PDB-4ddq: Structural plasticity of the Bacillus subtilis GyrA homodimer

ID or keywords:

Entry

Database: PDB / ID: 4ddq

Title

Structural plasticity of the Bacillus subtilis GyrA homodimer

Components

DNA gyrase subunit A

Keywords

ISOMERASE /

TOPOISOMERASE II /

GYRASE /

SUPERCOILING / DNA-GATE / C-GATE

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) / DNA topological change / DNA-templated DNA replication /

chromosome /

DNA binding /

ATP binding /

cytoplasm
Similarity search - Function

Biological species

Bacillus subtilis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.3 Å

Authors

Rudolph, M.G. / Klostermeier, D.

Citation

Journal: J.Mol.Biol. / Year: 2013
Title: Mapping the Spectrum of Conformational States of the DNA- and C-Gates in Bacillus subtilis Gyrase.
Authors: Rudolph, M.G. / Klostermeier, D.

History

Deposition	Jan 19, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 13, 2013	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2013	Group: Database references
Revision 1.2	Jul 24, 2013	Group: Database references
Revision 1.3	Nov 15, 2017	Group: Refinement description / Category: software
Revision 1.4	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_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_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_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_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_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id / _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	4ddq.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb4ddq.ent.gz	931.7 KB	Display	PDB format
PDBx/mmJSON format	4ddq.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/dd/4ddq ftp://data.pdbj.org/pub/pdb/validation_reports/dd/4ddq	HTTPS FTP

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Related structure data

Related structure data	1ab4S S: Starting model for refinement
Similar structure data	2p6b-d 5gje-d 5h2u-d 1usk-d 6030 6zb6-d 5d7v-d Search similar-shape structures by Omokage search (details) 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

Related structure data

1ab4S

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#73 - Jan 2006 Topoisomerase similarity (7) #131 - Nov 2010 Inteins similarity (6)

Deposited unit

A: DNA gyrase subunit A

B: DNA gyrase subunit A

C: DNA gyrase subunit A

D: DNA gyrase subunit A

E: DNA gyrase subunit A

F: DNA gyrase subunit A

hetero molecules

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

1

A: DNA gyrase subunit A

B: DNA gyrase subunit A

hetero molecules

defined by author&software
114 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: DNA gyrase subunit A

D: DNA gyrase subunit A

hetero molecules

defined by author&software
114 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: DNA gyrase subunit A

F: DNA gyrase subunit A

hetero molecules

defined by author&software
114 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	152.803, 165.106, 180.582
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: 56752.707 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus subtilis (bacteria) / Gene: gyrA, cafB, nalA, BSU00070 / Production host: Escherichia coli (E. coli) / References: UniProt: P05653, EC: 5.99.1.3
#2: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: K
#3: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.34 Å³/Da / Density % sol: 63.23 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 9 Details: 0.1M Tris/HCl pH 9.0, 25% P400, 0.2M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

SLS

/ Beamline: X10SA / Wavelength: 1 / Wavelength: 1 Å

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 31, 2011

Radiation

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

Radiation wavelength

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

Reflection

Resolution: 3.3→49.02 Å / Num. obs: 69239 / % possible obs: 99.8 % / Redundancy: 7.3 % / R_merge(I) obs: 0.1721 / R_sym value: 0.1721 / Net I/σ(I): 7.37

Reflection shell

Resolution: 3.3→3.4 Å / Redundancy: 7.8 % / R_merge(I) obs: 0.8579 / Mean I/σ(I) obs: 1.06 / R_sym value: 0.8579 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHASER		phasing
PHENIX	(phenix.refine: dev_934)	refinement
XDS	(VERSION December 6	data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 1ab4

1ab4

Resolution: 3.3→49.02 Å / SU ML: 0.53 / σ(F): 1.33 / Phase error: 28.49 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2349	3489	5.06 %	random
R_work	0.174	-	-	-
obs	0.177	68987	99.56 %	-

Solvent computation

Shrinkage radii: 1.11 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 109.017 Å² / k_sol: 0.305 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.8982 Å²	-0 Å²	0 Å²
2-	-	-16.1532 Å²	0 Å²
3-	-	-	12.255 Å²

Refinement step

Cycle: LAST / Resolution: 3.3→49.02 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21647	0	14	3	21664

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	21956
X-RAY DIFFRACTION	f_angle_d	1.296	29584
X-RAY DIFFRACTION	f_dihedral_angle_d	17.804	8577
X-RAY DIFFRACTION	f_chiral_restr	0.083	3396
X-RAY DIFFRACTION	f_plane_restr	0.005	3862

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 (%)
3.3-3.3452	0.4033	131	0.3518	2586	X-RAY DIFFRACTION	100
3.3452-3.393	0.3735	129	0.3457	2604	X-RAY DIFFRACTION	100
3.393-3.4436	0.441	166	0.3486	2528	X-RAY DIFFRACTION	99
3.4436-3.4974	0.3856	126	0.3402	2546	X-RAY DIFFRACTION	99
3.4974-3.5547	0.3801	136	0.3037	2614	X-RAY DIFFRACTION	99
3.5547-3.616	0.3433	139	0.3069	2580	X-RAY DIFFRACTION	100
3.616-3.6818	0.3455	142	0.2977	2567	X-RAY DIFFRACTION	99
3.6818-3.7525	0.3519	143	0.2681	2602	X-RAY DIFFRACTION	99
3.7525-3.8291	0.3389	126	0.2641	2621	X-RAY DIFFRACTION	100
3.8291-3.9123	0.3444	142	0.2562	2557	X-RAY DIFFRACTION	99
3.9123-4.0033	0.2956	155	0.2332	2602	X-RAY DIFFRACTION	100
4.0033-4.1034	0.2868	122	0.2146	2609	X-RAY DIFFRACTION	100
4.1034-4.2143	0.2827	131	0.1969	2620	X-RAY DIFFRACTION	100
4.2143-4.3382	0.2487	142	0.1813	2605	X-RAY DIFFRACTION	100
4.3382-4.4781	0.2554	161	0.1769	2600	X-RAY DIFFRACTION	100
4.4781-4.6381	0.2197	157	0.1581	2591	X-RAY DIFFRACTION	100
4.6381-4.8236	0.2086	140	0.1435	2617	X-RAY DIFFRACTION	100
4.8236-5.0429	0.2487	131	0.1405	2625	X-RAY DIFFRACTION	100
5.0429-5.3085	0.2121	159	0.1444	2630	X-RAY DIFFRACTION	100
5.3085-5.6407	0.239	131	0.1485	2658	X-RAY DIFFRACTION	100
5.6407-6.0754	0.2158	145	0.1535	2642	X-RAY DIFFRACTION	100
6.0754-6.6855	0.25	124	0.1608	2671	X-RAY DIFFRACTION	100
6.6855-7.6497	0.2422	125	0.1657	2706	X-RAY DIFFRACTION	100
7.6497-9.6259	0.1788	132	0.1194	2717	X-RAY DIFFRACTION	100
9.6259-49.027	0.1479	154	0.1392	2800	X-RAY DIFFRACTION	99

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	1.9183	-2.1641	0.4467	6.973	2.2499	7.0889	-0.0126	-0.1274	-0.58	-0.0684	0.0833	-0.9328	-0.2768	-0.1027	-0.1836	1.1398	-0.118	0.2458	0.879	-0.0137	0.9214	-43.4433	-19.6943	-1.9732
2	3.0601	1.8125	1.1153	4.1533	-3.9378	7.7107	0.1303	-0.5339	-0.8075	2.1007	-0.4225	0.5604	-0.043	-0.6316	0.2377	1.5775	-0.0592	0.0795	0.9792	0.0975	1.0687	-50.4675	-24.3428	2.168
3	3.5028	-0.9156	1.0422	9.3416	-0.8744	5.5171	0.2177	0.4503	-0.0356	-0.8492	-0.2053	0.6613	0.2615	-0.4265	0.082	1.1421	0.0004	0.045	1.0345	-0.0539	1.1655	-53.0183	-20.4683	-9.6834
4	4.9346	-1.5034	-1.545	2.3531	1.3619	2.0557	0.2443	-0.3768	-0.5051	0.0372	0.3634	0.1488	-0.2808	0.3724	-0.3128	1.4121	-0.1665	0.0093	1.0011	0.011	1.269	-37.6571	-15.5584	1.0781
5	3.6754	0.6898	-1.5545	2.673	0.5187	2.3886	0.3662	0.6289	1.1657	0.0505	0.0492	0.294	-0.922	-0.0393	0.0339	1.5287	0.0084	0.3906	0.9625	0.0528	1.5719	-44.1561	2.5184	-9.9311
6	3.0687	2.0488	4.6137	2.1432	3.8221	8.3214	0.1673	0.2851	1.2025	-0.6324	-0.437	0.0905	-1.3991	-0.7683	0.3742	1.6515	0.221	0.2032	1.1844	0.2507	1.4674	-58.8477	6.3133	-12.0577
7	8.6365	-0.5319	1.0497	3.3736	1.0443	0.8718	0.3001	0.6079	-0.3524	-1.4825	-1.3635	0.8866	-0.1723	-0.8302	0.2178	1.4989	0.2392	-0.1205	1.9459	-0.3324	1.8213	-76.7868	-3.7847	-15.4942
8	5.6684	-0.2594	0.461	1.9812	0.4974	0.7036	-0.0543	0.8113	-0.4561	-0.1439	0.0228	0.473	-0.747	-0.2632	0.0237	1.3409	0.1647	0.3059	1.1215	-0.109	1.3321	-65.6274	-0.1218	-11.367
9	6.2919	-3.8313	0.1269	5.9431	0.4188	0.3116	-0.0017	-1.1587	0.5028	0.113	0.4924	-0.517	0.0177	0.1342	-0.2921	1.151	-0.0739	0.2087	0.9778	-0.1422	0.9134	-20.1631	-13.5642	-5.7444
10	2.9311	-1.5379	1.477	1.9948	-3.3733	6.1619	0.4589	-0.0049	0.2145	1.5968	0.0494	-0.1649	-0.571	0.0177	-0.0068	1.6963	-0.081	-0.2429	1.3457	-0.0266	1.1733	5.4749	-37.2403	-1.2691
11	3.3084	-3.0292	-1.6644	4.2126	3.1001	2.4304	0.3671	-0.2633	0.3683	-0.1256	-0.1874	0.1334	0.054	-0.3515	0.019	1.0453	-0.0724	0.0195	0.9823	-0.0011	1.1087	-6.8512	-26.2508	-11.5644
12	9.0469	0.345	-1.4922	1.2373	-0.0052	1.3331	0.1355	2.1308	0.4401	-0.3013	-0.2508	-0.6598	-0.5132	0.0806	0.0029	1.2846	0.0486	0.1997	1.2458	0.0354	1.1725	-37.1516	-4.1085	-16.7454
13	2.035	-0.6207	-0.0256	4.7381	0.4286	2.3884	-0.0256	0.0969	-0.0999	-0.3978	-0.0375	-0.356	0.2102	0.0476	0.0904	1.0467	0.0608	0.007	0.9051	-0.0128	1.0495	-43.3882	-61.6679	-8.6756
14	2.5833	-0.6064	0.7882	4.6696	-1.0931	3.7398	-0.01	0.0405	-0.2336	-0.3466	-0.0347	0.5143	0.3127	-0.0796	-0.0007	1.0666	-0.0184	0.0631	0.8167	-0.0258	0.8789	-44.4713	-65.1522	-2.9369
15	4.6686	-0.1175	-3.2883	1.4143	0.1664	3.8684	-0.4787	-1.0473	-0.6155	0.2414	0.5755	0.3834	0.6877	0.4423	0.2587	1.2962	0.1039	0.0783	1.0023	0.1036	1.0232	-38.2382	-82.9373	10.6409
16	4.2865	-1.9139	-6.6415	2.3279	3.5343	9.8966	-0.9107	-0.4809	-1.2622	-0.3952	-0.1624	0.6153	0.8081	0.5159	0.3868	1.5152	-0.0526	0.0126	1.0357	0.2988	1.1076	-52.334	-83.2214	15.1105
17	5.1386	-0.4564	-1.7129	3.7007	1.8747	5.2228	-0.2439	0.3269	1.2941	0.2097	0.1885	0.423	-0.2423	-0.2609	-0.0392	1.0892	-0.0714	-0.1323	1.0917	0.2388	1.2976	-66.4459	-70.5829	23.418
18	3.3854	-0.8352	-2.587	1.9052	1.0477	3.1797	-0.7147	0.7617	-0.6767	-0.0194	0.0932	-0.1181	0.1604	-0.8607	0.3382	1.3737	-0.2154	-0.0687	1.1545	0.0207	1.1215	-50.2238	-82.5879	-0.0874
19	5.1512	3.1356	-3.6744	4.607	-2.1061	2.1208	-0.3677	0.1981	-0.7038	0.0412	0.2903	-0.8164	-0.0662	-0.0607	0.1971	1.087	-0.0105	-0.0733	1.0499	0.0614	0.876	-13.666	-64.827	-9.6253
20	4.5246	0.7492	0.1224	5.7418	-0.6359	3.4146	0.134	0.5072	0.4295	-0.6569	0.0024	-0.2477	0.5135	-0.1648	0.0718	0.8379	0.088	0.0031	1.1213	0.1123	0.8331	-2.4287	-47.9241	-18.4053
21	6.1368	4.8282	1.0108	8.8196	1.4004	2.417	0.7498	-0.4191	-0.6227	2.6889	-0.1715	-0.4289	0.3633	0.2744	0.3069	1.2241	0.0208	-0.1003	1.1438	-0.0265	1.0647	-5.1258	-63.7875	-3.6724
22	5.4218	2.0387	-1.6223	2.4154	-0.0715	1.9577	-0.6286	-2.3577	0.3235	0.2835	0.3545	0.0309	0.242	1.5282	0.1399	1.2869	0.1175	-0.003	1.3173	0.1285	1.0639	-30.3934	-74.8509	8.8762
23	9.7276	1.2563	0.2555	3.0215	0.0457	3.2488	0.0862	0.7886	1.4311	-0.7829	0.6354	-0.643	-0.1971	0.4374	-0.1326	1.1698	0.1527	0.1718	0.8906	-0.0236	0.8217	1.0541	-76.3456	-34.8868
24	5.8669	2.4707	1.078	3.9006	1.8822	5.7611	-0.2528	0.1769	0.3984	-1.4597	0.0161	0.4203	-0.9682	-0.271	0.0532	0.8425	0.0116	0.0643	0.9998	0.009	0.8873	-11.4489	-74.3913	-29.8376
25	5.3995	1.6341	1.1124	3.3708	0.1059	2.9348	0.1362	0.2437	-0.5147	-0.1095	-0.1049	0.1796	0.3238	-0.2273	-0.1194	1.0651	0.0284	-0.0271	0.9004	-0.0829	0.9154	-0.528	-76.9589	-27.9782
26	2.4151	-0.4197	-0.3332	4.5004	-3.634	4.9078	0.326	-0.1868	-0.6043	0.0755	0.0459	0.1405	0.7669	0.0782	-0.1267	1.1991	-0.0197	-0.2363	0.9163	-0.0986	1.1733	14.4503	-90.922	-13.7445
27	2.7847	-4.6898	1.4857	7.7407	-2.183	1.2166	0.3174	-0.0676	0.5804	-1.5147	0.0357	-0.7559	0.1377	-0.1291	-0.0489	1.1916	0.1011	0.116	1.0141	0.0802	1.1496	9.5494	-53.3614	-38.883
28	4.9494	-1.779	2.3879	5.1505	-0.6422	3.0636	0.5192	1.4762	0.3709	-0.6324	-0.1035	-0.0136	-0.8962	1.2136	0.1649	1.2061	0.0932	0.2237	1.3871	0.1229	1.1302	-5.9238	-24.0874	-52.59
29	3.2274	-3.4609	0.6787	5.4965	0.0026	0.7512	-0.3396	-0.2579	-0.1362	0.2403	0.398	-0.1901	-0.1088	-0.1249	0.1165	1.2908	-0.0255	0.1679	1.1021	0.1246	1.0503	2.6527	-34.8397	-39.103
30	2.9702	-2.0625	-0.1899	8.9523	-2.6981	3.8408	0.1695	0.4397	0.5351	0.6535	-0.4556	-0.552	-0.1026	0.213	-0.1708	1.1322	-0.0683	0.0331	1.0966	-0.1126	1.3087	16.0604	-66.1687	-22.1224
31	0.3254	-0.5123	-0.3308	6.2147	-0.7178	4.5483	0.3169	0.2416	0.9347	0.0054	-0.1488	-0.4482	0.2729	-0.2098	0.1336	1.1064	0.0967	-0.0439	0.9297	-0.0637	1.0433	-54.9802	-44.0746	-24.3869
32	2.7952	-1.3729	1.3373	7.5763	0.0276	7.3761	-0.4098	-0.2547	-0.4215	0.2656	0.3473	0.8334	-0.1826	-0.3464	0.1233	1.1851	-0.0804	-0.0598	0.9787	0.1146	1.1195	-55.8843	-51.2176	-19.0984
33	2.6417	-0.9152	0.3761	6.6859	-0.683	3.9036	-0.1759	-0.1959	-0.2101	-0.3672	0.0715	0.2396	0.42	-0.3371	0.1401	1.0555	-0.0193	-0.1103	0.96	-0.0661	0.9764	-55.8025	-46.7312	-27.0232
34	4.9431	0.1749	0.0789	1.2835	-0.3446	1.992	-0.1523	0.6157	0.0507	-0.4223	0.3309	0.8842	0.0564	-0.3723	-0.0146	1.4474	0.0652	-0.3287	1.1193	0.0298	1.4005	-69.8959	-33.047	-34.0568
35	5.9585	2.625	0.2617	6.9054	2.4755	3.5815	-0.5486	0.7916	0.7402	-0.7004	0.7923	0.4331	-0.801	-0.4304	0.0993	1.17	0.1558	-0.2532	1.6938	0.1811	1.7998	-84.1799	-39.342	-34.791
36	4.9629	0.6084	-0.6348	2.6865	0.1052	1.2416	-0.6386	0.5314	-1.5728	-1.6329	0.2525	0.1315	0.8768	-0.0333	0.1546	1.701	-0.3437	-0.2564	1.3376	0.1452	1.7106	-88.5111	-60.0218	-34.9632
37	4.8797	1.282	0.381	3.4389	-1.3687	2.5904	-0.1682	-0.2697	-0.4209	-1.1398	-0.0898	1.1186	0.6588	-0.6312	0.0979	1.3551	-0.1058	0.0326	1.209	-0.0747	1.541	-83.8822	-48.7317	-32.7439
38	2.7888	2.0049	-0.9125	1.2859	-0.0164	0.2475	0.9232	-0.5353	1.0821	-0.1297	-0.3174	0.3992	-0.2546	0.0454	0.0207	1.2286	0.1189	0.0431	0.9863	0.0707	1.3594	-43.925	-22.2923	-32.8196
39	6.596	-0.0915	-0.0726	4.0924	-0.4763	4.2144	0.5459	-0.1736	0.8038	-0.3692	0.6891	0.2312	-1.8902	0.0235	0.0735	1.2474	-0.0596	0.0254	1.0449	-0.0275	1.3323	-8.767	-15.3093	-32.3931
40	4.4976	0.4539	-1.1968	0.7559	0.6095	0.668	0.2013	0.7146	0.3824	-0.1825	0.1424	0.4034	-0.4696	-0.3536	0.0841	1.2849	0.0108	0.0736	0.9966	0.0828	1.1374	-25.7491	-20.0052	-40.355
41	5.5868	2.781	-0.5917	3.5111	-0.269	2.0393	-0.9638	0.9922	0.0116	-1.4095	0.6242	-0.001	-0.0209	-0.0502	0.0408	1.4727	0.1034	-0.2443	1.1671	-0.001	1.559	-62.186	-31.1179	-41.502
42	7.9434	0.7868	-0.1293	2.136	0.3814	3.3929	0.049	-0.3315	-0.2402	0.1808	-0.2179	0.3288	0.0818	-0.3279	0.2308	1.0421	-0.1133	0.0683	0.8445	-0.0327	0.8327	-29.7934	-84.8176	-39.1969
43	0.8699	0.0351	-0.1137	3.7141	-0.0684	1.0732	0.1821	0.1194	-0.5302	-0.4821	-0.4793	0.2756	0.39	-0.1133	0.3507	1.0716	0.0171	0.0607	1.0847	-0.0779	1.2125	-42.9406	-85.5988	-45.5876
44	3.5312	-0.5203	-0.5583	5.3787	-2.1743	5.0231	-0.0918	0.4195	-0.3258	-1.6718	1.1587	-0.0309	0.5113	-0.2881	-0.3501	1.8409	0.0829	0.3344	1.1671	-0.0003	1.2026	4.2482	-67.1073	-69.2414
45	3.6703	-0.4413	2.4175	6.2246	-1.8286	7.1782	0.3942	-0.0092	-0.0726	-1.0856	0.8547	0.6225	0.8092	-1.0484	-0.5991	1.5351	-0.1561	0.097	1.0544	0.0263	1.0032	-2.042	-73.2126	-60.3281
46	3.6565	-0.1531	0.4944	4.846	-1.1785	4.3519	-0.0511	0.1791	-0.1788	-0.8645	0.1194	-0.7524	0.3399	0.0455	-0.3359	1.5401	0.0214	0.3131	0.9962	-0.0689	1.0919	5.2214	-69.9041	-61.6828
47	5.522	-1.4559	1.6174	2.0294	-2.0735	2.4404	0.5743	0.0288	0.11	-1.3528	-0.4461	-0.056	-0.2164	0.4019	0.0548	1.8477	-0.0508	0.5447	1.0181	0.0069	1.2958	14.3025	-62.4092	-69.6153
48	3.8807	-2.6739	0.2628	3.4396	-0.5892	2.6895	0.3337	0.4487	0.5775	-0.6325	-0.0289	-0.9528	0.099	0.4812	-0.0137	1.9446	-0.065	0.4334	1.0135	0.0253	1.6185	24.4619	-52.5371	-67.8252
49	3.6967	-2.6441	2.4807	3.4142	-3.615	7.5345	-0.063	1.0957	1.0307	-0.3553	-0.2394	-1.5181	-0.7054	1.9218	0.4432	1.8549	-0.1792	0.7582	1.4916	-0.0143	1.9853	34.5781	-63.1181	-65.9129
50	5.9762	-2.9606	1.1968	4.3459	-1.8086	4.1811	-0.6601	0.7304	-0.9326	0.4259	0.4659	-0.2704	0.5965	0.9183	-0.3818	1.4765	0.14	0.1426	1.3869	-0.1088	1.8319	39.4222	-78.8208	-52.4035
51	4.8519	-2.6209	3.0588	3.3976	-0.5293	3.7551	0.3599	0.4871	-0.0286	0.0276	0.0685	-0.5067	0.4832	0.783	-0.3192	1.6513	0.0303	0.4425	1.2989	-0.1271	1.4978	34.0879	-71.0309	-60.9823
52	5.5216	-0.4777	-2.2152	1.4416	0.3674	1.0478	1.1334	0.7742	-0.4407	-1.1987	-0.9088	0.4664	-0.1853	-0.2134	0.0105	1.9018	0.2898	0.3087	1.276	0.1088	1.1594	-5.2009	-45.6509	-71.5998
53	6.043	2.2375	-3.0615	3.5075	-0.5343	2.7465	-0.4249	0.1761	0.1196	-1.0162	0.3087	0.0212	-0.0416	-0.3757	-0.0478	1.6291	0.1805	0.0827	1.0807	0.0567	0.9697	-27.8087	-38.1109	-66.3457
54	5.9875	-5.4244	-0.039	7.3472	-2.0949	2.9834	-1.358	-0.0786	1.9501	0.6746	0.8575	-1.1322	-0.5562	0.0034	-0.1806	1.9125	-0.0274	0.2754	1.068	-0.1249	1.6174	14.919	-49.0121	-62.646

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 32:66)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 67:94)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 95:136)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 137:176)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 177:221)
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 222:251)
7	X-RAY DIFFRACTION	7	chain 'A' and (resseq 252:294)
8	X-RAY DIFFRACTION	8	chain 'A' and (resseq 295:346)
9	X-RAY DIFFRACTION	9	chain 'A' and (resseq 347:388)
10	X-RAY DIFFRACTION	10	chain 'A' and (resseq 389:414)
11	X-RAY DIFFRACTION	11	chain 'A' and (resseq 415:459)
12	X-RAY DIFFRACTION	12	chain 'A' and (resseq 460:489)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 33:82)
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 83:187)
15	X-RAY DIFFRACTION	15	chain 'B' and (resseq 188:226)
16	X-RAY DIFFRACTION	16	chain 'B' and (resseq 227:251)
17	X-RAY DIFFRACTION	17	chain 'B' and (resseq 252:323)
18	X-RAY DIFFRACTION	18	chain 'B' and (resseq 324:346)
19	X-RAY DIFFRACTION	19	chain 'B' and (resseq 347:399)
20	X-RAY DIFFRACTION	20	chain 'B' and (resseq 400:433)
21	X-RAY DIFFRACTION	21	chain 'B' and (resseq 434:459)
22	X-RAY DIFFRACTION	22	chain 'B' and (resseq 460:489)
23	X-RAY DIFFRACTION	23	chain 'C' and (resseq 33:55)
24	X-RAY DIFFRACTION	24	chain 'C' and (resseq 56:82)
25	X-RAY DIFFRACTION	25	chain 'C' and (resseq 83:187)
26	X-RAY DIFFRACTION	26	chain 'C' and (resseq 188:346)
27	X-RAY DIFFRACTION	27	chain 'C' and (resseq 347:388)
28	X-RAY DIFFRACTION	28	chain 'C' and (resseq 389:414)
29	X-RAY DIFFRACTION	29	chain 'C' and (resseq 415:459)
30	X-RAY DIFFRACTION	30	chain 'C' and (resseq 460:489)
31	X-RAY DIFFRACTION	31	chain 'D' and (resseq 31:66)
32	X-RAY DIFFRACTION	32	chain 'D' and (resseq 67:94)
33	X-RAY DIFFRACTION	33	chain 'D' and (resseq 95:157)
34	X-RAY DIFFRACTION	34	chain 'D' and (resseq 158:226)
35	X-RAY DIFFRACTION	35	chain 'D' and (resseq 227:251)
36	X-RAY DIFFRACTION	36	chain 'D' and (resseq 252:294)
37	X-RAY DIFFRACTION	37	chain 'D' and (resseq 295:346)
38	X-RAY DIFFRACTION	38	chain 'D' and (resseq 347:388)
39	X-RAY DIFFRACTION	39	chain 'D' and (resseq 389:414)
40	X-RAY DIFFRACTION	40	chain 'D' and (resseq 415:459)
41	X-RAY DIFFRACTION	41	chain 'D' and (resseq 460:489)
42	X-RAY DIFFRACTION	42	chain 'E' and (resseq 32:187)
43	X-RAY DIFFRACTION	43	chain 'E' and (resseq 188:489)
44	X-RAY DIFFRACTION	44	chain 'F' and (resseq 34:56)
45	X-RAY DIFFRACTION	45	chain 'F' and (resseq 57:82)
46	X-RAY DIFFRACTION	46	chain 'F' and (resseq 83:157)
47	X-RAY DIFFRACTION	47	chain 'F' and (resseq 158:187)
48	X-RAY DIFFRACTION	48	chain 'F' and (resseq 188:226)
49	X-RAY DIFFRACTION	49	chain 'F' and (resseq 227:251)
50	X-RAY DIFFRACTION	50	chain 'F' and (resseq 252:294)
51	X-RAY DIFFRACTION	51	chain 'F' and (resseq 295:346)
52	X-RAY DIFFRACTION	52	chain 'F' and (resseq 347:388)
53	X-RAY DIFFRACTION	53	chain 'F' and (resseq 389:459)
54	X-RAY DIFFRACTION	54	chain 'F' and (resseq 460:489)

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