PDB-5f2g: Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes Gl...

ID or keywords:

Entry

Database: PDB / ID: 5f2g

Title

Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes Glu164Gln mutant in complex with FBP

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 / 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 / Resolution: 1.918 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 1, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 7, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2017	Group: Author supporting evidence / Category: pdbx_audit_support
Revision 1.2	Nov 6, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / 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.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.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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 / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5f2g.cif.gz	783.5 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5f2g_validation.pdf.gz	864.1 KB	Display	wwPDB validaton report
Full document	5f2g_full_validation.pdf.gz	873.4 KB	Display
Data in XML	5f2g_validation.xml.gz	73.7 KB	Display
Data in CIF	5f2g_validation.cif.gz	103.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/f2/5f2g ftp://data.pdbj.org/pub/pdb/validation_reports/f2/5f2g	HTTPS FTP

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Related structure data

Related structure data	5f2iC 5f2lC 5f2mC 5f4sC 5f4wC 5ff7C 5f2j PDB Unreleased entry C: citing same article (ref.)
Similar structure data	5f4s-1 5f4w-1 5f2l-1 3mhf-1 3mhg-2 3myp-1 5f2m-1 5f4s-2 5f2i-1 3mhf-2 5ff7-2 5f4w-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 (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

C: Tagatose 1,6-diphosphate aldolase 2

hetero molecules

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

2

B: Tagatose 1,6-diphosphate aldolase 2

D: 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)	63.712, 106.858, 238.445
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Tagatose 1,6-diphosphate aldolase 2 / D-tagatose-1 / 6-bisphosphate aldolase 2 / Tagatose-bisphosphate aldolase 2 Mass: 36619.477 Da / Num. of mol.: 4 / Mutation: E163Q 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
#2: Chemical	ChemComp-P6F / 1,6-di-O-phosphono-D-fructose Mass: 340.116 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Formula: C₆H₁₄O₁₂P₂
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Ca
#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: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1453 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.8 Å³/Da / Density % sol: 56.03 %
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: 1.918→50 Å / Num. obs: 125051 / % possible obs: 99.66 % / Redundancy: 4.1 % / R_merge(I) obs: 0.082 / Net I/σ(I): 16.53
Reflection shell	Resolution: 1.918→1.94 Å / Redundancy: 2.3 % / Mean I/σ(I) obs: 2.18 / Num. unique all: 6292 / % possible all: 67.8

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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

Resolution: 1.918→49.734 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 21.72 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1957	1936	1.6 %
R_work	0.1553	-	-
obs	0.1559	121233	96.62 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.918→49.734 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10191	0	33	1453	11677

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	10584
X-RAY DIFFRACTION	f_angle_d	0.838	14319
X-RAY DIFFRACTION	f_dihedral_angle_d	12.431	3967
X-RAY DIFFRACTION	f_chiral_restr	0.03	1589
X-RAY DIFFRACTION	f_plane_restr	0.004	1863

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 (%)
1.9181-1.966	0.2411	122	0.2127	7408	X-RAY DIFFRACTION	85
1.966-2.0192	0.2238	131	0.1918	8052	X-RAY DIFFRACTION	92
2.0192-2.0786	0.2195	131	0.1756	8229	X-RAY DIFFRACTION	94
2.0786-2.1457	0.2105	134	0.1675	8319	X-RAY DIFFRACTION	95
2.1457-2.2224	0.2074	140	0.1629	8417	X-RAY DIFFRACTION	97
2.2224-2.3114	0.2269	139	0.1625	8507	X-RAY DIFFRACTION	97
2.3114-2.4166	0.2199	134	0.1551	8507	X-RAY DIFFRACTION	97
2.4166-2.544	0.2142	139	0.1579	8653	X-RAY DIFFRACTION	98
2.544-2.7034	0.2208	141	0.1552	8628	X-RAY DIFFRACTION	99
2.7034-2.9121	0.2244	143	0.166	8750	X-RAY DIFFRACTION	99
2.9121-3.2051	0.2023	142	0.1555	8787	X-RAY DIFFRACTION	99
3.2051-3.6687	0.1868	143	0.1443	8845	X-RAY DIFFRACTION	100
3.6687-4.6217	0.155	146	0.1239	8946	X-RAY DIFFRACTION	100
4.6217-49.7512	0.1803	151	0.1655	9249	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	4.0866	-0.1338	1.6123	4.6681	-2.5995	4.9515	0.07	-0.0199	-0.1293	0.0074	-0.0339	-0.1819	0.0901	-0.0157	-0.0401	0.0575	0.0253	0.0599	0.234	-0.0368	0.1379	61.9275	56.2858	34.9322
2	5.5214	-2.9331	1.8886	4.3381	-0.1548	4.0048	-0.4786	0.2238	1.3347	-1.0203	-0.3993	0.6764	-1.0378	-0.1271	0.383	0.9352	0.2383	-0.3552	0.3953	-0.0848	0.8534	61.2687	84.5345	28.4763
3	3.9519	0.3178	0.8932	1.6525	-0.5924	2.8455	-0.0514	0.3196	0.4569	-0.0429	-0.0258	-0.2187	-0.3405	0.2224	0.0922	0.2009	-0.0141	0.0339	0.2614	0.0408	0.2572	65.9881	68.133	28.4799
4	3.0225	-0.8213	-0.3951	1.9826	0.6761	2.3832	0.0468	0.2249	0.1753	-0.1217	-0.0088	0.0509	-0.1038	-0.0768	-0.0411	0.1199	0.002	0.0047	0.2192	0.0519	0.1755	47.5872	61.7968	27.5098
5	5.7883	-3.449	5.8991	4.3876	-3.0661	8.275	-0.067	-0.3035	0.9664	-0.0437	-0.1697	0.2013	-0.6989	-0.5433	0.2155	0.2226	0.0655	0.0259	0.3077	-0.0816	0.4906	40.8982	77.5504	42.4098
6	2.6477	-0.2354	-0.4215	3.0436	2.8297	5.382	0.0814	-0.0891	0.2424	0.0236	-0.1315	0.0647	-0.0115	-0.1541	0.0369	0.1046	0.0199	0.0158	0.185	0.0204	0.1625	44.5936	60.7203	40.461
7	6.2299	-2.5838	-2.2213	3.5004	0.3959	6.1194	0.0779	-0.8994	0.9101	0.5521	-0.3223	0.0639	-0.6855	-0.7322	-0.1142	0.2865	0.0552	0.0025	0.5175	-0.2085	0.381	46.8237	73.4061	56.0373
8	4.039	2.462	0.0336	3.6323	0.4868	2.6111	0.1085	-0.3368	0.3711	0.0744	-0.1488	0.14	-0.1253	-0.1077	0.0165	0.1278	0.0365	0.0049	0.2017	-0.0211	0.2016	55.3188	64.6039	46.8913
9	5.263	1.2052	-0.9543	3.5155	-3.9793	4.9428	-0.099	0.1781	0.8767	0.3877	-0.2942	-0.4035	-1.5071	0.696	0.3829	0.5913	-0.1377	-0.0812	0.3214	0.0455	0.4714	73.6466	79.5424	37.1621
10	5.9618	-4.0381	0.5751	3.7384	1.6054	6.072	-0.1191	-0.2751	0.128	0.1052	0.1025	-0.1594	-0.0682	0.0247	0.0194	0.1157	0.0068	0.0052	0.2474	0.0018	0.0883	64.4882	60.4479	48.5269
11	3.8057	1.1326	-2.2263	4.5697	-1.639	4.8168	0.1408	0.0384	0.1533	-0.1151	-0.1386	-0.1886	-0.2267	0.1866	-0.0001	0.0612	-0.0217	-0.0311	0.2333	-0.0001	0.1625	30.422	52.2671	47.9563
12	0.7417	-1.5263	0.4771	3.1475	-0.9787	0.3039	-0.4821	-0.2183	-1.4623	-0.1384	-0.1832	-0.0991	1.2692	0.1241	0.2677	0.7196	0.0325	0.3508	0.3731	0.1083	0.8538	33.492	25.5839	58.1546
13	2.5195	-0.1318	-0.049	0.7623	-0.3503	1.9748	-0.0379	-0.286	-0.3757	0.0079	-0.0648	-0.0831	0.1364	0.2938	0.1307	0.1739	0.0342	0.015	0.1803	0.0508	0.2564	29.2674	40.3647	55.316
14	3.6552	1.3013	0.6404	2.1454	1.1504	2.8694	-0.0321	-0.1213	-0.0874	0.0801	-0.0018	0.0535	0.058	0.0321	0.0275	0.1179	-0.0023	0.0156	0.1184	0.06	0.1579	16.4344	47.3364	55.2108
15	0.2571	-0.2985	0.5381	6.9282	4.4914	5.1147	-0.4815	0.3147	-0.6681	0.3491	-0.0055	0.4329	0.5059	-0.5063	0.405	0.3442	-0.1004	0.1438	0.2252	-0.0662	0.5263	8.3024	30.0236	41.8162
16	2.7063	0.9344	0.1567	3.7164	2.4053	4.4308	-0.0566	0.1723	-0.1817	-0.1528	-0.0325	0.0386	0.0123	-0.1782	0.0863	0.1133	-0.0221	0.0125	0.1397	0.0188	0.1619	12.6762	46.1114	42.6541
17	3.8101	0.5744	1.7417	5.9744	2.4023	3.8447	-0.0527	0.6579	-0.7032	-0.5243	-0.1807	0.1281	0.7135	-0.5085	0.147	0.3838	-0.1005	0.0936	0.3578	-0.1698	0.3723	14.803	34.0705	26.7907
18	3.4233	0.4183	-1.3869	3.6955	1.2584	4.4672	-0.1477	0.2107	-0.4121	0.0086	-0.0922	-0.0173	0.4639	0.0253	0.1363	0.1663	-0.0098	0.0399	0.1503	0.0008	0.1843	22.8718	42.8254	36.0362
19	2.8801	-2.1347	1.216	3.786	-2.1798	1.6052	-0.8048	-0.1931	-0.4051	-0.271	-0.2703	-0.409	1.3244	0.5176	-0.7097	0.7176	0.1743	0.3438	0.2633	0.0873	0.6314	41.8178	28.789	46.7784
20	6.6223	4.2668	0.0451	2.8381	-0.7062	6.9488	-0.1462	0.5755	-0.0855	-0.266	0.0187	-0.138	0.1782	0.3414	0.1306	0.0992	-0.0035	0.0129	0.2966	0.0221	0.1146	32.4993	47.5273	34.6837
21	8.442	-3.1156	3.6449	9.047	-0.243	5.8543	0.2309	0.0385	-0.6529	-0.0239	0.2394	-0.2098	0.8338	-0.2373	-0.4564	0.3311	-0.0603	0.0365	0.3649	-0.0356	0.1821	40.1651	37.6329	9.3514
22	4.5754	1.8077	-1.7314	2.7033	-3.8306	5.6471	-0.3559	-0.1321	1.4804	-0.4346	-0.3434	0.9633	-0.8983	-1.4408	0.5765	0.802	0.3099	-0.2665	1.1975	-0.1149	0.8101	19.8705	59.3391	5.9009
23	5.0006	1.797	1.7408	3.8938	2.0575	2.7561	0.1288	-0.1654	0.1012	-0.0807	-0.2834	0.5137	0.0366	-1.1976	0.1931	0.297	-0.0668	-0.0293	0.7432	0.0223	0.2415	25.4962	44.9841	9.8308
24	2.1106	-2.2467	0.7555	2.4076	-0.9855	5.092	0.0388	0.0384	0.0965	0.0594	0.0325	0.2944	-0.0692	-0.3578	-0.0166	0.1443	0.0295	-0.0299	0.503	0.022	0.2299	35.0224	51.5266	10.2734
25	2.7535	2.6617	-2.1507	4.0819	-2.6758	6.199	-0.1537	0.3871	0.1786	-0.2315	0.1736	0.0511	-0.2557	-0.1201	-0.0447	0.1795	0.0299	-0.0431	0.3871	0.0506	0.2112	43.0097	57.8072	10.5534
26	4.2723	4.4235	-1.1973	8.8023	-5.0831	5.915	-0.0405	0.2422	-0.0967	-0.1545	0.0639	-0.0242	0.1346	0.2036	0.0522	0.152	0.0234	0.0038	0.3508	-0.0117	0.1824	49.5436	53.1872	14.7015
27	0.3925	0.5845	-0.1817	2.3782	-0.7704	5.6983	-0.2226	0.5566	0.1645	-0.4717	0.3211	0.0625	-0.2664	0.2775	-0.0391	0.3229	-0.1118	-0.0259	0.6399	0.0522	0.2425	48.0588	54.9519	-2.0846
28	0.0853	0.2519	-0.4203	1.1155	-0.6326	4.5008	-0.2225	0.5488	0.0537	-0.3117	0.2803	0.0254	-0.0581	0.3817	-0.0764	0.4283	-0.1255	-0.0697	0.852	-0.0168	0.259	43.053	46.4846	-11.8392
29	3.354	1.3504	0.9383	3.9333	-0.3783	2.7259	-0.2908	-0.1601	0.4793	-0.708	-0.1942	0.9834	-0.559	-1.2875	0.3433	0.6731	0.2154	-0.2001	1.3996	-0.0376	0.4425	16.7171	48.0233	-0.3622
30	7.0868	2.4558	3.6841	6.0757	2.5655	5.605	0.4998	0.4004	-0.893	-0.3013	-0.0135	-0.0881	0.768	-0.5886	-0.4999	0.5034	-0.0813	-0.0594	0.6306	0.0051	0.2306	34.9499	35.8643	-4.3194
31	6.1922	1.5844	-1.0606	7.0966	0.9599	5.852	-0.0365	-0.2128	0.4813	-0.2463	0.1765	-0.2991	-0.8473	0.0961	-0.1717	0.3885	0.0061	0.0306	0.2206	-0.06	0.2289	7.5552	69.2367	74.0263
32	5.9168	2.7236	-2.7384	7.3104	-6.0891	5.1205	-0.304	-0.3806	-1.1397	0.3033	-0.1606	0.8208	1.1821	-1.3031	0.3503	0.973	-0.366	0.3159	0.8234	-0.1214	0.7464	-12.0145	47.3145	77.3838
33	5.0337	-2.9259	-0.5292	3.9269	1.113	3.3173	0.1886	-0.0893	-0.1023	-0.0321	-0.1876	0.4245	-0.2356	-0.686	-0.0103	0.2014	-0.0152	0.0563	0.3468	-0.0026	0.191	-3.5025	59.2741	73.3407
34	2.4633	-0.9117	1.1925	2.7951	-1.4651	4.9641	-0.0239	-0.2825	-0.2447	0.2054	-0.0223	-0.0139	0.1846	0.1763	0.037	0.1405	-0.024	0.0489	0.2652	0.043	0.204	10.7767	49.3989	72.7211
35	5.3712	-3.9624	0.816	4.8466	-1.3238	5.1043	0.0284	-0.204	0.0125	-0.0302	0.0372	-0.0839	-0.1577	0.3671	0.0049	0.1255	-0.06	0.0242	0.2278	-0.0047	0.1743	16.9104	54.2434	69.5454
36	0.174	0.3962	-0.7809	4.6869	-2.1666	3.6912	-0.0029	-0.725	-0.3481	0.6059	0.064	-0.0078	0.1073	0.3769	-0.033	0.3505	0.0419	0.0186	0.626	0.0916	0.2437	15.9953	49.0517	88.4638
37	0.1206	-0.354	0.0906	1.4769	1.1208	4.7109	-0.1065	-0.6812	-0.0199	0.3942	0.1976	0.0731	0.2253	0.0879	-0.0121	0.317	0.0272	0.0333	0.7012	0.0652	0.212	12.2659	55.7432	92.6162
38	0.1681	-0.4258	-0.2793	1.1982	0.0329	4.5901	0.0194	-0.7739	0.1008	0.2205	0.0327	-0.0462	0.0969	0.1551	-0.0705	0.4392	-0.0886	0.0615	0.6227	-0.0452	0.2317	8.8214	62.0311	91.6074
39	6.0669	0.6616	-1.3351	1.3849	-0.4302	2.5351	0.0064	-0.5385	0.2533	0.3941	-0.2228	0.5812	0.6938	-1.026	0.1198	0.5768	-0.1495	0.1813	0.7605	-0.1043	0.3794	-10.9698	64.0634	86.1008
40	4.8917	-1.4866	3.7013	4.3892	5.2152	1.9999	-0.1664	0.0484	1.1661	-0.62	0.6078	-1.7015	-2.258	2.3321	-0.6223	0.7444	-0.1932	0.0684	0.404	-0.1262	0.5504	15.4587	73.6326	80.6919

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 3:27)
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 304:325)
31	X-RAY DIFFRACTION	31	(chain D and resid 3:27)
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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