PDB-5f2l: Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in...

ID or keywords:

Entry

Database: PDB / ID: 5f2l

Title

Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in complex with competitive inhibitor talitol-1,6-bisphosphate

Components

Tagatose 1,6-diphosphate aldolase 2

Keywords

LYASE / Covalent intermediate / Substrate /

Aldolase / Class I

Function / homology

Function and homology information

tagatose-bisphosphate aldolase /

tagatose-bisphosphate aldolase activity / lactose catabolic process via tagatose-6-phosphate / D-tagatose 6-phosphate catabolic process /

tagatose-6-phosphate kinase activity
Similarity search - Function

Biological species

Streptococcus pyogenes serotype M1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.755 Å

Authors

LowKam, C.

Citation

Journal: To Be Published
Title: NON-STEREOSPECIFIC SUBSTRATE CLEAVAGE BY TAGATOSE-BISPHOSPHATE CLASS I ALDOLASE
Authors: LowKam, C. / Liotard, B. / Sygusch, J.

History

Deposition	Dec 2, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 7, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 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 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_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _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_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _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_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5f2l.cif.gz	781.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5f2l.ent.gz	662.9 KB	Display	PDB format
PDBx/mmJSON format	5f2l.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/f2/5f2l ftp://data.pdbj.org/pub/pdb/validation_reports/f2/5f2l	HTTPS FTP

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Related structure data

Related structure data	5f2gC 5f2iC 5f2mC 5f4sC 5f4wC 5ff7C 3mhfS 5f2j PDB Unreleased entry 5f4x C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5f4s-1 5f4s-2 5f4w-1 5f2m-1 5f2g-1 3mhf-1 5f2i-1 5f2i-2 5f2m-2 3mhg-2 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
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (3)

Deposited unit

A: Tagatose 1,6-diphosphate aldolase 2

C: Tagatose 1,6-diphosphate aldolase 2

B: Tagatose 1,6-diphosphate aldolase 2

D: Tagatose 1,6-diphosphate aldolase 2

hetero molecules

147 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Tagatose 1,6-diphosphate aldolase 2

D: Tagatose 1,6-diphosphate aldolase 2

hetero molecules

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

2

C: Tagatose 1,6-diphosphate aldolase 2

B: Tagatose 1,6-diphosphate aldolase 2

hetero molecules

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

Unit cell

Length a, b, c (Å)	63.966, 108.029, 237.423
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 4 molecules ACBD

#1: Protein	Tagatose 1,6-diphosphate aldolase 2 / D-tagatose-1 / 6-bisphosphate aldolase 2 / Tagatose-bisphosphate aldolase 2 Mass: 36620.457 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pyogenes serotype M1 (bacteria) Gene: lacD2, lacD.2, SPy_1919, M5005_Spy1635 / Production host: Escherichia coli (E. coli) / References: UniProt: P63705, tagatose-bisphosphate aldolase

#1: Protein

Tagatose 1,6-diphosphate aldolase 2 / D-tagatose-1 / 6-bisphosphate aldolase 2 / Tagatose-bisphosphate aldolase 2

Mass: 36620.457 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Streptococcus pyogenes serotype M1 (bacteria)
Gene: lacD2, lacD.2, SPy_1919, M5005_Spy1635 / Production host:

Escherichia coli (E. coli) / References: UniProt: P63705,

tagatose-bisphosphate aldolase

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Non-polymers , 5 types, 1415 molecules

#2: Chemical	ChemComp-M2P / D-MANNITOL-1,6-DIPHOSPHATE / 1,6-DI-O-PHOSPHONO-D-MANNITOL Mass: 342.132 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₆O₁₂P₂
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Ca
#4: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1403 / 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: 2.82 Å³/Da / Density % sol: 56.37 %
Crystal grow	Temperature: 296 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: Tris Acetate, Calcium Acetate, PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 0.9795 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 18, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.755→45.187 Å / Num. obs: 155209 / % possible obs: 94.14 % / Redundancy: 5.6 % / R_merge(I) obs: 0.154 / Net I/σ(I): 8.8
Reflection shell	Resolution: 1.755→1.799 Å / Redundancy: 3.6 % / R_merge(I) obs: 0.31 / % possible all: 95

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3MHF

3mhf

Resolution: 1.755→45.187 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 22.57 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1891	1897	1.28 %
R_work	0.1625	-	-
obs	0.1629	148122	89.84 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.755→45.187 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10228	0	34	1403	11665

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	10616
X-RAY DIFFRACTION	f_angle_d	1.072	14359
X-RAY DIFFRACTION	f_dihedral_angle_d	13.235	3978
X-RAY DIFFRACTION	f_chiral_restr	0.042	1594
X-RAY DIFFRACTION	f_plane_restr	0.005	1864

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 (%)
1.7554-1.7993	0.322	65	0.3091	5535	X-RAY DIFFRACTION	48
1.7993-1.848	0.3047	101	0.278	7587	X-RAY DIFFRACTION	66
1.848-1.9023	0.2774	108	0.2519	8751	X-RAY DIFFRACTION	76
1.9023-1.9637	0.2271	130	0.229	9645	X-RAY DIFFRACTION	84
1.9637-2.0339	0.2543	134	0.2077	10601	X-RAY DIFFRACTION	92
2.0339-2.1154	0.2062	145	0.186	11176	X-RAY DIFFRACTION	97
2.1154-2.2116	0.212	146	0.1788	11337	X-RAY DIFFRACTION	98
2.2116-2.3282	0.2048	151	0.1728	11377	X-RAY DIFFRACTION	99
2.3282-2.4741	0.2228	149	0.1618	11488	X-RAY DIFFRACTION	99
2.4741-2.6651	0.1776	153	0.1604	11578	X-RAY DIFFRACTION	100
2.6651-2.9332	0.1806	150	0.1625	11609	X-RAY DIFFRACTION	100
2.9332-3.3576	0.1774	154	0.1526	11695	X-RAY DIFFRACTION	100
3.3576-4.2297	0.1602	153	0.1302	11761	X-RAY DIFFRACTION	100
4.2297-45.202	0.1712	158	0.1491	12085	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	3.5001	0.5597	1.3214	5.8258	-1.4779	5.0315	0.1435	0.0264	-0.0911	-0.1852	-0.1639	-0.0609	0.0727	-0.0642	-0.0156	0.1177	0.042	0.0305	0.2592	-0.0304	0.2192	62.7177	56.5965	35.2657
2	3.4342	-1.194	-0.1525	7.7022	0.6876	0.9003	-0.3984	0.123	0.9805	-0.9971	-0.0733	0.8876	-1.742	-0.5873	0.244	1.277	0.2762	-0.3293	0.6516	0.0069	0.9422	61.2931	85.791	28.6033
3	1.8071	-0.1232	0.2463	1.1147	-0.8423	2.3856	-0.1345	0.32	0.5921	-0.0405	-0.0631	-0.2681	-0.3433	0.3063	0.1954	0.3125	-0.0254	0.0038	0.2633	0.0696	0.3909	66.4788	69.2363	28.5187
4	1.8429	-0.0367	-0.3881	0.7342	0.5383	1.4298	0.0413	0.1913	0.1586	-0.0956	0.0143	0.0783	-0.1316	-0.0702	-0.0467	0.2058	0.0355	0.001	0.2141	0.0554	0.2377	48.354	62.6441	27.617
5	1.6068	-1.9339	2.3121	5.6993	-2.5009	7.3654	-0.0738	-0.0559	0.7159	0.0026	-0.32	0.0398	-0.7439	-0.4951	0.1004	0.2315	0.0841	-0.0233	0.1348	-0.0057	0.524	41.3955	78.4533	42.6918
6	2.2534	-0.6933	-0.4366	0.9309	1.476	3.1086	0.056	0.0776	0.2962	-0.0624	-0.0435	0.0402	-0.0844	-0.1198	-0.0261	0.1668	0.0227	0.0114	0.1359	0.0252	0.2351	45.1652	61.6194	40.6104
7	4.615	-1.8869	-1.425	5.4104	0.663	7.2605	-0.0509	-0.5274	0.4963	0.5466	-0.1776	0.095	-0.3991	-0.235	0.0627	0.2457	0.0433	-0.0178	0.2944	-0.1511	0.3806	47.315	74.2549	56.2928
8	2.7987	1.3091	0.4871	2.2645	0.4044	2.1836	-0.0396	-0.1427	0.3769	-0.0339	-0.0375	0.0679	-0.2553	-0.035	0.0147	0.2173	0.0269	-0.003	0.1684	-0.0093	0.2868	55.8855	65.4705	47.0331
9	0.1284	-0.7157	0.4238	4.2507	-2.4902	1.4706	-0.611	0.2279	0.7965	-0.0618	-0.0458	-0.4031	-1.7319	0.3913	0.185	0.9552	-0.1661	-0.2064	0.407	0.0673	0.7253	74.0841	80.7539	37.1893
10	6.139	-1.9284	0.7379	3.2014	2.1839	2.92	-0.1367	-0.202	0.3673	-0.1123	0.0237	-0.0519	-0.0963	-0.0221	0.0615	0.1446	0.0153	-0.0059	0.1847	-0.0066	0.1293	65.1897	61.5787	48.6033
11	3.3789	-0.7305	-1.2001	5.1759	-2.2343	4.5396	0.1654	0.0892	0.1332	0.0455	-0.1477	0.0388	-0.1135	0.0543	-0.0189	0.0964	-0.0235	-0.022	0.2124	-0.0151	0.2069	30.8644	53.1566	48.2185
12	0.1922	0.0409	0.0219	0.0198	-0.0023	0.0021	-0.5415	-0.1488	-1.3013	-0.0996	-0.0006	0.1712	1.0849	0.0517	-0.0605	0.6981	0.0507	0.3459	0.3223	0.1208	0.8739	33.5067	26.2674	57.952
13	2.5123	0.1494	-0.0962	0.5976	-0.5911	1.3347	0.0169	-0.2578	-0.3193	0.0011	-0.0687	-0.0472	0.081	0.1555	0.0865	0.21	0.0207	0.0114	0.139	0.0324	0.258	29.624	41.2265	55.3456
14	3.6505	0.7128	0.6183	1.6209	0.7	2.0127	0.0319	-0.169	-0.0425	0.0649	-0.014	0.0455	0.0155	0.0248	-0.021	0.1482	-0.0072	0.0184	0.0953	0.0485	0.175	16.8631	48.2778	55.208
15	1.3307	0.4392	-2.0182	5.3443	2.2797	5.912	-0.5859	0.1544	-0.8744	0.0249	-0.2243	-0.0228	0.7213	-0.2351	0.5498	0.3873	-0.0856	0.0966	0.1985	-0.0651	0.5643	8.7512	31.0742	41.6511
16	2.0744	0.798	-0.0342	2.4138	1.1885	2.9734	-0.1018	0.0997	-0.2557	-0.124	0.0714	0.0949	0.1428	-0.0636	0.0001	0.1577	-0.0248	-0.0005	0.1121	0.0046	0.2165	13.209	46.9919	42.3876
17	0.7139	-0.0567	-0.1932	1.8877	1.0419	0.6293	-0.2744	0.8548	-0.6888	-0.6299	-0.082	0.307	0.6929	-0.6557	-0.3066	0.509	-0.129	0.0876	0.3391	-0.2206	0.4634	15.3159	35.1942	26.6047
18	3.7876	-1.268	-0.9148	2.006	0.1506	3.5212	-0.1421	0.2617	-0.3045	-0.0539	-0.032	0.1137	0.4249	0.0684	0.0335	0.2476	-0.0125	0.0284	0.1623	-0.0111	0.2473	23.244	44.0239	35.9176
19	2.023	-0.9936	0.8763	2.1675	-1.5944	1.206	-0.7301	0.1105	-0.7352	-0.2784	-0.22	-0.1919	1.3753	0.4279	-1.773	0.6806	0.1278	0.336	0.2454	0.0492	0.6539	42.0126	29.5582	46.8198
20	7.6095	0.8717	-0.6058	2.0028	2.1983	6.627	0.0081	0.5734	-0.133	-0.2584	0.0827	0.1659	-0.1002	0.3164	-0.0419	0.1396	-0.0069	0.0158	0.2433	0.0198	0.1314	32.995	48.4252	34.7982
21	6.7033	-0.0381	-3.4602	4.0317	0.8948	7.019	0.0808	-0.4075	0.2972	-0.0192	0.1617	-0.352	-0.4579	0.1554	-0.1867	0.4087	-0.0148	0.0588	0.344	-0.122	0.3177	8.3869	70.1001	74.1451
22	8.476	4.3916	0.8742	9.7635	-0.5902	3.2326	0.2347	-0.4053	-1.0711	-0.4149	-0.2898	0.0594	1.4816	-1.107	0.0398	1.2298	-0.3849	-0.0524	0.8908	0.0058	0.7879	-12.0644	48.617	77.4095
23	5.7194	-2.9997	-1.1797	5.2266	3.2461	4.3801	0.4071	-0.1745	-0.3663	-0.1766	-0.341	0.3933	-0.1708	-1.11	0.1339	0.3097	0.0076	0.0443	0.4518	-0.0364	0.274	-6.243	62.2465	73.258
24	2.3524	1.9189	-0.158	3.1256	-0.631	5.3465	0.0566	-0.1939	0.0361	0.1488	-0.0281	0.2916	-0.2362	-0.207	-0.0739	0.161	-0.0739	0.075	0.2438	-0.0132	0.1408	3.2829	56.2513	73.0654
25	2.7276	-1.8541	1.9639	4.0294	-3.0034	6.054	-0.0326	-0.289	-0.1674	0.2456	-0.0724	-0.0383	0.18	0.1693	0.0918	0.1906	-0.0419	0.0609	0.2345	0.018	0.2189	11.3132	49.9817	72.7181
26	5.9606	-4.8111	3.1986	4.4072	-3.9723	6.2205	0.1125	-0.2464	-0.0032	0.1035	-0.0469	0.1061	-0.0175	0.2953	0.0017	0.1708	-0.0473	0.0398	0.2174	-0.0409	0.1937	17.8416	54.7417	68.785
27	1.2561	0.0592	-0.7716	2.4184	-1.799	5.434	-0.0345	-0.7156	-0.0713	0.3719	0.118	0.0002	0.1365	0.4185	-0.1023	0.3068	-0.0016	0.0388	0.49	0.0251	0.21	15.7771	52.8581	85.5689
28	1.2449	-0.6731	-1.2956	1.143	-0.2182	4.1655	-0.029	-0.7182	0.0379	0.3705	0.171	-0.0735	-0.1287	0.2769	-0.1404	0.4939	-0.0929	0.0814	0.7632	-0.0831	0.2734	10.8594	61.3434	95.3415
29	5.4616	2.4246	1.7917	4.3946	-2.2647	7.9657	0.5435	-0.904	-0.1095	0.2034	-0.1197	0.9113	1.5182	-2.3207	-0.2325	0.7911	-0.281	0.0781	1.2242	0.0106	0.5118	-15.3472	59.9796	83.5823
30	2.1842	-0.4872	1.847	3.7363	2.1527	3.4878	0.2281	-1.4806	0.6036	0.1948	-0.0309	0.0517	-0.3957	-0.042	-0.3179	0.5554	-0.053	0.163	0.4835	-0.1212	0.3433	3.7604	72.0214	87.2914
31	4.3795	-2.3751	4.1631	8.2778	-0.3939	9.196	-0.0059	0.1521	-0.2613	0.138	0.2612	-0.1376	0.4091	-0.1296	-0.2903	0.3725	-0.0678	-0.0085	0.369	-0.0237	0.2021	41.4655	38.5153	9.4859
32	5.614	-2.63	1.2911	6.1447	0.6013	0.6125	0.1422	0.0234	1.2439	0.1782	-0.2378	0.4353	-1.4666	-1.3288	0.0482	1.1518	0.4374	0.0623	1.4034	0.1315	0.7077	20.1757	59.5641	5.8956
33	4.1373	1.6345	0.9409	2.0301	1.3829	3.0985	0.2486	0.203	-0.0815	0.3217	-0.1233	0.2172	0.438	-1.0661	-0.09	0.297	-0.0696	-0.0315	0.6358	0.0473	0.2114	29.3629	47.8353	10.1929
34	2.2983	1.8896	-1.98	3.0381	-1.8896	5.3657	-0.0745	0.3513	0.2107	-0.2161	0.0752	-0.0145	-0.2825	-0.0128	-0.0177	0.2242	0.0392	-0.0538	0.351	0.0599	0.2323	43.305	58.6494	10.7811
35	4.5586	4.8193	-2.1943	6.8024	-2.8451	4.229	0.0115	0.2071	0.096	0.0712	0.1356	0.0537	-0.1091	0.1171	-0.0894	0.1705	0.0462	-0.0191	0.31	-0.0171	0.1798	49.5843	53.9532	13.896
36	0.0788	-0.2409	0.6502	2.6131	-1.5168	6.5045	-0.1429	0.5322	0.1821	-0.5121	0.295	0.0249	-0.2777	0.2689	-0.1069	0.406	-0.1193	-0.048	0.5628	0.0763	0.2523	48.4401	58.9998	-5.0549
37	0.0725	-0.0534	0.4854	0.4538	0.0661	4.6864	-0.1482	0.5339	0.0209	-0.3368	0.274	0.0482	-0.2296	0.0687	-0.032	0.4488	-0.117	-0.08	0.6394	0.0875	0.2629	44.7901	51.8739	-8.6006
38	1.6428	0.097	2.0856	1.4546	-0.7339	3.1069	-0.1454	0.3227	0.0204	-0.1651	0.355	-0.0858	0.0308	-0.1098	-0.1194	0.4613	-0.0632	-0.0576	0.6825	0.002	0.2367	41.9669	45.5719	-8.1622
39	1.3535	-0.2019	0.8578	0.4734	-0.0079	0.7051	0.0942	-0.1737	-0.0163	-0.0643	0.0089	0.3328	-0.0467	-1.5414	-0.1484	0.5014	-0.0342	-0.1266	1.5273	0.0125	0.3474	22.229	42.6886	-2.5401
40	5.1628	4.3107	-5.4124	3.6263	-4.5859	6.0083	-0.0248	-0.3735	-0.4386	-0.4295	-0.2947	-0.2638	0.0428	2.6568	0.1299	0.5682	-0.0498	-0.0211	0.6685	-0.0972	0.3801	48.9004	34.6607	3.0134

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 3:30)
2	X-RAY DIFFRACTION	2	(chain A and resid 31:44)
3	X-RAY DIFFRACTION	3	(chain A and resid 45:97)
4	X-RAY DIFFRACTION	4	(chain A and resid 98:169)
5	X-RAY DIFFRACTION	5	(chain A and resid 170:180)
6	X-RAY DIFFRACTION	6	(chain A and resid 181:210)
7	X-RAY DIFFRACTION	7	(chain A and resid 211:233)
8	X-RAY DIFFRACTION	8	(chain A and resid 234:284)
9	X-RAY DIFFRACTION	9	(chain A and resid 285:306)
10	X-RAY DIFFRACTION	10	(chain A and resid 307:324)
11	X-RAY DIFFRACTION	11	(chain B and resid 3:29)
12	X-RAY DIFFRACTION	12	(chain B and resid 30:52)
13	X-RAY DIFFRACTION	13	(chain B and resid 53:110)
14	X-RAY DIFFRACTION	14	(chain B and resid 111:168)
15	X-RAY DIFFRACTION	15	(chain B and resid 169:179)
16	X-RAY DIFFRACTION	16	(chain B and resid 180:211)
17	X-RAY DIFFRACTION	17	(chain B and resid 212:233)
18	X-RAY DIFFRACTION	18	(chain B and resid 234:280)
19	X-RAY DIFFRACTION	19	(chain B and resid 281:307)
20	X-RAY DIFFRACTION	20	(chain B and resid 308:324)
21	X-RAY DIFFRACTION	21	(chain C and resid 2:27)
22	X-RAY DIFFRACTION	22	(chain C and resid 28:51)
23	X-RAY DIFFRACTION	23	(chain C and resid 52:82)
24	X-RAY DIFFRACTION	24	(chain C and resid 83:97)
25	X-RAY DIFFRACTION	25	(chain C and resid 98:138)
26	X-RAY DIFFRACTION	26	(chain C and resid 139:159)
27	X-RAY DIFFRACTION	27	(chain C and resid 160:210)
28	X-RAY DIFFRACTION	28	(chain C and resid 211:276)
29	X-RAY DIFFRACTION	29	(chain C and resid 277:303)
30	X-RAY DIFFRACTION	30	(chain C and resid 304:326)
31	X-RAY DIFFRACTION	31	(chain D and resid 2:27)
32	X-RAY DIFFRACTION	32	(chain D and resid 28:51)
33	X-RAY DIFFRACTION	33	(chain D and resid 52:97)
34	X-RAY DIFFRACTION	34	(chain D and resid 98:137)
35	X-RAY DIFFRACTION	35	(chain D and resid 138:161)
36	X-RAY DIFFRACTION	36	(chain D and resid 162:196)
37	X-RAY DIFFRACTION	37	(chain D and resid 197:225)
38	X-RAY DIFFRACTION	38	(chain D and resid 226:284)
39	X-RAY DIFFRACTION	39	(chain D and resid 285:320)
40	X-RAY DIFFRACTION	40	(chain D and resid 321:326)

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