PDB-4tma: Crystal structure of gyrase bound to its inhibitor YacG

ID or keywords:

Entry

Database: PDB / ID: 4tma

Title

Crystal structure of gyrase bound to its inhibitor YacG

Components

DNA gyrase inhibitor YacG
DNA gyrase subunit A
DNA gyrase subunit B

Keywords

ISOMERASE/ISOMERASE INHIBITOR / Isomerase / DUF329 / ISOMERASE-ISOMERASE INHIBITOR complex

Function / homology

Function and homology information

DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) inhibitor activity / regulation of DNA-templated transcription / zinc ion binding
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.3 Å

Authors

Vos, S.M. / Lyubimov, A.Y. / Hershey, D.M. / Schoeffler, A.J. / Berger, J.M.

Funding support

United States, 1items

Citation

Journal: Genes Dev. / Year: 2014
Title: Direct control of type IIA topoisomerase activity by a chromosomally encoded regulatory protein.
Authors: Vos, S.M. / Lyubimov, A.Y. / Hershey, D.M. / Schoeffler, A.J. / Sengupta, S. / Nagaraja, V. / Berger, J.M.

History

Deposition	May 31, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 23, 2014	Provider: repository / Type: Initial release
Revision 1.1	Sep 6, 2017	Group: Advisory / Author supporting evidence ...Advisory / Author supporting evidence / Database references / Derived calculations / Other / Source and taxonomy Category: citation / entity_src_gen ...citation / entity_src_gen / pdbx_audit_support / pdbx_database_status / pdbx_struct_oper_list / pdbx_validate_symm_contact Item: _citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag ..._citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_oper_list.symmetry_operation / _pdbx_validate_symm_contact.auth_asym_id_1 / _pdbx_validate_symm_contact.auth_asym_id_2 / _pdbx_validate_symm_contact.auth_atom_id_1 / _pdbx_validate_symm_contact.auth_atom_id_2 / _pdbx_validate_symm_contact.auth_comp_id_1 / _pdbx_validate_symm_contact.auth_comp_id_2 / _pdbx_validate_symm_contact.auth_seq_id_1 / _pdbx_validate_symm_contact.auth_seq_id_2 / _pdbx_validate_symm_contact.dist / _pdbx_validate_symm_contact.site_symmetry_2
Revision 1.2	Dec 4, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Sep 27, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / refine_hist Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4tma.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb4tma.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	4tma.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4tma_validation.pdf.gz	557.5 KB	Display	wwPDB validaton report
Full document	4tma_full_validation.pdf.gz	659.8 KB	Display
Data in XML	4tma_validation.xml.gz	124.6 KB	Display
Data in CIF	4tma_validation.cif.gz	166 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tm/4tma ftp://data.pdbj.org/pub/pdb/validation_reports/tm/4tma	HTTPS FTP

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Related structure data

Related structure data	3nuhS S: Starting model for refinement
Similar structure data	3nuh-1 21454 4o4u-d 10910 2bma-d 6rlo-d 10909 20687 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Deposited unit

A: DNA gyrase subunit A

B: DNA gyrase subunit B

C: DNA gyrase subunit A

D: DNA gyrase subunit B

E: DNA gyrase subunit A

F: DNA gyrase subunit B

G: DNA gyrase subunit A

H: DNA gyrase subunit B

I: DNA gyrase inhibitor YacG

J: DNA gyrase inhibitor YacG

K: DNA gyrase inhibitor YacG

L: DNA gyrase inhibitor YacG

hetero molecules

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

1

A: DNA gyrase subunit A

B: DNA gyrase subunit B

C: DNA gyrase subunit A

D: DNA gyrase subunit B

I: DNA gyrase inhibitor YacG

K: DNA gyrase inhibitor YacG

hetero molecules

defined by author
227 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: DNA gyrase subunit A

F: DNA gyrase subunit B

G: DNA gyrase subunit A

H: DNA gyrase subunit B

J: DNA gyrase inhibitor YacG

L: DNA gyrase inhibitor YacG

hetero molecules

defined by author
227 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	107.210, 114.460, 462.120
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	DNA gyrase subunit A Mass: 58955.410 Da / Num. of mol.: 4 / Fragment: UNP residues 1-525 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K-12 substr. MC4100 / Gene: gyrA, BN896_2003 / Production host: Escherichia coli (E. coli) / References: UniProt: U6NB78, EC: 5.99.1.3
#2: Protein	DNA gyrase subunit B Mass: 47338.605 Da / Num. of mol.: 4 / Fragment: UNP residues 388-801 / Mutation: F74Y Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K-12 substr. MC4100 / Gene: gyrB, BN896_3389 / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)RIL / References: UniProt: U6NGU8, EC: 5.99.1.3
#3: Protein	DNA gyrase inhibitor YacG Mass: 7313.149 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: yacG, b0101, JW5008 / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)RIL / References: UniProt: P0A8H8
#4: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.12 Å³/Da / Density % sol: 60.57 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop Details: PEG 3350, sodium cacodylate pH 5.0, potassium thiocyanate, spermidine, ZnCl2 PH range: 5.0-5.2

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.1 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 11, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.1 Å / Relative weight: 1
Reflection	Resolution: 3.3→50 Å / Num. obs: 67289 / % possible obs: 98.8 % / Redundancy: 2.2 % / R_merge(I) obs: 0.083 / Net I/σ(I): 8.1
Reflection shell	Redundancy: 2.2 % / % possible all: 99.2

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Processing

Software

Name: PHENIX / Version: (phenix.refine: 1.9_1692) / Classification: refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 3NUH

3nuh

Resolution: 3.3→49.323 Å / SU ML: 0.41 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 30.64 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2827	3397	5.05 %	Random selection
R_work	0.2428	-	-	-
obs	0.2447	67288	77.67 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.3→49.323 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26766	0	6	0	26772

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	27201
X-RAY DIFFRACTION	f_angle_d	1.295	36711
X-RAY DIFFRACTION	f_dihedral_angle_d	14.591	10435
X-RAY DIFFRACTION	f_chiral_restr	0.077	4141
X-RAY DIFFRACTION	f_plane_restr	0.006	4783

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 (%)
3.3-3.348	0.08	2	0.4261	99	X-RAY DIFFRACTION	3
3.348-3.398	0.3797	25	0.3982	283	X-RAY DIFFRACTION	9
3.398-3.451	0.3527	32	0.3463	490	X-RAY DIFFRACTION	15
3.451-3.5076	0.3852	37	0.3481	764	X-RAY DIFFRACTION	23
3.5076-3.5681	0.3466	74	0.3445	1032	X-RAY DIFFRACTION	31
3.5681-3.6329	0.4173	68	0.3261	1441	X-RAY DIFFRACTION	43
3.6329-3.7028	0.3577	110	0.3207	2018	X-RAY DIFFRACTION	59
3.7028-3.7783	0.3356	150	0.3102	2770	X-RAY DIFFRACTION	83
3.7783-3.8605	0.3435	167	0.3088	3333	X-RAY DIFFRACTION	98
3.8605-3.9502	0.3466	195	0.2822	3391	X-RAY DIFFRACTION	100
3.9502-4.049	0.2475	170	0.2726	3387	X-RAY DIFFRACTION	100
4.049-4.1584	0.3444	190	0.2624	3370	X-RAY DIFFRACTION	100
4.1584-4.2807	0.2861	179	0.2444	3457	X-RAY DIFFRACTION	100
4.2807-4.4188	0.2711	175	0.2236	3378	X-RAY DIFFRACTION	100
4.4188-4.5766	0.2588	187	0.2186	3419	X-RAY DIFFRACTION	100
4.5766-4.7597	0.2823	181	0.2196	3423	X-RAY DIFFRACTION	100
4.7597-4.9761	0.2594	174	0.2216	3414	X-RAY DIFFRACTION	100
4.9761-5.2382	0.2553	177	0.2225	3437	X-RAY DIFFRACTION	100
5.2382-5.566	0.3166	183	0.2459	3425	X-RAY DIFFRACTION	100
5.566-5.9951	0.2974	184	0.2627	3489	X-RAY DIFFRACTION	100
5.9951-6.5971	0.2922	180	0.2541	3443	X-RAY DIFFRACTION	100
6.5971-7.5488	0.278	183	0.2483	3490	X-RAY DIFFRACTION	100
7.5488-9.4995	0.2609	185	0.2162	3532	X-RAY DIFFRACTION	100
9.4995-49.3288	0.2449	189	0.2187	3606	X-RAY DIFFRACTION	97

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	0.7569	0.0162	-0.1238	0.4637	-0.1802	0.2504	-0.2001	-0.3944	-0.0031	-0.8408	-0.0047	0.1909	-0.2508	0.1108	-0.5189	1.0826	-0.0456	-0.1231	0.4326	-0.1426	0.3745	88.5351	147.791	491.7329
2	0.0125	0.0234	-0.0395	0.0095	-0.032	0.0669	-0.0111	0.1965	0.0073	-0.0494	-0.0354	-0.2215	0.2385	0.2217	-0	3.5307	0.0324	0.1197	2.2927	-0.2329	1.2332	89.7437	130.5643	439.4029
3	0.1451	0.0096	0.0729	0.0281	0.1355	0.0622	-0.1036	0.4061	-0.1726	-0.592	0.2699	0.3356	-0.0805	-0.0829	0.0643	1.7781	-0.1699	-0.4293	1.2966	-0.3278	0.8785	82.3935	146.019	462.4929
4	0.0022	-0.0078	0.003	0.01	0.0047	0.0329	-0.0042	-0.0975	-0.1989	-0.004	-0.2321	0.0536	0.1405	0.2661	-0.0011	1.1623	-0.1326	0.5183	0.5998	-0.0175	1.0187	121.6505	112.5377	500.8829
5	0.0559	0.0596	0.025	0.0641	-0.0062	0.0436	-0.0001	-0.1929	-0.0498	-0.0529	-0.246	0.094	0.0816	-0.095	0	1.1984	-0.059	0.1774	0.987	-0.1143	1.0187	113.52	119.2242	504.1653
6	0.0341	0.0054	-0.0437	0.0735	-0.0199	0.0594	0.0051	0.0176	0.0331	-0.2187	0.079	-0.3218	-0.0357	0.186	0.2421	0.7217	-0.4956	0.8083	0.4554	0.1293	0.8018	123.7452	123.4639	498.8034
7	0.0412	0.0564	-0.0332	0.0626	-0.0298	0.0289	-0.0092	0.0652	-0.0989	-0.2361	-0.0544	0.1587	0.0298	-0.012	-0	2.1567	-0.0737	0.3211	1.3965	-0.1616	0.8926	122.8748	130.6337	461.2379
8	0.0667	-0.0624	-0.0166	0.041	0.0086	0.0004	0.232	-0.0736	0.0292	-0.0466	0.0448	0.0889	-0.4342	-0.313	0.0002	2.3797	0.2371	0.3838	1.5549	-0.1568	1.1944	119.2119	150.3791	456.5338
9	0.0171	-0.0258	-0.0093	0.0134	-0.0009	0.0133	-0.3438	0.2987	-0.0313	-0.0201	0.0769	0.275	0.0564	-0.0377	0	1.1405	-0.3394	0.2198	1.3558	-0.1205	0.9316	111.7865	123.8783	469.3327
10	0.1366	0.0272	0.1398	0.0973	0.0969	0.2096	-0.1825	0.2893	-0.0018	-0.2307	-0.4017	-0.0137	0.2615	0.0689	-0.0891	1.075	-0.1619	0.413	0.7809	0.0727	1.0012	122.4236	125.6238	494.0088
11	0.1737	0.0815	0.1188	0.0665	0.0696	0.115	0.1244	0.0719	-0.4735	-0.4035	0.1204	0.4033	-0.0237	-0.1958	0.3415	1.3533	-0.6274	0.2438	0.1814	-0.231	1.1211	90.5807	109.4589	488.8344
12	0.004	-0.0369	0.0209	0.2095	-0.17	0.3867	0.0036	-0.1342	-0.3558	-0.1421	-0.2219	0.1017	0.1639	-0.2325	-0.2154	1.7512	-0.6237	-0.0439	0.5427	-0.2924	1.9281	89.1497	88.2917	494.1691
13	0.0356	-0.0196	0.0713	0.0999	0.0518	0.332	0.0688	0.0328	-0.1045	0.3282	-0.0048	-0.3482	0.1624	0.1124	0.1038	1.4699	-0.0949	0.3073	0.6172	0.3134	1.5197	114.5641	94.0383	509.8588
14	0.2143	-0.0647	-0.0125	0.1315	0.2049	0.3832	-0.066	-0.0976	-0.4157	-0.1683	-0.3834	0.0573	0.0882	-0.0686	-0.2771	2.1097	-0.513	0.0341	0.6257	-0.0475	1.9041	84.1075	94.8829	486.3793
15	0.0411	0.0275	-0.0053	0.0208	-0.0112	0.012	-0.2043	0.0747	-0.2116	0.0511	-0.1789	0.1604	0.0432	-0.0492	-0	3.1229	-0.338	-0.8978	2.5964	-0.4989	2.0915	70.5721	114.4399	446.7556
16	0.0378	-0.0498	-0.0415	0.0119	0.0364	0.0342	-0.2732	-0.0684	-0.2729	-0.2723	-0.1349	0.1055	0.2468	-0.0073	-0	1.9747	-0.3067	0.0186	1.4001	-0.5785	1.9646	86.682	90.6085	470.8236
17	0.0072	0.0026	0.0298	0.1362	-0.041	0.1206	-0.0329	-0.5376	-0.1967	0.0247	-0.362	0.3003	0.1821	0.1261	0	0.8613	-0.0693	0.1913	1.2791	0.0897	1.1731	71.2382	130.6566	518.646
18	0.0222	0.0212	-0.0043	-0.012	-0.0007	-0.0066	-0.4741	-0.262	0.0625	-0.2298	0.3843	0.0995	0.0713	-0.3761	-0.0015	0.9721	-0.3366	-0.1735	1.4424	-0.0224	1.642	55.5044	118.7497	491.8138
19	0.0053	0.0007	-0.0013	0.005	-0.0046	0.0041	-0.032	0.0108	-0.0239	-0.0278	-0.0719	-0.0852	0.0755	0.0627	-0	1.8018	-0.089	0.3706	1.8646	0.3375	2.4022	71.7674	112.2306	519.0652
20	0.0334	0.0121	0.001	0.0033	-0.0012	-0.0027	-0.1039	-0.0199	-0.1567	0.0224	0.0585	-0.0162	0.0751	0.004	0.0122	0.5323	0.0481	0.1549	0.925	-0.0561	0.6167	108.2652	157.7875	553.9449
21	0.4448	-0.0562	-0.2072	0.3873	-0	0.3259	-0.1711	-0.6911	0.0135	0.2222	-0.2492	-0.1973	0.2288	-0.2676	-0.7027	-0.1685	0.3034	0.2681	1.09	-0.2545	0.2268	105.9566	167.0933	552.6073
22	0.356	0.0169	-0.3822	0.5176	0.2874	0.6368	-0.1825	-0.6848	0.127	0.1879	-0.0346	0.2817	0.0312	-0.4535	-0.3334	0.4934	0.1601	0.0349	1.1612	-0.3078	0.4504	102.674	170.6616	560.6994
23	0.3379	0.06	-0.0219	0.1137	0.137	0.2588	-0.2181	-0.3569	-0.1636	0.0577	0.0112	-0.419	-0.0158	0.3134	-0.0002	0.5543	-0.0319	0.0331	0.8643	0.1234	0.868	126.982	129.7997	540.6593
24	0.1882	0.0712	-0.1385	0.2362	0.0738	0.3448	-0.1186	-0.253	-0.0798	0.1344	0.3213	-0.0335	-0.0402	-0.071	0.5536	0.7357	0.2217	-0.0193	1.5465	0.4331	0.6222	108.0966	132.2254	576.9646
25	0.5028	0.1427	-0.0166	0.2126	-0.0754	0.0402	0.1775	-0.2917	0.3087	-0.0134	0.5825	-0.4255	-0.3119	0.1083	1.4576	-0.4229	-0.0156	0.0125	1.1693	-0.4645	0.9899	145.8594	160.724	547.3112
26	0.2575	-0.1608	0.0159	0.0272	0.2945	-0.0886	-0.1081	-0.3895	0.1731	-0.2338	0.1519	-0.4023	0.0125	0.1763	-0.2229	-0.7799	-0.0129	0.405	1.3613	-0.791	1.2764	154.1696	149.3496	539.6176
27	0.0154	0.0093	-0.008	0.0276	0.0121	0.0054	-0.1055	-0.1024	0.4354	-0.0444	-0.119	0.0014	0.0264	-0.1902	-0	2.0122	0.1525	-0.1354	2.648	-1.0639	1.9372	141.3213	187.712	585.768
28	0.0137	0.0103	0.0212	-0.0066	0.0114	0.0111	-0.0937	-0.3916	-0.1364	0.0501	-0.0948	-0.2775	0.1406	0.1569	0	1.1828	0.0058	-0.2407	2.0931	-0.4513	1.7863	158.9905	165.6224	566.8036
29	-0.0001	-0.0021	0.0024	0.0037	-0.007	0.0072	-0.0333	0.0568	0.0195	-0.0722	0.0132	0.0466	0.0428	0.0025	0	1.5663	-0.0443	-0.1068	1.1799	-0.1786	1.4042	105.9749	182.0891	517.4665
30	0.1496	0.0281	-0.1021	0.0879	-0.0197	0.071	-0.0163	0.0427	0.509	-0.28	0.0403	-0.1205	-0.0891	0.3187	0.0063	1.445	0.0717	0.1957	0.7029	0.0656	1.0007	119.3827	179.5508	519.597
31	0.0143	-0.0049	0.0073	0.0012	0.0007	0.0056	0.0837	-0.138	0.0845	-0.001	0.2213	-0.0936	-0.1801	-0.0794	-0	1.8603	-0.3119	0.083	1.9079	-0.5376	1.8276	128.4195	197.5125	544.845
32	0.0037	0.0051	-0.0017	0.0019	-0.0015	-0.001	0.1018	0.0449	-0.0363	-0.0422	0.0404	-0.0295	0.0314	0.0327	-0	3.1655	-0.0671	0.5284	3.1751	-0.2182	3.5677	144.8846	202.8987	543.6929
33	-0.0029	0.0049	0.0043	0.002	0.0044	0.0027	-0.0394	-0.1091	0.0812	0.1105	-0.0837	-0.0322	-0.071	0.0948	0	1.8617	-0.5541	0.0252	1.5661	0.2403	1.3943	131.2869	191.1953	550.7663
34	0.023	0.0376	-0.0159	0.0423	-0.0266	0.0169	-0.4025	0.2491	0.0766	-0.1394	-0.0874	-0.1125	-0.1291	0.1624	-0	1.0772	0.1495	0.1769	0.7021	0.0009	1.128	124.1008	185.0575	525.992
35	0.0333	-0.0121	0.0234	0.0274	0.0083	0.0258	-0.0212	-0.0621	0.0318	0.0668	-0.0453	0.0425	0.0408	-0.0274	-0.0342	0.9859	-0.6589	0.4753	1.3547	-0.0078	1.3167	101.9134	120.216	530.4738
36	-0.0016	0.0003	-0.0015	0.0021	-0.0003	-0.0001	0.0431	-0.0117	-0.1216	-0.0493	-0.035	0.0152	0.0639	0.0035	-0	0.7689	-0.1992	0.3633	0.9788	-0.1974	1.0827	108.9578	115.4169	528.7955
37	0.0505	0.0372	-0.0154	0.0252	-0.0193	0.0269	-0.0313	-0.0354	0.3341	-0.002	0.0302	0.002	-0.0976	-0.1338	-0.0041	0.6282	-0.2151	0.1488	0.6451	0.0494	0.9559	114.4429	132.5215	525.8121
38	0.0004	0.0002	-0.001	0.0031	0.0022	0.0002	-0.0235	0.0108	-0.0319	-0	-0.0123	0.0235	0.0756	-0.0153	0	2.4727	-0.0277	0.3733	2.3191	-0.2485	2.382	138.1254	176.65	503.3259
39	0.0759	-0.0596	-0.0289	0.0573	0.0227	0.0107	-0.0288	-0.0147	-0.0041	0.0017	-0.0254	-0.0132	-0.0049	0.0008	-0.0001	2.6128	0.0686	0.4802	2.8952	0.0819	2.6466	136.1416	183.5115	500.8248
40	0.0091	0.0293	-0.0112	0.0937	-0.0357	0.0143	0.0211	-0.0041	-0.0122	-0.0019	0.0102	-0.0059	-0.0091	0.0052	0.0001	2.4295	-0.1646	0.2191	2.5872	0.1328	2.4387	129.8532	183.5281	496.1653
41	0.0002	0.0007	0.0008	0.0319	0.0072	0.0028	-0.0226	-0.0227	0.0592	0.0018	-0.0215	0.0084	-0.0246	0.0002	-0.0001	2.4412	0.248	-0.0182	2.4047	0.0319	2.2894	131.2682	178.4523	500.5597
42	0.0017	-0.0029	-0.0089	0.0293	0.0116	0.0099	0.1534	-0.0532	-0.1449	0.0688	-0.0388	-0.0166	0.0155	-0.0043	-0	2.46	0.2092	0.4449	1.6963	-0.0812	1.9385	128.2353	167.4784	511.0003
43	0.0068	-0.0098	-0.0069	0.0062	-0.0082	0.0057	-0.06	0.0564	0.0002	0.0073	0.0205	-0.0363	0.0002	0.0016	0	1.7411	0.2011	-0.0766	1.8069	0.139	1.506	92.4	123.815	501.083
44	0.0043	0.0006	-0.0012	0.0013	0.0021	0.0057	0.0351	0.0008	0.0236	-0.0145	0.0181	-0.0382	0.0371	0.0011	-0	1.5464	-0.3292	0.0942	1.0481	-0.0195	1.183	129.331	145.0702	510.2134
45	0.0096	0.0242	-0.0022	0.0482	-0.0029	-0.0009	-0.074	0.0778	0.0256	-0.0786	-0.0254	-0.0796	0.0062	0.0251	0.0006	1.0258	-0.682	-0.1033	0.7677	0.2043	1.2201	135.0888	139.0583	511.7998
46	0.0005	-0.0024	-0.0013	0.0112	0.0074	0.0127	-0.0488	-0.003	-0.0617	-0.2072	-0.1694	0.232	-0.0816	-0.1589	0	0.5868	-0.1375	0.0761	0.5327	-0.1086	0.6341	117.539	134.3835	513.7998
47	0.0039	-0.0025	-0.0009	0.0022	-0.0012	0.0007	-0.0115	-0.0161	-0.0292	0.0289	-0.0559	-0.0136	-0.0083	0.0352	-0	2.5473	0.1059	0.1693	2.5881	0.4325	2.5781	71.401	108.4177	532.1354
48	0.001	0.0016	-0.0004	0.0004	-0.001	0.0013	-0.0114	0.0104	0.0026	0.0208	-0.0083	0.0284	-0.008	0.0181	-0	2.3737	-0.2561	0.2738	2.1624	0.4102	2.0842	67.1927	115.0825	535.7169
49	-0.001	-0.0026	0.0048	-0.0032	-0.0004	0.0067	-0.0784	-0.0614	0.0392	0.1098	-0.0692	-0.1433	-0.0449	0.0372	0	1.6214	0.0993	0.0965	2.1682	0.3115	2.0267	82.0113	118.8043	525.9294

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 17 through 388 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 389 through 450 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 452 through 524 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 406 through 435 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 436 through 463 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 464 through 548 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 549 through 598 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 599 through 718 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 719 through 746 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 747 through 783 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 22 through 153 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 154 through 235 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 236 through 312 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 313 through 388 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 389 through 467 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 468 through 525 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 400 through 530 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 531 through 766 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 767 through 781 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 26 through 54 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 55 through 221 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 222 through 524 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 404 through 549 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 550 through 781 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 22 through 221 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 222 through 388 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 389 through 467 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 468 through 522 )
29	X-RAY DIFFRACTION	29	chain 'H' and (resid 400 through 418 )
30	X-RAY DIFFRACTION	30	chain 'H' and (resid 419 through 537 )
31	X-RAY DIFFRACTION	31	chain 'H' and (resid 538 through 578 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 579 through 724 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 725 through 741 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 742 through 781 )
35	X-RAY DIFFRACTION	35	chain 'J' and (resid 3 through 17 )
36	X-RAY DIFFRACTION	36	chain 'J' and (resid 18 through 29 )
37	X-RAY DIFFRACTION	37	chain 'J' and (resid 30 through 51 )
38	X-RAY DIFFRACTION	38	chain 'L' and (resid 5 through 14 )
39	X-RAY DIFFRACTION	39	chain 'L' and (resid 15 through 19 )
40	X-RAY DIFFRACTION	40	chain 'L' and (resid 20 through 24 )
41	X-RAY DIFFRACTION	41	chain 'L' and (resid 25 through 29 )
42	X-RAY DIFFRACTION	42	chain 'L' and (resid 30 through 52 )
43	X-RAY DIFFRACTION	43	chain 'K' and (resid 56 through 63 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 5 through 17 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 18 through 29 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 30 through 51 )
47	X-RAY DIFFRACTION	47	chain 'K' and (resid 5 through 17 )
48	X-RAY DIFFRACTION	48	chain 'K' and (resid 18 through 29 )
49	X-RAY DIFFRACTION	49	chain 'K' and (resid 30 through 51 )

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