PDB-6msw: Crystal structure of BH1352 2-deoxyribose-5-phosphate from Bacill...

ID or keywords:

Entry

Database: PDB / ID: 6msw

Title

Crystal structure of BH1352 2-deoxyribose-5-phosphate from Bacillus halodurans, K184L mutant

Components

Deoxyribose-phosphate aldolase

Keywords

LYASE /

aldolase /

TIM barrel / 2-deoxyribose-5-phosphate / DRP

Function / homology

Function and homology information

deoxyribose phosphate catabolic process /

deoxyribose-phosphate aldolase /

deoxyribose-phosphate aldolase activity / deoxyribonucleotide catabolic process / carbohydrate catabolic process /

cytoplasm
Similarity search - Function

Biological species

Bacillus halodurans C-125 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.169 Å

Authors

Stogios, P.J. / Skarina, T. / Kim, T. / Yim, V. / Yakunin, A. / Savchenko, A.

Funding support

Canada, 1items

Citation

Journal: J.Biol.Chem. / Year: 2020
Title: Rational engineering of 2-deoxyribose-5-phosphate aldolases for the biosynthesis of (R)-1,3-butanediol.
Authors: Kim, T. / Stogios, P.J. / Khusnutdinova, A.N. / Nemr, K. / Skarina, T. / Flick, R. / Joo, J.C. / Mahadevan, R. / Savchenko, A. / Yakunin, A.F.

History

Deposition	Oct 18, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 23, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jan 8, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	May 6, 2020	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3	Oct 11, 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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6msw.cif.gz	513.3 KB	Display	PDBx/mmCIF format
PDB format	pdb6msw.ent.gz	431.1 KB	Display	PDB format
PDBx/mmJSON format	6msw.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ms/6msw ftp://data.pdbj.org/pub/pdb/validation_reports/ms/6msw	HTTPS FTP

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Related structure data

Related structure data	6d33SC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6d33-3 4aql-d 6oha-d 6nte-1 5myv-2 2nsx-4 3rik-1 2nt0-1 5ck3-1 1wam-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

6d33SC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (3)

Deposited unit

A: Deoxyribose-phosphate aldolase

B: Deoxyribose-phosphate aldolase

C: Deoxyribose-phosphate aldolase

D: Deoxyribose-phosphate aldolase

E: Deoxyribose-phosphate aldolase

F: Deoxyribose-phosphate aldolase

hetero molecules

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

1

D: Deoxyribose-phosphate aldolase

hetero molecules

A: Deoxyribose-phosphate aldolase

hetero molecules

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

2

B: Deoxyribose-phosphate aldolase

hetero molecules

C: Deoxyribose-phosphate aldolase

hetero molecules

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

3

E: Deoxyribose-phosphate aldolase

F: Deoxyribose-phosphate aldolase

hetero molecules

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

Unit cell

Length a, b, c (Å)	240.779, 55.125, 176.297
Angle α, β, γ (deg.)	90.00, 127.71, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Deoxyribose-phosphate aldolase / / DERA / 2-deoxy-D-ribose 5-phosphate aldolase / Phosphodeoxyriboaldolase / Deoxyriboaldolase Mass: 23370.711 Da / Num. of mol.: 6 / Mutation: K184L Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus halodurans C-125 (bacteria) Strain: ATCC BAA-125 / DSM 18197 / FERM 7344 / JCM 9153 / C-125 Gene: deoC, dra, BH1352 / Plasmid: p15Tv lic / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)-Gold / References: UniProt: Q9KD67, deoxyribose-phosphate aldolase
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 837 / 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: 3.3 Å³/Da / Density % sol: 62.73 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 20% PEG3350, 0.2 M magnesium chloride, 0.1 M Bis-Tris pH 5.5, 10 mM acetaldehyde

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Data collection

Diffraction	Mean temperature: 298 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.97872 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Oct 23, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.169→30 Å / Num. obs: 97428 / % possible obs: 100 % / Redundancy: 4.2 % / R_merge(I) obs: 0.077 / R_pim(I) all: 0.042 / Net I/σ(I): 17.75
Reflection shell	Resolution: 2.17→2.21 Å / Redundancy: 4.2 % / R_merge(I) obs: 0.734 / Mean I/σ(I) obs: 2.11 / Num. unique obs: 4866 / CC_1/2: 0.815 / R_pim(I) all: 0.405 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.14_3260	refinement
XDS		data reduction
Aimless		data scaling
PHENIX		phasing
PHENIX		model building
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6D33

6d33

Resolution: 2.169→29.976 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.81

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2109	1997	2.05 %	RANDOM
R_work	0.1927	-	-	-
obs	0.193	97396	99.58 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.169→29.976 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9494	0	102	837	10433

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	9695
X-RAY DIFFRACTION	f_angle_d	0.618	13110
X-RAY DIFFRACTION	f_dihedral_angle_d	19.724	3535
X-RAY DIFFRACTION	f_chiral_restr	0.043	1616
X-RAY DIFFRACTION	f_plane_restr	0.004	1677

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 (%)
2.1685-2.2227	0.3001	134	0.2876	6421	X-RAY DIFFRACTION	95
2.2227-2.2828	0.3005	141	0.2654	6766	X-RAY DIFFRACTION	100
2.2828-2.35	0.2544	142	0.2612	6775	X-RAY DIFFRACTION	100
2.35-2.4258	0.3011	142	0.2476	6801	X-RAY DIFFRACTION	100
2.4258-2.5124	0.2573	143	0.2364	6824	X-RAY DIFFRACTION	100
2.5124-2.613	0.2346	143	0.2278	6792	X-RAY DIFFRACTION	100
2.613-2.7318	0.2559	142	0.2216	6784	X-RAY DIFFRACTION	100
2.7318-2.8758	0.2019	143	0.2162	6839	X-RAY DIFFRACTION	100
2.8758-3.0558	0.2417	143	0.2159	6826	X-RAY DIFFRACTION	100
3.0558-3.2914	0.2336	142	0.2085	6803	X-RAY DIFFRACTION	100
3.2914-3.6222	0.1893	143	0.1834	6875	X-RAY DIFFRACTION	100
3.6222-4.1451	0.183	145	0.1626	6871	X-RAY DIFFRACTION	100
4.1451-5.2179	0.1597	145	0.1454	6911	X-RAY DIFFRACTION	100
5.2179-29.9791	0.1993	149	0.1753	7111	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	1.4661	-0.1761	1.9198	4.5943	1.0016	2.8855	-0.6224	0.1623	1.1079	0.5402	0.0404	-0.8252	-1.3051	0.799	-0.9025	1.3113	-0.2071	-0.6131	0.1461	-0.1124	0.8525	55.3083	39.7751	126.1844
2	2.4151	-2.6834	0.6465	3.1005	0.0285	4.967	-0.0822	0.3359	1.0819	0.0561	-0.0192	-2.0356	-1.1425	1.2599	-0.2705	1.056	-0.5057	-0.467	0.546	0.2341	1.3702	62.8716	39.1998	117.7983
3	8.0797	-1.9662	0.5249	5.4525	-1.0775	1.2964	-0.0829	0.3558	0.2614	-0.2392	-0.2844	-0.6013	-0.0328	0.8215	0.3514	0.402	-0.0791	-0.0503	0.4219	0.1357	0.4852	67.0944	71.7286	139.8835
4	8.6777	4.069	-7.6904	2.1829	-3.9968	9.9412	-0.4263	-0.9175	0.3482	0.5441	-0.4538	-1.2982	-0.6793	1.7735	0.8365	0.536	-0.1094	-0.2216	0.7312	0.124	0.7012	70.7159	76.8424	147.1894
5	5.2488	3.8416	-5.4505	3.3418	-5.0032	7.5873	-0.2154	-0.5099	0.1284	0.1762	-0.2945	-0.5356	-0.5318	0.3356	0.4275	0.4505	-0.0023	-0.1448	0.3861	0.0618	0.4432	61.8028	76.9205	146.6025
6	6.4257	4.2859	-0.199	7.5719	1.5555	5.5291	-0.6432	0.0528	0.3366	-0.5026	0.2511	-0.1796	-0.514	0.2638	0.3611	0.4116	0.043	-0.1196	0.3049	0.0586	0.3355	56.6077	74.5076	142.6033
7	3.8626	2.4372	5.9608	9.7757	5.149	9.4857	-0.5141	-0.7933	0.6268	-0.3134	-0.1687	0.4153	-0.853	-0.7613	0.8278	0.425	0.1299	-0.0415	0.3771	-0.0693	0.2838	45.9179	74.2464	145.964
8	7.6019	4.5657	2.7209	6.0887	4.2548	9.6069	-0.9522	0.2548	-0.1622	-0.6259	0.4802	-0.0309	0.4156	-0.2921	0.3468	0.4627	-0.0074	0.0335	0.2821	-0.008	0.2817	47.6686	64.1001	136.0244
9	7.6766	6.5156	6.4066	5.5323	5.4146	5.3715	-0.6099	-0.0551	0.199	-0.4478	0.4554	0.7891	-0.4836	-0.5574	0.0225	0.4459	-0.0103	-0.0336	0.422	-0.0185	0.3021	41.1532	68.9823	134.7554
10	6.0565	1.311	-0.5157	6.2641	4.0769	8.4684	-0.3265	-0.0341	-0.1091	0.0167	-0.1066	-0.09	0.1718	-0.3434	0.312	0.3766	0.0363	0.009	0.2035	0.0441	0.1946	51.9159	67.4683	133.7932
11	3.7935	-4.1814	-1.417	4.7362	0.5872	9.1603	0.085	0.4251	-0.4297	-1.0964	-0.5566	0.1995	0.5356	-0.429	0.4451	0.5837	-0.0995	0.0243	0.2847	-0.0292	0.3678	47.5619	62.7524	125.246
12	2.2914	1.2136	1.3642	0.7327	1.051	8.2256	-0.3125	-0.3819	-0.0322	0.1034	-0.0176	-0.6527	0.6351	0.4078	0.4456	0.4672	0.0242	0.0559	0.2618	0.0816	0.4111	57.4744	64.4467	133.5074
13	5.8703	-0.5966	2.7562	2.155	0.4324	6.1676	-0.2274	0.4023	-0.0249	-0.3847	-0.2715	-0.4932	0.4457	0.799	0.4861	0.5124	0.0462	0.1286	0.315	0.1426	0.4568	63.1023	66.911	126.6119
14	7.0224	5.9486	-6.6878	5.1406	-5.5981	6.3895	-0.0264	0.3569	0.2646	-0.9786	0.8188	-0.5519	-0.2274	-0.0014	-0.8101	0.6733	-0.0618	0.0923	0.7376	0.0875	0.7532	81.5057	73.2557	131.7629
15	6.8707	-4.2477	-2.3186	7.5781	5.7282	4.9327	-0.3044	-0.0567	0.2306	0.3229	-0.1684	0.198	0.2534	-0.093	0.2852	0.4275	0.0215	0.0164	0.3945	0.0859	0.2836	14.2958	43.4249	66.8443
16	7.2022	-2.1192	-3.0158	4.8768	6.9081	9.888	0.4258	0.4268	0.5628	-0.2272	-0.3053	0.29	-0.8712	-0.2967	-0.1882	0.6868	0.1558	0.0029	0.5414	0.1347	0.4225	13.8835	52.0185	63.206
17	3.4816	-0.6365	-0.9466	1.6472	1.1919	0.9512	-0.0805	-0.1418	0.058	0.0468	-0.1304	-0.0558	-0.3593	-0.1361	0.1594	0.4906	0.0623	-0.0131	0.4345	0.0832	0.2949	21.867	47.8789	62.9603
18	3.8673	-3.4182	-2.4122	9.2341	4.6345	4.5613	-0.1704	-0.1942	0.3294	0.5801	0.1846	-0.3256	-0.3859	0.5011	-0.0048	0.6687	-0.0379	-0.0645	0.497	0.0933	0.2694	24.5147	41.7257	65.6602
19	2.387	0.4179	0.7	2.0184	3.944	8.942	-0.0073	0.1554	0.1176	-0.4827	-0.2342	-0.5666	-0.2909	0.8048	0.1369	0.3661	0.0042	-0.0094	0.5545	0.2092	0.3889	33.8313	37.1623	61.5507
20	2.3803	1.5988	0.787	7.1751	3.1555	4.7132	-0.0735	0.0961	-0.0941	0.2679	-0.2637	0.0243	0.6698	0.1185	0.3147	0.5325	0.0446	0.0306	0.526	0.146	0.3069	26.501	26.7811	67.941
21	8.4691	5.6653	2.9226	4.3006	2.7269	4.3374	0.2883	0.3597	-0.7079	1.3323	-0.264	-1.4875	0.6959	1.0245	0.0469	0.561	0.1087	-0.0543	0.6912	0.1934	0.4235	34.3934	27.0943	70.139
22	9.0885	6.7138	-0.2336	4.9885	0.3134	6.2154	-0.0418	-0.0203	-0.2884	0.0612	-0.2026	-0.4705	0.1381	0.2566	0.1689	0.4734	0.0241	-0.0509	0.4139	0.1154	0.3034	24.5385	31.0805	71.5301
23	4.3107	6.2999	3.1496	9.5636	4.0431	7.3852	0.3874	-1.3361	-1.0316	0.9574	-0.7657	-0.5641	0.9983	-0.1984	0.3214	0.7506	0.0391	-0.0134	0.5142	0.1661	0.3445	25.0464	22.3389	77.8015
24	7.9384	-0.9929	2.5665	4.1604	0.6195	5.6026	-0.0024	-0.0837	0.1717	0.1428	-0.236	0.2449	0.1001	-0.4155	0.2125	0.4945	-0.033	-0.0088	0.4552	0.06	0.2733	17.0136	31.1711	76.3949
25	6.6243	-1.1375	6.3107	5.2986	0.1893	6.7175	-0.057	-0.5812	0.1415	0.2111	-0.1824	0.1924	-0.206	-0.4492	0.2756	0.479	0.0166	0.0084	0.5313	-0.0216	0.2651	10.421	37.8492	78.4748
26	9.0237	-4.8884	-6.4149	2.6456	3.476	4.5576	-0.1713	-0.6501	0.3839	0.5142	0.2391	0.3778	0.0224	-0.2016	-0.1927	0.6174	0.0676	-0.0226	0.7053	-0.0689	0.4717	2.5351	48.4085	79.2046
27	6.9649	-2.3789	4.9135	7.8458	-0.5857	3.6322	0.1088	-0.6735	-0.4488	0.2057	0.4439	-0.0776	0.8938	-0.2105	-0.7013	0.7235	-0.0215	0.1012	0.4525	-0.0022	0.389	-8.1176	43.4296	91.3174
28	7.7071	-1.9947	3.6119	3.844	-4.0094	4.5337	0.0235	0.088	-1.2711	-0.2533	-0.0319	-0.3005	3.518	-0.3422	-0.1139	1.1789	-0.0537	0.1887	0.5134	-0.043	0.6858	-12.1623	35.6982	88.0641
29	6.6311	-1.6558	-2.8062	5.9164	-5.6307	8.5488	-0.0162	-0.1413	-0.4406	0.2787	-0.1066	0.0575	0.6491	-0.327	-0.0358	0.74	-0.1581	0.0876	0.5006	-0.0871	0.3675	-16.7241	43.6361	88.3971
30	1.938	-0.6883	-0.1671	6.9043	-2.6426	7.4897	-0.2378	-0.291	-0.2681	0.0949	0.1079	0.5268	0.9448	-0.6519	0.0903	0.5813	-0.1345	0.1048	0.5826	-0.0632	0.3233	-16.1646	50.0133	91.0801
31	4.0803	2.6617	-1.1422	4.6923	-2.1561	2.8206	-0.1267	-0.0033	0.0074	0.2498	-0.092	0.0895	0.1478	-0.16	0.1544	0.4063	-0.0551	0.047	0.5876	-0.1661	0.2866	-15.7882	61.5747	90.6816
32	3.4317	5.6606	-2.1073	9.7692	-3.5666	8.8714	0.2347	-0.4116	0.7022	0.9237	-0.3364	0.6717	-0.7305	-0.4912	0.1142	0.5603	-0.0138	0.0414	0.5509	-0.1724	0.3749	-16.8244	68.0869	95.9258
33	4.2791	4.88	-2.4115	5.6299	-2.312	3.4859	0.2084	-0.4491	0.0471	0.3498	-0.4245	0.0643	0.1281	-0.0346	0.1622	0.456	-0.0418	0.063	0.6208	-0.1288	0.2547	-10.706	59.16	96.5764
34	9.8183	-2.1379	-6.6178	3.1412	1.3494	4.593	-0.3364	-0.3388	0.7699	0.2889	0.3006	-0.1979	0.1777	0.5761	0.0982	0.6221	-0.148	-0.0567	0.6756	-0.071	0.3064	-6.0068	67.0033	102.5422
35	6.8947	-1.1925	3.9042	6.2318	2.4081	5.5852	-0.0072	-0.2879	-0.2222	0.3603	-0.0641	-0.1562	0.3829	0.7748	0.1014	0.5125	-0.0502	0.0555	0.6182	-0.0107	0.239	-4.346	56.6406	101.6847
36	9.1853	-0.7516	-2.4575	8.3314	6.4715	5.5318	-0.0291	-0.0215	-0.7394	0.5729	0.0662	-0.6256	1.2561	1.1335	-0.0119	0.9949	0.1924	0.0454	0.841	0.1245	0.3831	-0.1883	42.6853	100.3345
37	6.8269	-4.4989	-3.5321	8.7658	5.7005	3.7889	-0.4213	0.6791	-0.8022	0.2934	-0.584	0.2739	1.5201	-0.6939	0.8303	0.8311	0.0398	0.2342	0.4108	-0.081	0.5261	-20.2915	46.3502	127.7931
38	7.5107	-3.6112	-3.4129	5.8457	5.6254	5.407	-0.2818	0.1685	-1.4402	0.7105	-0.0034	-0.3399	1.7051	0.4318	0.2407	0.9168	0.2102	0.2257	0.5009	0.0355	0.7532	-13.1942	43.3183	133.1019
39	8.5613	-1.6672	-0.96	3.623	5.6002	9.1612	-0.4378	0.7096	-0.6814	0.4982	0.266	-0.3248	1.087	0.7947	0.065	0.6045	0.0912	0.1211	0.4353	-0.0219	0.415	-13.2027	51.6406	129.952
40	6.7662	-2.4296	3.2289	7.3942	-0.8987	4.8329	0.2246	0.8456	-0.4138	-0.5135	-0.4494	-0.3837	0.5916	0.8208	0.2091	0.5299	-0.0004	0.1494	0.5044	-0.0312	0.3318	-16.6183	55.8523	125.5232
41	5.4311	-6.8579	4.3686	8.6302	-5.4976	3.5296	-0.2511	0.0862	-0.22	0.2554	0.2022	0.0009	-0.0765	0.3181	0.0082	0.3974	-0.1328	0.0327	0.5485	-0.0033	0.2884	-15.9628	66.9677	125.6663
42	7.9092	-5.1716	0.1653	6.3057	0.2119	4.8654	0.241	0.941	-0.2673	-0.6656	-0.6261	0.4475	-0.1201	-0.2617	0.2731	0.4965	-0.1201	0.0152	0.5676	-0.0525	0.3441	-28.5404	63.451	119.6913
43	4.7604	-5.9879	3.1206	8.0198	-2.4687	6.482	0.3589	0.8894	0.7307	-0.6431	-0.4874	-0.1147	-0.5926	0.1125	0.0587	0.6123	-0.1069	-0.0142	0.5577	-0.0053	0.2811	-24.6341	69.2412	115.2558
44	2.047	-0.8391	-2.7048	2.2058	1.9402	7.6592	-0.4704	0.1367	-0.1818	-0.0828	-0.0183	0.2166	0.1749	0.0852	0.4103	0.5295	-0.1299	0.0594	0.453	-0.0545	0.3158	-25.9405	58.4616	117.9456
45	3.1432	3.9583	-4.2154	8.4164	-1.9463	8.9898	-0.9586	1.0684	0.1137	-1.1177	0.3375	0.7947	0.2198	-1.2138	0.7308	0.5591	-0.0901	-0.0377	0.8523	-0.192	0.4122	-32.965	60.6183	110.2214
46	7.1851	4.6274	-0.8393	7.2346	-2.4783	6.9831	-0.3068	0.5193	-0.3533	-0.1513	0.0451	0.2711	0.4051	-0.252	0.3551	0.5336	-0.1166	0.1351	0.4891	-0.1971	0.4447	-29.1749	51.8553	114.4136
47	2.7437	0.4107	2.1727	9.3473	-5.8001	5.769	-0.1237	-0.0225	-1.0238	-0.307	-0.1542	0.1219	1.5033	0.1514	0.0101	1.0014	-0.0975	0.3242	0.5794	-0.1948	0.7087	-25.5656	38.8164	120.16
48	6.5307	-2.0657	0.704	6.282	-4.3683	3.1263	-0.7025	0.3115	1.0948	0.0153	0.0482	-0.0513	-1.29	-0.9087	0.4702	1.1962	0.3873	-0.3417	0.5218	-0.0163	0.6628	27.3728	48.466	100.9875
49	6.2675	-5.9549	5.5208	5.8327	-5.3589	4.9391	-0.5948	-0.3831	0.4279	1.1159	0.4236	0.6023	-1.8214	-1.5226	-0.1065	1.3478	0.6128	-0.1716	1.0028	-0.0338	0.7195	21.2151	47.2026	107.8687
50	8.1352	-5.7374	5.1475	6.4874	-4.4325	5.4899	-0.6855	-0.1544	0.3073	0.5478	0.6608	0.5119	-0.9846	-1.0695	-0.1451	0.6274	0.1985	-0.0914	0.648	0.0449	0.4334	25.2623	39.8452	104.512
51	2.8467	0.9508	-3.8019	3.457	-1.2392	6.924	-0.2923	0.8939	0.8497	0.1661	0.2102	0.2451	-0.7154	-0.881	0.1746	0.6365	0.0624	-0.1965	0.4522	0.0866	0.4306	30.1741	38.1295	99.9636
52	4.0383	0.3099	-5.9559	2.1743	-0.3814	8.8457	-0.2557	-0.155	-0.3001	-0.1414	0.1331	0.0849	0.453	-0.2703	0.08	0.4293	-0.0638	-0.0713	0.3859	0.0728	0.2935	35.1799	27.973	99.9087
53	4.0199	3.9033	-5.5386	5.7483	-4.5159	8.3732	-0.0498	0.9842	0.5447	-0.0145	-0.328	-0.6142	-0.3704	0.6104	0.3298	0.5996	-0.1821	-0.1549	0.5686	0.1629	0.4308	43.8347	37.2621	93.127
54	5.1046	6.6542	-5.0754	9.8623	-5.1355	7.1181	0.0588	1.29	-0.7324	0.0792	-0.216	-0.8348	0.3932	0.682	0.0549	0.5394	0.0185	-0.0532	0.5845	0.0874	0.3834	43.3365	30.2054	89.0648
55	3.9856	4.0481	-3.816	4.2873	-4.5652	6.9747	-0.214	0.1983	-0.2449	0.1686	-0.1332	-0.5827	-0.5979	0.3035	0.332	0.5834	-0.0803	-0.1488	0.4144	0.1307	0.5064	38.7	39.7227	91.6453
56	8.2565	4.4733	-0.1268	7.6375	1.6238	6.9378	-0.2724	0.5897	0.5598	-0.9368	-0.4104	-0.7885	-0.9874	1.251	0.616	0.6788	-0.1537	-0.1053	0.7733	0.3616	0.5943	45.7035	41.4321	83.5393
57	2.0541	-0.214	-2.0011	5.4902	-3.367	4.3003	-0.2633	0.2695	0.7561	0.2792	-0.1274	-0.3637	-1.6079	0.2299	0.1706	0.8387	-0.1699	-0.24	0.4384	0.2661	0.5777	39.5279	47.9109	88.8181
58	2.5577	0.0809	-2.9327	6.9921	2.3345	8.407	-0.0482	-0.0883	0.9033	0.6699	-0.3009	-0.0324	-1.6173	-0.7721	0.2199	1.1923	0.1426	-0.356	0.5586	0.0997	0.7214	29.9316	54.4407	92.0565
59	4.6521	0.4987	-1.8344	6.5962	-2.035	1.7678	-0.5181	0.1906	0.7922	0.5946	-0.4905	-0.987	-1.0619	1.4699	1.0282	0.7207	-0.3375	-0.3067	0.6703	0.315	0.8896	59.8155	37.2236	110.2838
60	5.4838	0.5405	1.0619	6.8451	-0.9725	2.7535	-0.6174	0.8849	0.1896	-0.3566	0.463	-1.0555	-0.5079	1.5645	0.3477	0.6842	-0.2938	-0.0962	1.2006	0.337	0.897	66.26	34.388	103.6606
61	4.6317	-1.6079	2.6036	8.1366	-0.516	7.6019	-0.4374	0.6108	0.5303	0.051	0.0246	-0.8684	-0.5239	1.3056	0.3917	0.3906	-0.152	-0.0762	0.6948	0.2366	0.5582	58.5853	29.8613	105.0595
62	2.0831	-2.0873	0.3119	4.5191	-0.2949	7.7779	-0.5482	0.0911	0.5412	0.3931	0.0171	-0.8373	-0.2007	1.1878	0.6397	0.5306	-0.0812	-0.1468	0.445	0.133	0.5038	52.9973	29.6122	109.3803
63	9.5846	-6.4197	-3.3315	6.7262	1.8042	7.4187	-0.0049	0.6106	0.3888	-0.2572	-0.2376	-0.1788	0.169	-0.12	0.2201	0.4391	-0.0259	-0.0292	0.2516	0.0329	0.2745	43.5247	24.3364	106.7606
64	8.4594	-5.9269	-1.7009	7.7546	0.0684	7.9416	-0.2015	-0.4084	0.6533	0.1987	0.035	-0.2217	-1.1961	-0.4419	0.0741	0.6535	0.0478	-0.21	0.333	-0.041	0.3437	40.4539	34.1464	116.6546
65	4.504	-4.2949	-2.6088	4.1807	1.8625	6.6174	-0.4136	-0.2176	-0.3278	0.5959	0.2428	0.4281	0.0585	-1.1981	0.1279	0.5625	0.0114	-0.0546	0.4452	0.0104	0.3454	37.2762	26.7377	118.2086
66	3.6625	-4.135	-2.9833	7.2147	4.0193	2.6917	-0.353	0.1741	0.3994	-0.2656	-0.1793	-0.0112	-0.8152	-0.2469	0.1298	1.0762	0.1015	-0.4379	0.1162	0.0128	0.497	45.9517	33.4041	118.5988
67	3.1265	-1.9253	-2.25	3.1099	2.6371	2.44	-0.5915	-0.875	0.9336	0.8519	0.1225	0.1925	-1.0124	-0.5011	0.2724	1.0317	0.2942	-0.3223	0.4401	-0.186	0.5054	40.2742	35.4106	127.3541
68	2.2846	1.0219	-2.2497	1.5683	-0.9573	2.2295	-0.376	0.2389	0.8618	-0.249	0.2018	-0.1862	-1.2278	0.0776	-0.1509	1.1979	-0.0396	-0.4817	0.0187	0.1446	0.7028	49.3174	38.76	118.4977

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'F' and (resid 167 through 200 )
2	X-RAY DIFFRACTION	2	chain 'F' and (resid 201 through 216 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 3 through 19 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 20 through 33 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 34 through 51 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 52 through 72 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 73 through 86 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 87 through 104 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 105 through 119 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 120 through 135 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 136 through 149 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 150 through 166 )
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 167 through 210 )
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 211 through 224 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 4 through 19 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 20 through 33 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 34 through 51 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 52 through 72 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 73 through 86 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 87 through 104 )
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 105 through 119 )
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 120 through 135 )
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 136 through 149 )
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 150 through 191 )
25	X-RAY DIFFRACTION	25	chain 'B' and (resid 192 through 210 )
26	X-RAY DIFFRACTION	26	chain 'B' and (resid 211 through 224 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 4 through 19 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 20 through 33 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 34 through 51 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 52 through 72 )
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 73 through 104 )
32	X-RAY DIFFRACTION	32	chain 'C' and (resid 105 through 118 )
33	X-RAY DIFFRACTION	33	chain 'C' and (resid 119 through 135 )
34	X-RAY DIFFRACTION	34	chain 'C' and (resid 136 through 149 )
35	X-RAY DIFFRACTION	35	chain 'C' and (resid 150 through 186 )
36	X-RAY DIFFRACTION	36	chain 'C' and (resid 187 through 219 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 4 through 19 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 20 through 33 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 34 through 51 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 52 through 72 )
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 73 through 86 )
42	X-RAY DIFFRACTION	42	chain 'D' and (resid 87 through 104 )
43	X-RAY DIFFRACTION	43	chain 'D' and (resid 105 through 119 )
44	X-RAY DIFFRACTION	44	chain 'D' and (resid 120 through 135 )
45	X-RAY DIFFRACTION	45	chain 'D' and (resid 136 through 149 )
46	X-RAY DIFFRACTION	46	chain 'D' and (resid 150 through 186 )
47	X-RAY DIFFRACTION	47	chain 'D' and (resid 187 through 219 )
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 3 through 19 )
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 20 through 33 )
50	X-RAY DIFFRACTION	50	chain 'E' and (resid 34 through 51 )
51	X-RAY DIFFRACTION	51	chain 'E' and (resid 52 through 72 )
52	X-RAY DIFFRACTION	52	chain 'E' and (resid 73 through 86 )
53	X-RAY DIFFRACTION	53	chain 'E' and (resid 87 through 104 )
54	X-RAY DIFFRACTION	54	chain 'E' and (resid 105 through 118 )
55	X-RAY DIFFRACTION	55	chain 'E' and (resid 119 through 135 )
56	X-RAY DIFFRACTION	56	chain 'E' and (resid 136 through 149 )
57	X-RAY DIFFRACTION	57	chain 'E' and (resid 150 through 177 )
58	X-RAY DIFFRACTION	58	chain 'E' and (resid 178 through 219 )
59	X-RAY DIFFRACTION	59	chain 'F' and (resid 4 through 19 )
60	X-RAY DIFFRACTION	60	chain 'F' and (resid 20 through 33 )
61	X-RAY DIFFRACTION	61	chain 'F' and (resid 34 through 51 )
62	X-RAY DIFFRACTION	62	chain 'F' and (resid 52 through 72 )
63	X-RAY DIFFRACTION	63	chain 'F' and (resid 73 through 86 )
64	X-RAY DIFFRACTION	64	chain 'F' and (resid 87 through 104 )
65	X-RAY DIFFRACTION	65	chain 'F' and (resid 105 through 119 )
66	X-RAY DIFFRACTION	66	chain 'F' and (resid 120 through 135 )
67	X-RAY DIFFRACTION	67	chain 'F' and (resid 136 through 149 )
68	X-RAY DIFFRACTION	68	chain 'F' and (resid 150 through 166 )

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