF	4z53_validation.cif.gz	71.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/z5/4z53 ftp://data.pdbj.org/pub/pdb/validation_reports/z5/4z53	HTTPS FTP

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Related structure data

Related structure data	4z2cC 4z2dC 4z2eC 4z3oC 4z4qC 3k9fS 3ksa 3ksb 3rad 3rae 3raf 4i3h 4koe 4pxp PDB Unreleased entry S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4kpf-d 4kpe-d 6fm4-d 4koe-d 3raf-d 3rae-d 4plb-d 4z3o-d 3rad-d 4z4q-d 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	#255 - Mar 2021 Cisplatin and DNA similarity (2) #67 - Jul 2005 TATA-Binding Protein similarity (1) #168 - Dec 2013 DNA Helicase similarity (3) #91 - Jul 2007 Thymine Dimers similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #253 - Jan 2021 Expressome similarity (1) #73 - Jan 2006 Topoisomerase similarity (20) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #135 - Mar 2011 Integrase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #227 - Nov 2018 Telomerase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #84 - Dec 2006 Transposase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #23 - Nov 2001 DNA similarity (2) #3 - Mar 2000 DNA Polymerase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #131 - Nov 2010 Inteins similarity (7) #119 - Nov 2009 Designed DNA Crystal similarity (1) #125 - May 2010 Parvoviruses similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A

B: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A

E: E-site DNA

F: E-site DNA

G: E-site DNA

H: E-site DNA

hetero molecules

180 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)	157.830, 157.830, 210.580
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	152
Space group name H-M	P3₁21

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Protein , 1 types, 2 molecules AB

#1: Protein	DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A / Topoisomerase IV subunit B / Topoisomerase IV subunit A Mass: 84211.422 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) (bacteria), (gene. exp.) Streptococcus pneumoniae TIGR4 (bacteria) Strain: ATCC BAA-334 / TIGR4 / Gene: parE, SP_0852, parC, SP_0855 / Production host: Escherichia coli (E. coli) / References: UniProt: Q59961, UniProt: P72525, EC: 5.99.1.3

#1: Protein

DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A / Topoisomerase IV subunit B / Topoisomerase IV subunit A

Mass: 84211.422 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) (bacteria), (gene. exp.)

Streptococcus pneumoniae TIGR4 (bacteria)
Strain: ATCC BAA-334 / TIGR4 / Gene: parE, SP_0852, parC, SP_0855 / Production host:

Escherichia coli (E. coli) / References: UniProt: Q59961, UniProt: P72525, EC: 5.99.1.3

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DNA chain , 4 types, 4 molecules EFGH

#2: DNA chain	E-site DNA Mass: 2121.436 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Escherichia coli (E. coli)
#3: DNA chain	E-site DNA Mass: 3348.209 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Escherichia coli (E. coli)
#4: DNA chain	E-site DNA Mass: 2113.410 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Escherichia coli (E. coli)
#5: DNA chain	E-site DNA Mass: 3358.211 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Escherichia coli (E. coli)

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Non-polymers , 3 types, 10 molecules

#6: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#7: Chemical	ChemComp-TR6 / Trovafloxacin / 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid Mass: 416.353 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₀H₁₅F₃N₄O₃ / Comment: antibiotic*YM
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 4.82 Å³/Da / Density % sol: 74.5 %
Crystal grow	Temperature: 297 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 50 mM Na cacodylate, 100-150 mM NaCl, 4-7% isopropanol PH range: 6.0-7.0 / Temp details: incubator

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Mar 4, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 3.01→73.9 Å / Num. obs: 60603 / % possible obs: 99.95 % / Redundancy: 10.07 % / R_merge(I) obs: 0.098 / Net I/σ(I): 5.9094
Reflection shell	Resolution: 3.01→3.09 Å / Redundancy: 10.38 % / R_merge(I) obs: 0.99 / Mean I/σ(I) obs: 0.75 / % possible all: 99.92

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Processing

Software

Name	Version	Classification
PHENIX	1.8_1069	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3K9F

3k9f

Resolution: 3.26→73.896 Å / SU ML: 0.27 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 21.6 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2071	2403	5.02 %	Random
R_work	0.1732	-	-	-
obs	0.175	47829	99.89 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 3.26→73.896 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10286	730	64	4	11084

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	11352
X-RAY DIFFRACTION	f_angle_d	0.709	15599
X-RAY DIFFRACTION	f_dihedral_angle_d	15.436	4103
X-RAY DIFFRACTION	f_chiral_restr	0.046	1797
X-RAY DIFFRACTION	f_plane_restr	0.002	1912

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
3.2601-3.3267	0.2737	156	0.2149	2603	X-RAY DIFFRACTION	100
3.3267-3.399	0.2404	140	0.2055	2617	X-RAY DIFFRACTION	100
3.399-3.4781	0.266	167	0.1952	2619	X-RAY DIFFRACTION	100
3.4781-3.565	0.2294	133	0.1881	2654	X-RAY DIFFRACTION	100
3.565-3.6614	0.226	122	0.1865	2678	X-RAY DIFFRACTION	100
3.6614-3.7692	0.2251	147	0.1781	2627	X-RAY DIFFRACTION	100
3.7692-3.8908	0.22	117	0.1709	2648	X-RAY DIFFRACTION	100
3.8908-4.0299	0.2343	103	0.1628	2706	X-RAY DIFFRACTION	100
4.0299-4.1912	0.1786	157	0.155	2612	X-RAY DIFFRACTION	100
4.1912-4.3819	0.1719	135	0.1428	2705	X-RAY DIFFRACTION	100
4.3819-4.6129	0.1623	152	0.1354	2637	X-RAY DIFFRACTION	100
4.6129-4.9019	0.2031	155	0.1459	2657	X-RAY DIFFRACTION	100
4.9019-5.2803	0.1852	115	0.1617	2722	X-RAY DIFFRACTION	100
5.2803-5.8114	0.216	163	0.1877	2651	X-RAY DIFFRACTION	100
5.8114-6.6519	0.2516	152	0.1978	2701	X-RAY DIFFRACTION	100
6.6519-8.3788	0.1933	134	0.1817	2748	X-RAY DIFFRACTION	100
8.3788-73.9154	0.1913	155	0.1842	2841	X-RAY DIFFRACTION	100

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	0.6248	0.5778	-0.0641	8.5679	-6.1642	5.2051	-0.0681	-0.1504	-0.0752	0.374	-0.0295	-0.6669	0.1402	0.227	0.0862	0.5191	0.0311	0.0104	0.4905	-0.0728	0.3438	-0.5274	176.1409	255.1031
2	2.1171	1.7013	0.2887	6.8992	0.0736	8.5303	0.1853	-0.3806	0.0925	0.2859	-0.2126	-0.6074	-0.3469	0.2862	0.0316	0.3741	0.0205	0.0412	0.4584	0.0217	0.4669	6.5022	198.6079	237.9109
3	9.6932	1.1892	-5.0983	3.6537	-3.0085	4.3223	0.5708	1.2383	-0.3545	0.5896	0.4617	0.5368	-0.7641	-0.1716	-0.8314	0.8485	0.3947	-0.153	0.939	-0.2675	0.5325	10.1411	143.4934	249.9991
4	0.2798	-0.8835	0.5378	4.0222	-2.433	1.4295	-0.2429	0.7466	0.1844	0.2716	-0.3184	-1.4994	0.182	1.7822	0.5348	0.5373	0.3365	-0.4781	1.5936	-0.4838	1.2315	26.7584	134.754	246.2732
5	2.8174	1.4947	1.104	3.29	1.0738	3.7283	-0.1549	0.1438	-0.3241	-0.3034	0.2561	0.09	0.0906	0.1975	-0.0966	0.6918	0.0399	0.0077	0.3891	0.0161	0.3701	-5.8104	152.455	241.8576
6	4.5963	-2.7261	1.5899	3.8277	-4.8564	7.6957	-0.1224	0.7828	-0.4386	0.9562	0.2175	0.4387	-1.2119	-0.2185	0.1355	0.818	-0.0345	-0.0904	0.6013	-0.1431	0.4218	-6.1891	188.307	254.9732
7	4.6243	1.1796	0.6104	4.1126	2.4725	3.2296	-0.1533	0.0887	-0.0975	0.0116	0.2092	0.6805	0.5516	-0.6489	-0.0536	0.9063	-0.2107	0.0255	0.602	0.1493	0.6431	-26.0678	124.2156	254.1985
8	4.8933	2.4875	0.7384	7.9932	2.5354	2.0085	-0.0439	-0.0109	0.4126	-0.0468	-0.0553	0.3835	-0.2977	-0.2037	0.097	0.5954	0.1383	0.0246	0.3834	0.0127	0.2321	-14.8166	159.7195	263.0773
9	2.2517	0.8232	0.3023	3.1204	-0.2621	2.3712	0.1729	-0.113	-0.3618	0.5085	0.0666	-0.0595	0.7227	0.2366	-0.2145	0.8582	0.162	-0.06	0.4261	-0.017	0.4392	-7.5056	146.132	264.1769
10	-0.0384	0.0793	0.4406	8.2175	3.8845	3.4902	-0.0724	0.0775	0.1176	-0.0322	0.0186	0.4186	0.2657	-0.2638	0.1088	0.3362	0.0094	0.0665	0.5178	0.0725	0.3891	-1.7877	178.6471	204.9464
11	3.9901	1.31	1.547	6.6409	-1.5539	7.8421	0.3367	0.5055	0.1251	0.2855	-0.0427	0.5165	-0.4811	-0.39	-0.305	0.4217	0.1415	0.0436	0.5532	-0.0132	0.3387	-4.4831	200.6487	224.3594
12	3.0727	0.755	-4.4289	1.8283	-0.4086	6.6533	-0.3329	-1.6497	-0.3204	0.5241	0.5863	-0.2989	-0.4516	-0.7777	-0.1961	0.6132	0.035	-0.1724	1.0653	0.286	0.5771	-15.5366	146.2224	207.1067
13	2.8295	1.5126	-1.96	3.1752	-0.4402	1.5246	0.009	-0.4828	0.7322	-0.3294	0.4753	0.2366	-0.4949	-1.1115	-0.43	0.4408	0.0566	0.0045	1.2665	0.3332	1.1911	-32.3805	138.9983	209.9566
14	2.5659	-1.1833	0.5331	5.3436	-1.2582	4.0678	-0.1619	-0.0858	-0.1146	0.5756	0.2506	0.134	-0.4838	-0.0894	-0.0715	0.5547	0.0714	0.0623	0.3953	0.0013	0.3566	1.02	153.4347	216.0668
15	4.6846	3.0627	1.5238	4.2282	4.6491	6.7499	-0.2751	0.0513	-0.0341	-0.773	0.8993	-0.2181	-1.0051	0.2776	-0.4615	0.8126	0.0429	-0.0136	0.6108	0.0797	0.435	5.2804	189.6195	206.1119
16	7.1113	-1.2029	-0.291	3.8597	-1.1823	4.063	0.1292	-0.1397	-0.0261	0.1921	0.0615	-0.3334	0.1843	0.4867	-0.1863	0.6419	0.0344	0.0342	0.436	-0.1407	0.555	20.1903	125.6204	201.187
17	2.9514	-1.4266	1.4865	3.6887	-1.6749	2.883	-0.4249	0.3186	-0.0328	0.289	-0.0439	-0.4949	-0.2532	0.1727	0.493	0.5896	-0.0651	0.0859	0.5753	0.024	0.3521	10.566	161.5306	195.6823
18	2.0659	-0.3958	-0.2346	2.8096	0.7908	1.8487	0.0329	0.3192	-0.0363	-0.4612	0.2618	-0.0662	0.1027	-0.1381	-0.3059	0.6934	-0.0184	0.0304	0.4869	0.0232	0.3547	2.3187	149.085	193.3608
19	1.7118	1.7469	-1.5243	8.196	-3.3675	3.0104	-0.3865	-0.398	1.6651	0.0642	0.8201	0.8339	-0.3842	0.9306	-0.318	0.6533	0.1471	-0.1485	1.0952	-0.3005	1.0138	25.0237	151.6361	233.3118
20	2.2663	1.6514	1.7518	3.1232	-0.6187	3.3744	-0.5592	-1.3853	-0.2767	0.4281	0.7148	-0.2548	-0.0551	-0.0942	-0.2075	1.0815	0.4944	-0.3145	1.3404	-0.0389	1.0309	18.7901	130.425	257.2486
21	1.4962	0.3647	-0.7681	0.846	0.1728	2.0951	-0.4751	0.2097	-0.3683	0.1484	0.4228	-0.6397	0.3867	0.5875	0.0854	0.8955	0.4418	-0.0488	1.1267	-0.2362	0.9411	21.1112	128.734	234.7529
22	1.8836	-2.8291	-0.2802	4.7913	1.4933	2.0905	-0.2105	-2.3753	1.3624	0.4714	0.8263	0.9508	-0.1258	-0.4407	-0.4779	0.4875	0.0669	0.1537	1.2405	-0.0694	1.2633	-29.7383	154.1438	224.8975
23	2.0028	-0.8719	-0.4057	3.8596	1.2793	5.987	0.2265	0.6428	-0.0182	-1.0501	0.2736	0.6797	-0.654	-0.5216	-0.4483	1.0652	-0.3396	-0.2878	0.9865	0.1478	0.9922	-25.0889	134.7527	198.5955
24	2.5917	-0.7454	-0.9683	2.434	-1.0133	1.4361	-0.2947	-0.481	-0.8121	0.2977	0.4387	0.9586	0.3412	-0.4238	-0.0878	0.7208	-0.255	0.0382	1.0176	0.3876	1.1324	-27.3015	130.9708	220.7569
25	0.5331	0.4741	-1.0986	0.4658	-0.9316	2.7178	0.3462	0.4334	0.1999	0.3527	0.6414	0.5794	-0.0076	-1.2329	-0.9366	1.2366	0.1111	0.1362	1.2857	0.3676	1.5055	-25.4749	154.8811	205.7149
26	5.8194	-1.8136	-0.0099	5.1007	1.9081	2.5595	0.3262	0.4477	-0.9102	-0.4093	0.138	0.7379	1.0391	0.0039	-0.5085	1.2929	0.2324	-0.2018	0.959	0.0311	0.7078	-0.9973	131.7382	244.0733
27	6.2297	0.5663	0.5886	4.6536	-2.2403	3.2424	0.2576	-0.3868	-1.0409	0.2335	0.2444	-0.4309	0.7058	0.2667	-0.5299	1.0928	-0.0234	-0.1551	0.9825	-0.08	0.6632	-5.2949	133.3778	211.8464
28	3.9877	-3.2253	-3.7674	3.6548	1.0384	7.4041	-0.2874	-0.4153	0.1065	-0.0014	-0.4264	0.4985	-0.687	0.1304	0.536	1.2549	0.2866	-0.3347	1.3142	-0.4303	1.1605	-8.9375	133.5497	221.3987
29	9.7702	4.7972	-3.6556	4.9404	0.1527	2.8319	-0.4436	-0.3283	0.0209	0.3139	-0.5639	-0.8949	-0.7499	-0.3069	0.8851	1.2209	-0.1787	-0.2135	1.1983	0.0782	0.9003	2.5739	132.4972	234.5497

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain "A" and resseq 1343:1382
2	X-RAY DIFFRACTION	2	chain "A" and resseq 1383:1429
3	X-RAY DIFFRACTION	3	chain "A" and resseq 1018:1030
4	X-RAY DIFFRACTION	4	chain "A" and resseq 1002:1017
5	X-RAY DIFFRACTION	5	chain "A" and resseq 1031:1154
6	X-RAY DIFFRACTION	6	chain "A" and resseq 1430:1455
7	X-RAY DIFFRACTION	7	chain "A" and resseq 1239:1322
8	X-RAY DIFFRACTION	8	chain "A" and resseq 1456:1484
9	X-RAY DIFFRACTION	9	chain "A" and (resseq 1155:1238 or resseq 1323:1342)
10	X-RAY DIFFRACTION	10	chain "B" and resseq 1343:1382
11	X-RAY DIFFRACTION	11	chain "B" and resseq 1383:1429
12	X-RAY DIFFRACTION	12	chain "B" and resseq 1018:1030
13	X-RAY DIFFRACTION	13	chain "B" and resseq 1002:1017
14	X-RAY DIFFRACTION	14	chain "B" and resseq 1031:1154
15	X-RAY DIFFRACTION	15	chain "B" and resseq 1430:1455
16	X-RAY DIFFRACTION	16	chain "B" and resseq 1239:1322
17	X-RAY DIFFRACTION	17	chain "B" and resseq 1456:1484
18	X-RAY DIFFRACTION	18	chain "B" and (resseq 1155:1238 or resseq 1323:1342)
19	X-RAY DIFFRACTION	19	chain "A" and resseq 539:581
20	X-RAY DIFFRACTION	20	chain "A" and resseq 610:634
21	X-RAY DIFFRACTION	21	chain "A" and (resseq 415:538 or resseq 582:609 or resseq 635:640 or resid 742)
22	X-RAY DIFFRACTION	22	chain "B" and resseq 539:581
23	X-RAY DIFFRACTION	23	chain "B" and resseq 610:634
24	X-RAY DIFFRACTION	24	chain "B" and (resseq 415:538 or resseq 582:609 or resseq 635:640 or resid 742)
25	X-RAY DIFFRACTION	25	chain "B" and resseq 641:643
26	X-RAY DIFFRACTION	26	(chain "E" or chain "F" ) and resid 1:15
27	X-RAY DIFFRACTION	27	(chain "G" or chain "H" ) and resid 1:15
28	X-RAY DIFFRACTION	28	(chain "E" or chain "F" ) and (resid 0 or resid 100)
29	X-RAY DIFFRACTION	29	(chain "G" or chain "H" ) and (resid 0 or resid 100)

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