PDB-5f4w: Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in...

ID or keywords:

Entry

Database: PDB / ID: 5f4w

Title

Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in complex with TBP

Components

Tagatose 1,6-diphosphate aldolase 2

Keywords

LYASE / Covalent intermediate / Acidic pH / Substrate / Aldolase / Class I

Function / homology

Function and homology information

tagatose-bisphosphate aldolase / tagatose-bisphosphate aldolase activity / 6-deoxy-6-sulfofructose-1-phosphate aldolase activity / lactose catabolic process via tagatose-6-phosphate / 6-sulfoquinovose(1-) catabolic process / 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: 1.663 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 3, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 1, 2017	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_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _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.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_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5f4w.cif.gz	783.8 KB	Display	PDBx/mmCIF format
PDB format	pdb5f4w.ent.gz	664 KB	Display	PDB format
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Validation report

Summary document	5f4w_validation.pdf.gz	898.2 KB	Display	wwPDB validaton report
Full document	5f4w_full_validation.pdf.gz	908.9 KB	Display
Data in XML	5f4w_validation.xml.gz	63.2 KB	Display
Data in CIF	5f4w_validation.cif.gz	96 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/f4/5f4w ftp://data.pdbj.org/pub/pdb/validation_reports/f4/5f4w	HTTPS FTP

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Related structure data

Related structure data	5f2gC 5f2iC 5f2lC 5f2mC 5f4sC 5ff7C 3mhfS 5f2j PDB Unreleased entry 5f4x C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5f4s-2 5f2l-1 3mhg-1 5f4s-1 5f2g-1 3mhf-1 3mhg-2 5f2i-1 5ff7-2 5f2g-2 5f2m-1 3kao-1 3myp-1 3myp-2 5hjl-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5f2j
PDB Unreleased entry

5f4x

C: citing same article (ref.)

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	#50 - Feb 2004 Glycolytic Enzymes similarity (4)

Deposited unit

A: Tagatose 1,6-diphosphate aldolase 2

B: Tagatose 1,6-diphosphate aldolase 2

C: 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

B: Tagatose 1,6-diphosphate aldolase 2

hetero molecules

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

2

C: Tagatose 1,6-diphosphate aldolase 2

D: Tagatose 1,6-diphosphate aldolase 2

hetero molecules

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

Unit cell

Length a, b, c (Å)	63.955, 107.373, 237.730
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 ABCD

#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, 1467 molecules

#2: Chemical	ChemComp-P6T / 1,6-di-O-phosphono-D-tagatose Mass: 340.116 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₁₂P₂
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Formula: Cl
#4: Chemical	ChemComp-13P / 1,3-DIHYDROXYACETONEPHOSPHATE Mass: 170.058 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Formula: C₃H₇O₆P
#5: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1457 / 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: 2.79 Å³/Da / Density % sol: 55.85 %
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: Jul 16, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.663→50 Å / Num. obs: 170703 / % possible obs: 92.9 % / Redundancy: 4.3 % / R_merge(I) obs: 0.4 / Net I/σ(I): 15.98
Reflection shell	Resolution: 1.94→1.98 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.089 / Mean I/σ(I) obs: 1.88 / % possible all: 88

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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: 1.663→49.876 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 28.1 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2056	1764	1.17 %
R_work	0.1733	-	-
obs	0.1737	150379	78.14 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.663→49.876 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10246	0	36	1460	11742

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012	10666
X-RAY DIFFRACTION	f_angle_d	1.288	14428
X-RAY DIFFRACTION	f_dihedral_angle_d	14.007	4004
X-RAY DIFFRACTION	f_chiral_restr	0.048	1600
X-RAY DIFFRACTION	f_plane_restr	0.006	1876

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 (%)
1.6634-1.7083	0.5376	29	0.5344	2199	X-RAY DIFFRACTION	15
1.7083-1.7586	0.4829	61	0.4342	5498	X-RAY DIFFRACTION	38
1.7586-1.8154	0.3777	88	0.379	8049	X-RAY DIFFRACTION	56
1.8154-1.8803	0.3313	122	0.3125	9975	X-RAY DIFFRACTION	69
1.8803-1.9555	0.326	145	0.2609	11496	X-RAY DIFFRACTION	79
1.9555-2.0445	0.2624	154	0.2207	12423	X-RAY DIFFRACTION	86
2.0445-2.1523	0.2095	151	0.1944	12961	X-RAY DIFFRACTION	89
2.1523-2.2872	0.2069	165	0.1816	13479	X-RAY DIFFRACTION	92
2.2872-2.4638	0.2069	163	0.1728	13883	X-RAY DIFFRACTION	95
2.4638-2.7117	0.2235	164	0.1709	14152	X-RAY DIFFRACTION	97
2.7117-3.104	0.1865	167	0.1664	14478	X-RAY DIFFRACTION	98
3.104-3.9105	0.1725	175	0.1397	14790	X-RAY DIFFRACTION	100
3.9105-49.8979	0.174	180	0.1417	15232	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	3.5568	0.3456	1.3262	8.8983	-1.3691	5.3217	0.1649	-0.0396	-0.1632	-0.114	-0.1605	-0.0064	0.1829	0.0082	-0.0503	0.1111	0.0378	0.0413	0.2856	-0.0313	0.1538	61.9657	55.2429	35.2684
2	6.8821	3.1569	3.5299	1.502	1.8625	3.5711	-0.0326	0.854	1.7133	-1.1143	-0.5953	1.4782	-1.2336	0.1373	0.5551	1.1043	0.2517	-0.2737	0.5953	-0.004	0.8389	61.3767	84.6443	28.2934
3	3.6368	0.2153	0.9322	1.8435	-0.7948	2.678	-0.0495	0.3447	0.3988	-0.0115	-0.0882	-0.2448	-0.3465	0.3752	0.1497	0.2771	-0.0346	0.0302	0.3055	0.0506	0.2712	66.1783	68.2229	28.3091
4	2.8114	-0.5678	-0.7043	1.8833	0.8537	2.6305	0.0556	0.2066	0.1503	-0.1152	0.0263	0.0729	-0.0985	-0.0929	-0.0848	0.1956	0.0059	0.003	0.2704	0.0571	0.1966	47.7399	61.7711	27.4396
5	4.4071	-1.2651	2.2983	2.2824	-1.8671	7.7412	-0.0408	-0.2486	1.433	-0.1998	0.0522	0.5313	-0.6586	-1.0208	0.0491	0.3134	0.058	0.0185	0.2837	-0.0236	0.4823	41.1356	77.5983	42.3395
6	2.8836	-0.357	-0.9515	3.2505	2.7108	5.5173	0.0911	-0.0497	0.1806	0.0496	-0.122	0.1236	0.086	-0.2353	0.0399	0.1438	0.0311	0.0175	0.1894	0.0384	0.149	44.7602	60.5529	40.1941
7	6.4127	-2.6941	-2.1136	2.5347	0.9895	6.0937	0.0695	-1.0704	0.7753	0.632	-0.192	-0.2144	-0.508	-0.5727	-0.0162	0.2907	0.0515	0.0083	0.5262	-0.1797	0.3406	47.1408	73.6066	55.98
8	4.7742	2.8918	0.6874	4.1035	0.6539	2.9946	0.065	-0.3078	0.3358	0.0845	-0.1033	0.1689	-0.1007	-0.2266	0.018	0.1594	0.043	0.0023	0.2183	-0.0111	0.185	55.7137	65.0501	46.8326
9	4.8129	1.9716	-0.3679	6.3399	-3.6052	5.2931	-0.1334	-0.0941	0.5531	0.3923	-0.1866	-0.6329	-1.3356	0.5946	0.3684	0.7729	-0.1666	-0.1012	0.3859	0.0098	0.5278	73.7766	79.7053	36.8961
10	6.2057	2.7464	2.2487	9.1985	5.4812	4.2035	-0.1476	-0.292	0.088	-0.2388	0.0312	-0.3161	-0.0777	-0.0926	0.0567	0.1971	0.0356	-0.0223	0.2469	0.0066	0.1264	64.8351	60.7345	48.3822
11	5.8426	-1.6859	0.9209	5.2	2.5489	6.1547	0.195	0.2247	-0.3446	-0.0396	0.1013	-0.146	0.9745	-0.1159	-0.2883	0.3886	-0.1001	-0.0097	0.4853	0.0007	0.2117	39.2961	39.3327	9.1911
12	2.2272	-0.1472	3.0199	8.6479	-3.0311	6.6004	-0.2775	-0.5288	0.8552	-0.1561	0.1607	1.2334	-0.8837	-1.4832	0.1132	0.5904	0.2219	-0.1139	1.1525	-0.0199	0.6598	18.8101	58.996	6.1431
13	2.9611	1.5355	0.2838	2.2369	0.8927	2.3692	0.0458	0.1315	0.1744	0.0378	-0.0027	0.2917	0.1133	-0.6579	-0.035	0.2599	0.0082	-0.0452	0.5657	0.0555	0.2121	31.7634	50.9129	10.0168
14	2.0759	1.1008	-0.2419	2.4725	-1.156	3.5841	-0.043	0.2647	0.091	-0.126	0.1144	-0.0236	-0.0496	0.007	-0.067	0.2358	0.0202	-0.0132	0.4176	0.0098	0.1894	46.0304	54.1771	10.903
15	2.9804	0.7449	3.1605	1.5328	1.7879	4.1094	-0.559	0.4662	0.7101	-0.6623	0.284	0.078	-1.0268	0.5099	0.2344	0.6633	-0.1326	-0.0827	0.6682	0.1402	0.3644	44.0494	64.4154	-9.9272
16	0.312	0.6569	-0.2566	2.1717	-0.7452	6.0088	-0.0989	0.5544	0.0267	-0.3393	0.2164	-0.0231	0.054	0.5033	-0.0807	0.2951	-0.0476	0.0018	0.5821	0.0011	0.2125	50.3478	51.676	-1.2769
17	1.3814	-0.8436	-1.0285	5.6172	-1.0642	4.5105	-0.1254	0.5148	-0.085	-0.7891	0.4	0.353	-0.093	0.354	-0.2938	0.5553	-0.1757	-0.0733	0.876	0.0414	0.2687	44.1039	51.1702	-20.3068
18	2.9977	1.1185	2.3756	2.024	-0.2605	6.3465	-0.0164	0.4086	0.04	-0.1803	0.117	0.0455	0.0249	-0.1341	-0.1282	0.4368	-0.026	-0.0454	0.6085	-0.018	0.2204	41.6626	44.1165	-7.0345
19	8.8378	-2.163	3.8303	4.0051	-1.2562	2.0522	-0.2734	0.07	-0.097	-0.4157	-0.2728	0.8822	0.0976	-1.5186	-0.1991	0.5001	0.0025	-0.1439	1.2744	0.0357	0.3866	16.2011	46.4675	-0.523
20	6.495	-0.7455	3.6492	5.2285	1.9292	9.4779	0.0046	0.512	-0.7832	0.0695	0.2176	-0.0096	0.7031	-0.1991	-0.2246	0.5938	-0.1389	-0.0399	0.5077	0.0032	0.2261	37.1968	35.0757	-4.2128
21	2.4185	1.0753	-1.6539	8.225	0.5709	5.1577	0.2208	0.0338	0.1739	-0.0117	-0.1778	-0.0563	-0.4571	0.155	-0.0625	0.1073	-0.0149	-0.0285	0.2905	0.0166	0.1832	30.5038	54.7651	47.4308
22	3.1994	-0.633	1.081	4.8343	-1.1844	5.0335	-0.206	-0.3262	-0.9306	-0.1462	-0.0852	-0.3472	1.0776	0.348	0.2767	0.5085	0.0422	0.1914	0.3835	0.1237	0.5421	32.9106	26.5038	58.1812
23	2.1604	-0.3752	0.295	4.2113	-3.3193	6.9304	-0.0697	-0.2213	-0.2687	-0.0171	-0.1621	-0.2663	0.1965	0.4212	0.2423	0.1679	0.0237	0.0155	0.2768	0.0377	0.2614	37.7398	40.6662	53.7444
24	1.9211	-0.0881	0.1228	2.8039	-0.7335	4.0471	0.1151	-0.4854	-0.3739	0.0132	-0.2983	-0.0521	0.0199	0.2566	0.1751	0.1793	0.0715	-0.01	0.165	0.0518	0.1986	26.5318	42.5071	55.2741
25	5.6375	2.2915	1.8656	2.2075	1.4771	3.5094	0.0429	-0.2619	-0.1804	0.1511	-0.0543	0.0183	0.1819	-0.1026	0.0332	0.1926	0.0265	0.0168	0.1448	0.0366	0.2115	16.5309	43.3644	57.0292
26	4.9698	5.9727	1.3182	8.4071	2.0652	3.3075	0.0001	-0.2564	0.0971	0.0084	-0.117	0.174	-0.1104	-0.119	0.1231	0.1679	0.0085	0.0053	0.1692	0.0328	0.1455	14.9021	52.1849	57.4284
27	2.29	1.116	0.2401	4.6	1.5786	2.7172	-0.0737	0.1738	-0.2995	-0.0242	0.0013	0.1371	0.1495	-0.1499	0.0715	0.1439	-0.0088	0.0225	0.2057	-0.0024	0.1955	12.3633	42.3118	43.6898
28	3.2402	0.3085	-0.538	3.5418	1.1345	3.688	-0.1331	0.4717	-0.3406	-0.2488	-0.1138	0.0824	0.3491	-0.1879	0.1836	0.2389	-0.0135	0.042	0.2502	-0.027	0.2076	19.948	40.6364	32.7079
29	3.1181	-2.8559	0.6976	5.4678	-1.5936	2.0178	-0.6211	0.0092	-0.4575	-0.4198	-0.1826	-0.2794	1.0213	0.4499	0.3067	0.5326	0.1335	0.1967	0.2398	0.0526	0.4402	39.5675	29.3485	47.4423
30	2.9684	1.4352	1.3457	4.1263	-2.0996	3.359	-0.1376	0.4175	-0.1805	-0.0217	-0.0742	-0.0875	0.1735	-0.018	0.1971	0.2053	0.0016	0.04	0.3628	0.0049	0.1476	33.2441	46.5392	35.8678
31	7.2537	2.895	-2.2793	7.9877	-0.1978	7.7881	-0.0481	-0.217	0.2747	-0.0876	0.1397	-0.4771	-0.7297	0.3232	-0.0881	0.3317	0.0028	0.0287	0.2866	-0.0631	0.248	8.6205	69.5641	73.8604
32	4.2532	1.3296	-3.1362	8.0249	-4.4787	8.2846	0.0386	-0.1692	-1.0182	0.2437	-0.093	0.9878	0.5132	-0.9946	0.0669	0.5592	-0.1636	0.1393	0.6575	-0.0108	0.6375	-12.1837	47.9142	77.131
33	4.6729	-2.8453	0.0179	4.1548	0.6927	2.9962	0.1471	-0.126	-0.0947	-0.0778	-0.1223	0.4158	-0.2185	-0.5966	-0.0168	0.226	-0.0153	0.054	0.3512	-0.0035	0.1967	-3.5664	59.9989	73.1084
34	2.5798	-1.4875	1.6005	3.2154	-2.1919	5.8687	-0.0076	-0.2426	-0.1334	0.1802	-0.0357	-0.0482	0.1682	0.2157	0.0192	0.1693	-0.032	0.0507	0.2532	0.0219	0.1941	10.8203	49.8073	72.6693
35	3.8148	-3.9114	0.4453	8.3265	-1.2932	4.1448	0.0551	-0.2261	0.0319	0.1036	-0.0923	-0.0548	-0.1036	0.464	0.0441	0.1339	-0.0647	0.0105	0.2549	-0.0004	0.1446	16.9697	54.586	69.4593
36	1.8691	0.9439	-1.228	4.9178	-2.141	6.6499	0.037	-0.572	-0.3022	0.5504	0.021	-0.0443	0.1898	0.3868	-0.0541	0.3522	0.0249	0.0075	0.5286	0.0314	0.2253	15.8306	49.4836	88.5172
37	0.2372	-0.4552	0.025	1.4761	1.256	3.3239	-0.0657	-0.6307	-0.0385	0.4029	0.138	0.1195	0.2809	0.1311	-0.0631	0.3335	0.0006	0.036	0.6645	0.0418	0.2087	12.3635	56.2929	92.5166
38	0.4757	-0.5179	-0.2283	0.5402	-0.1923	3.7567	0.1082	-0.6252	0.1167	0.2213	0.0068	-0.0041	0.0069	0.0437	-0.093	0.4747	-0.1081	0.0562	0.6095	-0.0667	0.2695	9.0598	62.6808	91.1826
39	5.0363	0.0639	-0.3443	1.5832	0.3801	3.246	0.1622	-0.7612	0.3088	0.4503	-0.3185	0.6123	0.2696	-0.8565	0.1484	0.5019	-0.0449	0.1607	0.6186	-0.0488	0.325	-11.0147	64.603	85.7663
40	4.4032	-1.1105	3.2912	3.334	1.9566	5.0101	-0.1445	0.0048	1.084	-0.4242	0.602	-0.7958	-2.0104	2.8437	-0.4889	0.7828	-0.3564	0.0511	0.6912	-0.1448	0.495	15.6159	73.9882	80.4307

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 2:30)
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 1:27)
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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