PDB-4z4q: Quinazolinedione(PD 0305970)-DNA cleavage complex of topoisomeras...

ID or keywords:

Entry

Database: PDB / ID: 4z4q

Title

Quinazolinedione(PD 0305970)-DNA cleavage complex of topoisomerase IV from S. pneumoniae

Components

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

Keywords

ISOMERASE / Topoisomerase IV / Cleavage complex / DNA / quinolone

Function / homology

Function and homology information

DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) complex / 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 / cytoplasm
Similarity search - Function

Biological species

Streptococcus pneumoniae serotype 4 (bacteria)
pBR322 based IG-lambda expression vector (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.04 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 / _struct_conn.details ..._pdbx_audit_support.funding_organization / _struct_conn.details / _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
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 / struct_conn / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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	4z4q.cif.gz	597.5 KB	Display	PDBx/mmCIF format
PDB format	pdb4z4q.ent.gz	485.1 KB	Display	PDB format
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Validation report

Summary document	4z4q_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	4z4q_full_validation.pdf.gz	1.2 MB	Display
Data in XML	4z4q_validation.xml.gz	52.1 KB	Display
Data in CIF	4z4q_validation.cif.gz	71.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/z4/4z4q ftp://data.pdbj.org/pub/pdb/validation_reports/z4/4z4q	HTTPS FTP

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Related structure data

Related structure data	4z2cC 4z2dC 4z2eC 4z3oC 4z53C 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	3ltn-d 3raf-d 4kpe-d 4z3o-d 3rad-d 6qx2-1 4z2c-d 6waa-1 5cdq-1 2xkk-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	#67 - Jul 2005 TATA-Binding Protein similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (2) #168 - Dec 2013 DNA Helicase similarity (3) #91 - Jul 2007 Thymine Dimers similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #253 - Jan 2021 Expressome similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #73 - Jan 2006 Topoisomerase similarity (20) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #227 - Nov 2018 Telomerase similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #84 - Dec 2006 Transposase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #135 - Mar 2011 Integrase similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #23 - Nov 2001 DNA similarity (2) #139 - Jul 2011 DNA Methyltransferase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #131 - Nov 2010 Inteins similarity (7) #8 - Aug 2000 Restriction Enzymes similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #125 - May 2010 Parvoviruses similarity (1) #119 - Nov 2009 Designed DNA Crystal 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: V-site DNA

F: V-site DNA

G: V-site DNA

H: V-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)	158.020, 158.020, 211.220
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) 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)
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	V-site DNA Mass: 2121.436 Da / Num. of mol.: 1 / Source method: obtained synthetically Source: (synth.) pBR322 based IG-lambda expression vector (others)
#3: DNA chain	V-site DNA Mass: 3317.199 Da / Num. of mol.: 1 / Source method: obtained synthetically Source: (synth.) pBR322 based IG-lambda expression vector (others)
#4: DNA chain	V-site DNA Mass: 2168.445 Da / Num. of mol.: 1 / Source method: obtained synthetically Source: (synth.) pBR322 based IG-lambda expression vector (others)
#5: DNA chain	V-site DNA Mass: 3333.198 Da / Num. of mol.: 1 / Source method: obtained synthetically Source: (synth.) pBR322 based IG-lambda expression vector (others)

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Non-polymers , 3 types, 14 molecules

#6: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#7: Chemical	ChemComp-PDQ / 3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione Mass: 361.414 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₈H₂₄FN₅O₂
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 8 / 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: 4.81 Å³/Da / Density % sol: 74.44 %
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: I24 / Wavelength: 0.9686 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 26, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9686 Å / Relative weight: 1
Reflection	Resolution: 2.88→44.59 Å / Num. obs: 69416 / % possible obs: 99.88 % / Redundancy: 6.45 % / R_merge(I) obs: 0.087 / Net I/σ(I): 6.598
Reflection shell	Resolution: 2.88→2.95 Å / Redundancy: 5.79 % / R_merge(I) obs: 0.68 / Mean I/σ(I) obs: 1.11 / % possible all: 99.89

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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: 3.04→44.588 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 21.18 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2047	2932	4.96 %	Random
R_work	0.1617	-	-	-
obs	0.1639	59072	99.87 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.04→44.588 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10507	719	56	8	11290

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	11551
X-RAY DIFFRACTION	f_angle_d	1.41	15839
X-RAY DIFFRACTION	f_dihedral_angle_d	17.755	4246
X-RAY DIFFRACTION	f_chiral_restr	0.086	1818
X-RAY DIFFRACTION	f_plane_restr	0.006	1942

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 (%)
3.04-3.0899	0.3051	148	0.232	2602	X-RAY DIFFRACTION	100
3.0899-3.1431	0.3039	120	0.2307	2700	X-RAY DIFFRACTION	100
3.1431-3.2003	0.303	140	0.2141	2594	X-RAY DIFFRACTION	100
3.2003-3.2618	0.2807	130	0.2155	2659	X-RAY DIFFRACTION	100
3.2618-3.3284	0.2533	136	0.1909	2638	X-RAY DIFFRACTION	100
3.3284-3.4007	0.2645	137	0.1913	2647	X-RAY DIFFRACTION	100
3.4007-3.4798	0.2372	137	0.1826	2636	X-RAY DIFFRACTION	100
3.4798-3.5668	0.278	109	0.1748	2690	X-RAY DIFFRACTION	100
3.5668-3.6632	0.2232	125	0.1695	2670	X-RAY DIFFRACTION	100
3.6632-3.7709	0.2165	126	0.1625	2686	X-RAY DIFFRACTION	100
3.7709-3.8926	0.185	152	0.1532	2618	X-RAY DIFFRACTION	100
3.8926-4.0316	0.1955	133	0.1439	2666	X-RAY DIFFRACTION	100
4.0316-4.1929	0.1895	155	0.1363	2660	X-RAY DIFFRACTION	100
4.1929-4.3836	0.162	123	0.13	2686	X-RAY DIFFRACTION	100
4.3836-4.6145	0.1591	144	0.1176	2646	X-RAY DIFFRACTION	100
4.6145-4.9032	0.1423	163	0.1322	2675	X-RAY DIFFRACTION	100
4.9032-5.2813	0.1776	164	0.1377	2678	X-RAY DIFFRACTION	100
5.2813-5.8117	0.2162	136	0.1597	2685	X-RAY DIFFRACTION	100
5.8117-6.6503	0.2101	154	0.1777	2716	X-RAY DIFFRACTION	100
6.6503-8.3696	0.1925	129	0.1656	2759	X-RAY DIFFRACTION	100
8.3696-44.5932	0.2107	171	0.1772	2829	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	0.4921	0.0275	0.0053	6.7796	-6.0384	5.5349	-0.289	-0.0091	0.0197	0.4427	0.096	-0.6284	-0.1569	0.1578	0.1752	0.5476	0.0048	-0.0549	0.3594	-0.0737	0.3066	-0.309	176.6189	44.2954
2	5.639	-0.7428	1.2227	4.2495	0.8375	5.6495	-0.1632	-0.359	0.4415	0.3451	-0.2197	-1.0613	-0.3658	0.7725	0.3528	0.3487	-0.0318	-0.1198	0.4992	0.1856	0.5862	6.3866	198.7449	26.9677
3	5.9796	0.9105	-2.9661	2.7125	-0.5233	4.2316	0.0271	1.4629	-0.134	0.2444	0.6115	0.2379	-0.3054	-0.0973	-0.6083	0.6178	0.3408	-0.1351	0.9977	-0.1694	0.5318	10.7181	144.1164	39.2055
4	0.0929	-0.0811	-0.0577	0.0735	0.0133	0.2477	-0.1102	0.4375	0.8062	-0.4791	-0.4466	-0.2009	0.3437	1.3175	0.5649	0.5721	0.2974	-0.1133	1.3382	0.0152	1.0054	27.9887	136.1854	35.2641
5	2.5035	0.6223	0.2021	2.6419	1.582	3.6058	-0.0597	0.1773	-0.0465	-0.1796	0.0763	0.0629	0.0239	0.0903	-0.0102	0.5422	0.0133	-0.0191	0.3292	0.0655	0.3013	-5.6016	152.713	31.1354
6	4.4355	-3.5435	2.5391	9.1931	-6.3131	4.352	-0.1184	0.5784	-0.11	0.7894	0.1407	-0.0095	-0.9046	-0.0785	-0.0397	0.6381	-0.1093	-0.0152	0.534	-0.0937	0.3668	-6.1738	188.76	44.2906
7	3.6755	-0.2002	-0.0683	4.444	0.2584	3.0134	0.0544	0.0764	-0.1076	-0.1408	0.0327	0.4992	0.4725	-0.4897	-0.0815	0.6958	-0.2062	-0.0288	0.4424	0.0948	0.472	-25.5103	124.392	43.8219
8	4.5469	2.0486	1.2927	5.6672	1.779	2.5736	-0.2184	-0.1675	0.4037	0.1853	-0.111	0.2857	-0.2686	-0.2454	0.3538	0.5227	0.1048	0.0251	0.2668	-0.0114	0.2149	-14.384	159.9282	52.5296
9	2.5699	0.5424	-0.0661	2.3059	-1.5413	1.9247	0.0193	-0.2106	-0.187	0.4147	0.0597	-0.0702	0.2154	0.1112	-0.0646	0.633	0.0672	-0.019	0.3073	-0.0321	0.2903	-6.9182	146.4206	53.5761
10	0.419	0.9142	0.707	7.8474	4.934	3.7993	-0.0106	-0.066	0.1207	-0.1491	-0.2594	0.2719	0.1458	-0.3382	0.2724	0.333	0.0472	0.0603	0.4964	0.1392	0.3663	-1.638	178.6311	-5.9161
11	3.254	0.3296	1.0086	5.9968	-0.1207	6.4872	0.0674	-0.2126	-0.1383	0.2131	0.1309	0.5597	-0.4445	-0.5538	-0.1632	0.2425	0.0996	0.0791	0.3979	0.1035	0.3524	-4.8047	200.6642	13.4726
12	9.1499	-3.1331	2.4075	6.4359	0.9812	1.9994	-0.0309	-1.6617	-0.4986	0.2759	0.4337	-0.4247	0.3142	-1.2885	-0.3315	0.5407	-0.1324	-0.1271	0.6838	0.1693	0.4458	-15.2915	146.4225	-3.1778
13	0.5023	-1.2702	0.1392	3.3887	0.2595	2.0573	0.0841	-0.6254	-0.1258	-0.3799	-0.2931	0.9969	0.0438	-1.1287	0.1336	0.4107	0.0257	-0.1721	0.9135	-0.0938	0.899	-32.6184	139.7061	0.2904
14	2.7859	0.0449	0.213	3.881	-1.1143	4.4108	-0.1268	-0.1201	-0.1339	0.2551	0.1354	-0.0119	-0.0381	-0.1288	-0.0093	0.4346	0.0519	0.0437	0.3096	0.021	0.2806	1.4716	153.5584	5.5015
15	4.2999	2.9241	2.4429	4.8239	6.257	8.8135	0.0566	-0.1301	0.0557	-0.2403	0.5224	-0.3974	-0.2533	0.4395	-0.4503	0.5953	0.121	0.0371	0.4901	0.0767	0.4417	5.3703	189.7093	-4.924
16	2.7577	0.81	0.1506	3.0233	0.2151	3.0759	0.2343	-0.0468	-0.0869	-0.2732	-0.1778	-0.5254	0.1023	0.3601	-0.0452	0.6841	0.1858	0.1883	0.4528	-0.0072	0.6036	20.307	125.3717	-9.2106
17	3.6361	-2.1919	0.3403	4.3515	-0.5779	2.6966	-0.0517	0.5113	0.2199	-0.1239	-0.4435	-0.5137	-0.1571	0.1789	0.4902	0.5833	0.0292	0.0876	0.5031	0.1075	0.2721	10.8775	161.3567	-15.063
18	2.2242	0.1001	-0.1874	1.9432	0.086	2.0264	0.0988	0.4165	-0.0698	-0.6604	0.0177	-0.1	0.3262	-0.0076	-0.0985	0.7197	0.0795	0.071	0.4614	0.0208	0.3009	2.486	148.7683	-17.2328
19	2.8548	0.9431	-3.5802	7.0741	-3.5383	5.3003	-0.2843	0.186	1.5538	-0.0959	0.7243	0.3612	-0.1628	0.4648	-0.3461	0.4116	0.0044	-0.1561	0.7257	-0.0618	0.7656	25.4071	152.4449	22.2778
20	3.4246	-0.2343	0.8365	7.3749	0.1191	4.1051	-0.3915	-0.6853	-0.2309	0.6455	0.3036	-0.7211	0.6333	0.8824	0.0895	0.9506	0.4042	-0.187	1.2101	0.2291	0.7435	19.7567	131.4743	46.4462
21	1.5196	0.0521	0.1991	0.8989	-0.3267	1.924	-0.1909	0.076	-0.2069	-0.0997	0.0698	-0.458	0.6394	0.8111	0.1109	0.7894	0.4031	-0.0073	0.9474	-0.0119	0.7923	21.962	129.6255	23.9344
22	5.3531	0.5767	2.1395	2.0756	-0.3425	8.2147	-0.8072	-0.6887	0.0565	1.0002	0.5505	0.2934	-1.595	-0.275	0.195	0.8397	0.1684	-0.0642	0.7397	-0.0536	0.7331	-28.7183	157.3123	18.7835
23	4.7726	-1.6811	2.2883	3.8663	1.6936	3.0407	0.505	0.2086	-0.7139	-0.1477	-0.5202	0.974	0.6826	-0.6071	0.063	1.1796	-0.4344	-0.1415	1.0952	-0.0969	0.7912	-25.1414	134.847	-11.1595
24	1.686	-0.7735	-0.5192	0.8296	-0.2325	2.9623	-0.2516	0.0939	-0.4123	-0.0859	0.1569	0.5797	0.5298	-0.5624	0.1024	0.709	-0.3378	-0.093	0.8252	0.1318	0.7382	-27.2707	131.577	11.0323
25	4.8549	0.0669	2.8098	2.434	2.6814	4.4279	0.4216	-0.1542	-0.4764	0.2324	0.1668	0.2403	1.2081	-0.6758	-0.5716	1.0685	0.0412	-0.0546	0.6973	0.1933	0.5303	-0.1385	131.9285	33.5375
26	4.9361	0.0208	3.1427	2.7575	-2.809	4.8484	0.6584	0.4337	-0.7344	-0.2742	0.0425	-0.1808	1.6312	0.4486	-0.6566	1.0164	0.0029	-0.0752	0.6628	-0.1508	0.5435	-5.1491	133.2863	1.6626
27	5.1957	3.5206	-4.5471	3.5765	-3.5436	7.4869	-0.5093	0.0976	0.0287	-0.652	0.1959	-0.6296	0.4062	-0.2222	0.2565	0.8505	0.4908	0.0291	1.2418	-0.235	0.6256	-8.9567	132.3534	11.2072
28	6.3705	-1.2982	-0.5515	2.0021	-3.336	6.9922	-0.6809	0.1059	0.3708	-0.1543	0.5628	0.7331	-1.0326	-0.4293	0.1517	0.8857	-0.1358	-0.1662	1.1231	0.298	0.7311	3.3512	131.7649	23.7588

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 "E" or chain "F" ) and resid 1:15
26	X-RAY DIFFRACTION	26	(chain "G" or chain "H" ) and resid 1:15
27	X-RAY DIFFRACTION	27	(chain "E" or chain "F" ) and resid 0
28	X-RAY DIFFRACTION	28	(chain "G" or chain "H" ) and resid 0

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