PDB-4koe: Quinolone(Trovafloxacin)-DNA cleavage complex of type IV topoisom...

ID or keywords:

Entry

Database: PDB / ID: 4koe

Title

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

Components

(DNA topoisomerase 4 subunit ...) x 2
E-site DNA1
E-site DNA2
E-site DNA3
E-site DNA4

Keywords

ISOMERASE/DNA/INHIBITOR / PROTEIN-DNA CLEAVAGE COMPLEX / ISOMERASE-DNA-INHIBITOR COMPLEX / TOPOISOMERASE IIA / Quinolone / Trovafloxacin

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 (bacteria)

Streptococcus pneumoniae serotype 4 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.02 Å

Authors

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

Citation

Journal: To be Published
Title: Inhibitor-stabilised cleavage complexes of topoisomerase IIa: structural analysis of drug-dependent inter- and intramolecular interactions
Authors: Laponogov, I. / Pan, X.-S. / Veselkov, D.A. / Fisher, L.M. / Sanderson, M.R.

History

Deposition	May 11, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 26, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 15, 2017	Group: Refinement description / Category: software

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4koe.cif.gz	582.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4koe.ent.gz	490.6 KB	Display	PDB format
PDBx/mmJSON format	4koe.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4koe_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	4koe_full_validation.pdf.gz	1.2 MB	Display
Data in XML	4koe_validation.xml.gz	50.9 KB	Display
Data in CIF	4koe_validation.cif.gz	69.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ko/4koe ftp://data.pdbj.org/pub/pdb/validation_reports/ko/4koe	HTTPS FTP

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Related structure data

Related structure data	3rafC 2nov 3foe 3fof 3k9f 3ksa 3ksb 3ltn 3rad 3rae 4kpe 4kpf C: citing same article (ref.)
Similar structure data	3rad-d 4z53-d 4kpe-d 3raf-d 6waa-2 4kpf-d 4z3o-d 2xkk-d 4z4q-d 7lhz-2 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) #168 - Dec 2013 DNA Helicase similarity (3) #255 - Mar 2021 Cisplatin and DNA similarity (1) #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) #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) #23 - Nov 2001 DNA 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 A

B: DNA topoisomerase 4 subunit A

C: DNA topoisomerase 4 subunit B

D: DNA topoisomerase 4 subunit B

E: E-site DNA1

F: E-site DNA2

G: E-site DNA3

H: E-site DNA4

hetero molecules

186 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	158.040, 158.040, 210.420
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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DNA topoisomerase 4 subunit ... , 2 types, 4 molecules ABCD

#1: Protein	DNA topoisomerase 4 subunit A / Topoisomerase IV subunit A Mass: 56455.434 Da / Num. of mol.: 2 / Fragment: ParC55, UNP residues 1-488 / Mutation: I257T Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae (bacteria) / Strain: ATCC BAA-334 / TIGR4 / Gene: parC, SP_0855 / Production host: Escherichia coli (E. coli) / References: UniProt: P72525, EC: 5.99.1.3
#2: Protein	DNA topoisomerase 4 subunit B Mass: 30415.703 Da / Num. of mol.: 2 / Fragment: ParE30, UNP residues 404-647 / Mutation: V460I, T644A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae serotype 4 (bacteria) Strain: ATCC BAA-334 / TIGR4 / Gene: parE / Production host: Escherichia coli (E. coli) / References: UniProt: Q59961, EC: 5.99.1.3

#1: Protein

DNA topoisomerase 4 subunit A / Topoisomerase IV subunit A

Mass: 56455.434 Da / Num. of mol.: 2 / Fragment: ParC55, UNP residues 1-488 / Mutation: I257T
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

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

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

#2: Protein

DNA topoisomerase 4 subunit B

Mass: 30415.703 Da / Num. of mol.: 2 / Fragment: ParE30, UNP residues 404-647 / Mutation: V460I, T644A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Streptococcus pneumoniae serotype 4 (bacteria)
Strain: ATCC BAA-334 / TIGR4 / Gene: parE / Production host:

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

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DNA chain , 4 types, 4 molecules EFGH

#3: DNA chain	E-site DNA1 Mass: 2121.436 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: E-site DNA
#4: DNA chain	E-site DNA2 Mass: 3348.209 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: E-site DNA
#5: DNA chain	E-site DNA3 Mass: 2113.410 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: E-site DNA
#6: DNA chain	E-site DNA4 Mass: 3358.211 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: E-site DNA

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Non-polymers , 2 types, 8 molecules

#7: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mg
#8: 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

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 4.11 Å³/Da / Density % sol: 70.05 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 50 mM Na Cacodylate, 4-7% isopropanol, optimized mixture of salts, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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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 / Detector: PIXEL / Date: Feb 11, 2012
Radiation	Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 3.02→62.42 Å / Num. all: 60269 / Num. obs: 60245 / % possible obs: 99.96 % / Observed criterion σ(F): -1 / Observed criterion σ(I): -1 / Redundancy: 19.59 % / R_merge(I) obs: 0.08 / Net I/σ(I): 10.14
Reflection shell	Resolution: 3.02→3.12 Å / Redundancy: 20.48 % / R_merge(I) obs: 0.38 / Mean I/σ(I) obs: 1.96 / % possible all: 99.91

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Processing

Software

Name	Version	Classification
GDE		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7.2_869)	refinement
xia2		data reduction
XDS		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.02→62.42 Å / SU ML: 0.64 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 21.56 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2101	3024	5.03 %	RANDOM
R_work	0.1753	-	-	-
obs	0.1771	60105	99.93 %	-
all	-	60147	-	-

Solvent computation

Shrinkage radii: 0.86 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 36.715 Å² / k_sol: 0.281 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.9238 Å²	0 Å²	-0 Å²
2-	-	4.9238 Å²	-0 Å²
3-	-	-	-9.8477 Å²

Refinement step

Cycle: LAST / Resolution: 3.02→62.42 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10309	730	66	0	11105

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	11379
X-RAY DIFFRACTION	f_angle_d	1.201	15619
X-RAY DIFFRACTION	f_dihedral_angle_d	17.19	4141
X-RAY DIFFRACTION	f_chiral_restr	0.077	1791
X-RAY DIFFRACTION	f_plane_restr	0.005	1911

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 (%)
3.0201-3.0673	0.3089	131	0.2711	2571	X-RAY DIFFRACTION	100
3.0673-3.1176	0.2843	133	0.2336	2574	X-RAY DIFFRACTION	100
3.1176-3.1713	0.3242	131	0.2244	2573	X-RAY DIFFRACTION	100
3.1713-3.229	0.2467	151	0.2107	2532	X-RAY DIFFRACTION	100
3.229-3.2911	0.2484	133	0.2018	2598	X-RAY DIFFRACTION	100
3.2911-3.3583	0.2394	126	0.2039	2543	X-RAY DIFFRACTION	100
3.3583-3.4313	0.2522	137	0.2011	2590	X-RAY DIFFRACTION	100
3.4313-3.5111	0.2327	153	0.1944	2569	X-RAY DIFFRACTION	100
3.5111-3.5989	0.2546	121	0.189	2570	X-RAY DIFFRACTION	100
3.5989-3.6962	0.2575	136	0.1818	2558	X-RAY DIFFRACTION	100
3.6962-3.8049	0.2049	157	0.1757	2555	X-RAY DIFFRACTION	100
3.8049-3.9277	0.2221	155	0.1641	2564	X-RAY DIFFRACTION	100
3.9277-4.0681	0.2091	133	0.1607	2586	X-RAY DIFFRACTION	100
4.0681-4.2309	0.204	135	0.1465	2579	X-RAY DIFFRACTION	100
4.2309-4.4234	0.1658	148	0.1376	2575	X-RAY DIFFRACTION	100
4.4234-4.6566	0.1627	139	0.1286	2590	X-RAY DIFFRACTION	100
4.6566-4.9482	0.1592	136	0.1363	2622	X-RAY DIFFRACTION	100
4.9482-5.3301	0.2093	148	0.1615	2588	X-RAY DIFFRACTION	100
5.3301-5.8661	0.2605	139	0.1852	2632	X-RAY DIFFRACTION	100
5.8661-6.7141	0.2342	132	0.2066	2624	X-RAY DIFFRACTION	100
6.7141-8.4557	0.1755	121	0.1636	2697	X-RAY DIFFRACTION	100
8.4557-62.434	0.1702	129	0.19	2791	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	0.3794	0.5131	-0.4506	9.1824	-7.5387	6.1105	-0.0924	-0.0645	-0.0048	0.313	-0.1611	-0.6556	-0.0914	0.2241	0.1695	0.4973	-0.0183	0.0055	0.5376	-0.0633	0.2632	-79.6047	39.5852	44.4423
2	2.6055	0.4277	-0.281	6.0217	-0.6102	5.9196	0.2218	-0.1607	0.0937	0.2126	-0.1858	-0.6193	-0.1221	0.4696	-0.0286	0.3107	0.0118	-0.0107	0.5261	0.0031	0.3296	-72.5054	62.092	27.3551
3	6.597	-2.8586	-0.3229	7.1512	-2.377	8.8015	0.4937	1.4727	-0.4277	-0.4714	0.0637	0.6252	-0.8884	0.2485	-0.5859	0.7193	0.3158	-0.0963	0.9051	-0.1356	0.4649	-68.9228	6.8358	39.3903
4	1.215	-0.1091	-1.2258	1.0657	-1.1627	2.7112	-0.0499	0.3408	0.2196	-0.0276	-0.3684	-0.0989	-0.1016	1.3188	0.354	0.6369	0.2066	-0.3095	1.5858	-0.4506	1.2403	-52.1355	-1.8588	35.7422
5	2.8298	1.2171	0.1784	3.5952	0.441	3.2214	-0.1059	0.3203	-0.0566	-0.4164	0.2385	0.0295	-0.0236	0.1244	-0.1253	0.6491	0.0242	0.0303	0.3798	0.0129	0.2656	-84.966	15.8207	31.117
6	3.3373	-3.3736	1.2832	2.1762	-5.5283	5.4505	0.0169	0.5096	-0.0312	0.5374	0.1175	0.0817	-0.5708	0.0395	0.0009	0.8	-0.0856	-0.0497	0.6498	-0.1142	0.3185	-85.2752	51.7021	44.3111
7	4.4142	-0.1545	0.8004	6.4936	1.4021	3.3093	0.2236	-0.211	-0.2007	0.1531	-0.0291	0.7822	0.3658	-0.5624	-0.1332	0.6793	-0.1605	0.0336	0.5753	0.0948	0.445	-105.1521	-12.3677	43.4214
8	3.6509	3.4241	1.3019	8.0673	2.7303	2.4852	0.1784	0.2816	0.3574	0.3589	-0.1771	0.4713	-0.1606	-0.1306	0.1284	0.693	0.094	0.0658	0.433	-0.0312	0.3042	-93.5833	24.5867	51.935
9	1.7142	0.35	0.2694	2.855	0.3138	1.8317	0.0665	-0.4156	-0.1958	0.7463	-0.0236	0.0648	0.4976	0.2769	-0.0429	0.7877	0.0634	0.0012	0.4982	0.0167	0.3221	-86.9237	9.1987	53.8117
10	0.1937	0.6145	0.417	7.4383	4.977	4.004	-0.1149	0.0527	0.0945	-0.029	-0.1658	0.5704	0.2107	-0.2422	0.1938	0.493	0.0416	0.0268	0.5527	0.0552	0.2852	-80.7802	42.0537	-5.6273
11	2.5763	1.3393	2.0335	6.7624	-0.2512	6.8934	0.1151	0.048	0.0847	0.3488	-0.0154	0.4204	-0.3476	-0.505	-0.0433	0.3399	0.1177	0.058	0.5437	-0.0244	0.2816	-83.4751	64.1302	13.7539
12	2.0176	0.0472	1.558	8.8662	-0.4884	7.5222	0.2149	-2.1046	-0.4561	1.0009	0.4427	-0.4946	-0.8725	-0.8963	-0.3645	0.6928	-0.1407	-0.1411	0.8584	0.1152	0.4076	-94.479	9.6632	-3.4859
13	7.9463	-0.1444	-3.3122	5.4289	-0.2354	8.8048	-0.148	-0.2019	-0.7073	-0.265	0.4617	0.647	0.2027	-1.9996	-0.3955	0.6405	-0.0131	-0.1213	1.0099	0.2565	1.0196	-111.8638	2.1904	-0.2378
14	2.7276	-0.2967	0.2395	4.0752	-1.3865	3.6761	-0.1155	-0.3295	0.0184	0.5422	0.2249	0.1309	-0.2915	-0.07	-0.0954	0.6077	0.05	0.0697	0.4083	-0.0122	0.2631	-77.9259	16.8596	5.5384
15	4.6101	3.4162	1.8554	2.3288	5.1914	6.3072	-0.0212	-0.0106	0.1456	-0.0637	0.5848	0.0211	-0.2202	0.3847	-0.4409	0.6647	0.1224	-0.0127	0.4768	0.0337	0.3479	-73.6695	53.0021	-4.4787
16	5.8658	-0.2817	1.3379	5.5618	-0.5294	4.2214	0.1353	0.0812	-0.107	0.1107	0.1507	-0.5747	0.2039	0.6025	-0.2792	0.4989	0.028	0.0518	0.4464	-0.0762	0.395	-58.901	-11.0034	-9.3491
17	2.7684	-2.5465	0.4746	5.1554	-1.376	1.7776	-0.1123	0.2662	-0.0399	0.0047	-0.2021	-0.2103	-0.2305	0.062	0.3286	0.6619	-0.0743	0.0822	0.4995	-0.0251	0.2733	-68.6403	26.5442	-14.1256
18	0.9858	0.0684	-0.0463	1.8211	0.4685	1.5503	0.0982	0.3258	-0.1087	-0.5884	0.106	-0.0493	0.2508	-0.1693	-0.1499	0.7954	-0.0097	0.0163	0.5497	-0.0159	0.305	-76.4251	12.2421	-17.3803
19	2.973	5.3269	-3.6463	2.0381	-5.9929	2.0123	0.2714	-1.2065	2.0135	1.6065	0.901	-1.0295	-0.4759	1.5597	-1.2124	0.8589	0.0707	-0.1266	1.0217	-0.442	1.4279	-53.6936	14.8709	23.1428
20	1.832	0.4316	0.4515	4.1546	0.3103	3.3209	-0.3421	-0.6576	-0.3583	0.7052	0.3313	-0.4353	0.5877	0.6273	-0.0806	0.992	0.4386	-0.2345	1.2065	0.0195	0.6497	-60.3807	-6.172	46.6775
21	1.564	0.1457	-0.8882	0.8245	0.4068	2.2507	-0.3005	-0.0381	-0.102	0.0448	0.3489	-0.4663	0.5101	0.6598	-0.0135	0.8608	0.4023	-0.0733	0.9968	-0.2038	0.6695	-57.9967	-7.7995	24.0825
22	6.6473	-5.8302	-1.4284	6.8555	1.8528	5.7243	-0.2122	-0.8981	0.7853	0.1449	1.2357	0.9733	-0.3896	-1.0066	-0.9836	0.9605	0.0162	0.2212	1.1215	0.2084	1.236	-109.4315	17.2214	13.5869
23	7.9944	-0.3915	-0.0421	6.8797	2.9498	5.9668	-0.1592	1.3386	-0.241	-1.0576	0.7187	0.9315	0.4093	-0.8449	-0.4386	1.0116	-0.3498	-0.2615	1.0986	0.1348	0.6597	-104.3714	-2.0263	-11.762
24	3.3132	-0.0687	-0.8589	2.1546	-1.0903	2.7448	-0.2164	-0.1725	-0.5686	0.1166	0.3708	0.6316	0.59	-0.7997	-0.1064	0.7948	-0.2983	-0.0315	0.9317	0.2459	0.8133	-106.2951	-5.5554	10.4185
25	4.5216	-1.5568	1.5247	4.4863	-0.0271	7.795	0.5832	0.0786	-0.7073	-0.2661	0.1056	1.0041	1.5336	-0.3044	-0.4977	1.1081	0.1543	-0.1291	0.7303	0.0565	0.5206	-79.9696	-4.8278	33.4645
26	5.4751	0.868	0.3204	4.3378	-1.3539	3.7886	0.3247	-0.1629	-0.9078	0.0702	0.1565	-0.6653	0.7602	0.0211	-0.4449	0.9779	-0.0533	-0.1221	0.7465	-0.0835	0.5202	-84.2796	-3.1525	1.2796
27	7.7539	-5.521	-4.1773	4.3655	1.7742	5.5719	-0.3359	0.4018	-0.0786	-0.393	-0.3273	-0.2304	-0.0666	0.7165	0.5983	0.8501	-0.0105	-0.056	0.9148	-0.1112	0.6897	-87.8263	-2.9562	10.7461
28	9.5516	9.6604	-3.7633	2.0048	-0.7582	7.747	-0.4363	-0.4773	0.3418	0.1159	-0.4118	-0.7476	-0.6908	-0.4836	0.6762	1.0316	0.0443	-0.2698	0.7997	0.0422	0.6652	-76.4193	-4.0253	23.9958

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain "A" and resseq 343:382	A	343 - 382
2	X-RAY DIFFRACTION	2	chain "A" and resseq 383:429	A	383 - 429
3	X-RAY DIFFRACTION	3	chain "A" and resseq 18:30	A	18 - 30
4	X-RAY DIFFRACTION	4	chain "A" and resseq 3:17	A	3 - 17
5	X-RAY DIFFRACTION	5	chain "A" and resseq 31:154	A	31 - 154
6	X-RAY DIFFRACTION	6	chain "A" and resseq 430:455	A	430 - 455
7	X-RAY DIFFRACTION	7	chain "A" and resseq 239:322	A	239 - 322
8	X-RAY DIFFRACTION	8	chain "A" and resseq 456:482	A	456 - 482
9	X-RAY DIFFRACTION	9	chain "A" and not ( resseq 343:382 or resseq 383:429 or resseq 31:154 or resseq 430:455 or resseq 239:322 or resseq 2:17 or resseq 18:30 or resseq 456:482 )	A	155 - 238
10	X-RAY DIFFRACTION	9	chain "A" and not ( resseq 343:382 or resseq 383:429 or resseq 31:154 or resseq 430:455 or resseq 239:322 or resseq 2:17 or resseq 18:30 or resseq 456:482 )	A	323 - 342
11	X-RAY DIFFRACTION	9	chain "A" and not ( resseq 343:382 or resseq 383:429 or resseq 31:154 or resseq 430:455 or resseq 239:322 or resseq 2:17 or resseq 18:30 or resseq 456:482 )	A	483 - 700
12	X-RAY DIFFRACTION	10	chain "B" and resseq 343:382	B	343 - 382
13	X-RAY DIFFRACTION	11	chain "B" and resseq 383:429	B	383 - 429
14	X-RAY DIFFRACTION	12	chain "B" and resseq 18:30	B	18 - 30
15	X-RAY DIFFRACTION	13	chain "B" and resseq 3:17	B	3 - 17
16	X-RAY DIFFRACTION	14	chain "B" and resseq 31:154	B	31 - 154
17	X-RAY DIFFRACTION	15	chain "B" and resseq 430:455	B	430 - 455
18	X-RAY DIFFRACTION	16	chain "B" and resseq 239:322	B	239 - 322
19	X-RAY DIFFRACTION	17	chain "B" and resseq 456:482	B	456 - 482
20	X-RAY DIFFRACTION	18	chain "B" and not ( resseq 343:382 or resseq 383:429 or resseq 31:154 or resseq 430:455 or resseq 239:322 or resseq 2:17 or resseq 18:30 or resseq 456:482 )	B	155 - 238
21	X-RAY DIFFRACTION	18	chain "B" and not ( resseq 343:382 or resseq 383:429 or resseq 31:154 or resseq 430:455 or resseq 239:322 or resseq 2:17 or resseq 18:30 or resseq 456:482 )	B	323 - 342
22	X-RAY DIFFRACTION	18	chain "B" and not ( resseq 343:382 or resseq 383:429 or resseq 31:154 or resseq 430:455 or resseq 239:322 or resseq 2:17 or resseq 18:30 or resseq 456:482 )	B	483 - 700
23	X-RAY DIFFRACTION	19	chain "C" and resseq 539:581	C	539 - 581
24	X-RAY DIFFRACTION	20	chain "C" and resseq 610:634	C	610 - 634
25	X-RAY DIFFRACTION	21	chain "C" and not ( resseq 539:581 or resseq 610:634 )	C	415 - 538
26	X-RAY DIFFRACTION	21	chain "C" and not ( resseq 539:581 or resseq 610:634 )	C	582 - 609
27	X-RAY DIFFRACTION	21	chain "C" and not ( resseq 539:581 or resseq 610:634 )	C	635 - 742
28	X-RAY DIFFRACTION	22	chain "D" and resseq 539:581	D	539 - 581
29	X-RAY DIFFRACTION	23	chain "D" and resseq 610:634	D	610 - 634
30	X-RAY DIFFRACTION	24	chain "D" and not ( resseq 539:581 or resseq 610:634 )	D	415 - 538
31	X-RAY DIFFRACTION	24	chain "D" and not ( resseq 539:581 or resseq 610:634 )	D	582 - 609
32	X-RAY DIFFRACTION	24	chain "D" and not ( resseq 539:581 or resseq 610:634 )	D	635 - 742
33	X-RAY DIFFRACTION	25	( chain "E" or chain "F" ) and not ( resid 0 or resid 100 )	E	9 - 15
34	X-RAY DIFFRACTION	25	( chain "E" or chain "F" ) and not ( resid 0 or resid 100 )	H - B	0 - 502
35	X-RAY DIFFRACTION	26	( chain "G" or chain "H" ) and not ( resid 0 or resid 100 )	G	9 - 15
36	X-RAY DIFFRACTION	26	( chain "G" or chain "H" ) and not ( resid 0 or resid 100 )	F - A	0 - 502
37	X-RAY DIFFRACTION	27	( chain "E" or chain "F" ) and ( resid 0 or resid 100 )	E	9 - 15
38	X-RAY DIFFRACTION	27	( chain "E" or chain "F" ) and ( resid 0 or resid 100 )	H - B	0 - 502
39	X-RAY DIFFRACTION	28	( chain "G" or chain "H" ) and ( resid 0 or resid 100 )	G	9 - 15
40	X-RAY DIFFRACTION	28	( chain "G" or chain "H" ) and ( resid 0 or resid 100 )	F - A	0 - 502

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