PDB-5ff7: Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in...

ID or keywords:

Entry

Database: PDB / ID: 5ff7

Title

Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in complex with DHAP and G3P

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: 2.092 Å

Authors

Low-Kam, C. / Liotard, B.

Citation

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

History

Deposition	Dec 18, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 15, 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 / struct_conn_type 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.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.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 / _struct_conn_type.id
Revision 1.2	Nov 13, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	5ff7_validation.pdf.gz	476.7 KB	Display	wwPDB validaton report
Full document	5ff7_full_validation.pdf.gz	485.1 KB	Display
Data in XML	5ff7_validation.xml.gz	58.3 KB	Display
Data in CIF	5ff7_validation.cif.gz	84.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ff/5ff7 ftp://data.pdbj.org/pub/pdb/validation_reports/ff/5ff7	HTTPS FTP

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Related structure data

Related structure data	5f2gC 5f2iC 5f2lC 5f2mC 5f4sC 5f4wC 3mhfS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5f4s-2 5f2l-1 5nry-1 5f2l-2 5f2m-2 5f2i-2 5f4w-1 5f2m-1 5lx4-1 5f2g-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

148 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
73.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	64.081, 108.190, 238.040
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: 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
#2: Chemical	ChemComp-G3P / SN-GLYCEROL-3-PHOSPHATE Mass: 172.074 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Formula: C₃H₉O₆P
#3: Chemical	ChemComp-G3H / GLYCERALDEHYDE-3-PHOSPHATE Mass: 170.058 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₇O₆P
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1086 / 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: 2.82 Å³/Da / Density % sol: 56.33 %
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: Aug 18, 2004
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.092→50 Å / % possible obs: 98.9 % / Redundancy: 5.3 % / R_merge(I) obs: 0.092 / Net I/σ(I): 9.71
Reflection shell	Resolution: 2.26→2.37 Å / Redundancy: 5.1 % / R_merge(I) obs: 0.48 / Mean I/σ(I) obs: 1.89 / Num. unique all: 9639 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3MHF

3mhf

Resolution: 2.092→49.853 Å / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 21.27 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2077	1990	2.05 %
R_work	0.1695	-	-
obs	0.1703	96840	98.23 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.092→49.853 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10239	0	62	1086	11387

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	10536
X-RAY DIFFRACTION	f_angle_d	0.464	14234
X-RAY DIFFRACTION	f_dihedral_angle_d	13.036	6452
X-RAY DIFFRACTION	f_chiral_restr	0.039	1582
X-RAY DIFFRACTION	f_plane_restr	0.003	1837

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 (%)
2.0922-2.1445	0.3142	118	0.3019	5878	X-RAY DIFFRACTION	86
2.1445-2.2025	0.3517	139	0.2589	6564	X-RAY DIFFRACTION	97
2.2025-2.2673	0.2723	140	0.2329	6700	X-RAY DIFFRACTION	99
2.2673-2.3405	0.249	141	0.1983	6746	X-RAY DIFFRACTION	99
2.3405-2.4241	0.2449	143	0.183	6764	X-RAY DIFFRACTION	99
2.4241-2.5212	0.204	143	0.183	6784	X-RAY DIFFRACTION	99
2.5212-2.6359	0.2181	143	0.1717	6795	X-RAY DIFFRACTION	99
2.6359-2.7749	0.2339	144	0.1667	6860	X-RAY DIFFRACTION	99
2.7749-2.9487	0.2248	143	0.1682	6826	X-RAY DIFFRACTION	100
2.9487-3.1763	0.2234	145	0.1566	6866	X-RAY DIFFRACTION	100
3.1763-3.4959	0.1888	146	0.1471	6916	X-RAY DIFFRACTION	100
3.4959-4.0016	0.1661	145	0.1303	6917	X-RAY DIFFRACTION	100
4.0016-5.0408	0.1458	146	0.1299	6969	X-RAY DIFFRACTION	99
5.0408-49.8674	0.2159	154	0.2007	7265	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	3.9184	-0.1472	1.6844	5.4207	-1.4642	4.8843	0.0389	-0.0322	-0.1665	0.2353	0.0062	-0.086	0.2325	0.054	-0.0473	0.1124	0.0153	0.0557	0.2846	-0.0353	0.2406	62.5947	56.2461	35.5392
2	1.3796	-1.052	-0.2577	4.2739	1.4643	3.2294	-0.8522	0.1132	0.8774	-0.8584	-0.108	0.7845	-1.3796	-0.4907	0.1209	0.7021	0.0849	-0.2564	0.4227	-0.0079	0.8344	61.782	85.8419	29.1593
3	4.5539	0.6917	0.1991	2.52	-0.424	3.3606	-0.0323	0.4345	0.3408	-0.0951	-0.1019	-0.1957	-0.0921	0.2803	0.1344	0.268	-0.0179	0.0062	0.2775	0.0399	0.321	66.7659	69.3918	28.7901
4	3.8107	-0.2765	-1.1789	2.2037	1.07	2.3338	-0.0128	0.0617	0.1065	-0.0333	0.0427	0.125	-0.0332	-0.1009	0.0041	0.2012	0.0181	-0.0217	0.2119	0.0512	0.1936	48.554	62.7225	27.7928
5	4.7718	4.5852	1.3992	5.0376	0.0797	3.573	-0.0321	-0.174	0.9328	0.0032	-0.2981	-0.0693	-1.184	-0.0163	0.7769	0.2695	0.0566	-0.0056	0.2794	0.0176	0.4176	41.4931	78.4132	43.0048
6	3.8322	-1.3641	-1.9884	3.0828	3.8623	7.2512	0.1523	0.0796	0.2064	0.1689	-0.1414	0.0888	0.0989	-0.3223	-0.0018	0.1795	0.0068	-0.0046	0.1343	0.0462	0.179	45.3499	61.4255	40.7528
7	2.289	0.8054	0.7188	2.392	1.3965	2.8795	-0.194	-0.2567	0.2736	0.315	-0.0037	-0.4595	-0.3457	0.0084	0.1842	0.2701	0.0006	0.0179	0.2745	-0.0571	0.277	47.494	74.1273	56.6028
8	5.0012	2.7952	-1.3315	4.0224	-0.3737	2.2403	0.012	-0.1609	0.317	0.0313	-0.0506	0.198	-0.0552	-0.0013	-0.0137	0.1978	0.0406	-0.0304	0.1966	0.0142	0.2248	56.4111	65.8466	47.4028
9	5.3792	-1.8366	1.4429	7.7025	-4.3712	3.3076	-0.4123	0.3867	1.1061	0.2239	0.0445	-0.563	-1.2288	0.602	0.0779	0.4536	-0.1005	-0.0626	0.3241	0.0253	0.503	74.3259	80.8695	37.6579
10	3.3401	-0.4705	1.1566	6.9827	0.3642	7.5809	0.1735	-0.3617	-0.1018	0.3504	-0.3009	-0.3371	-0.0658	0.3341	0.0503	0.1154	0.0683	-0.0133	0.2803	0.0159	0.2107	65.3237	61.3391	48.8396
11	8.0487	-1.3292	0.6569	6.6817	2.9264	6.1061	0.2345	0.2462	-0.4159	-0.1557	0.1263	0.0189	0.5451	-0.0844	-0.3728	0.323	-0.0952	0.0128	0.2688	-0.0148	0.1402	40.1979	40.4043	9.2059
12	3.0314	-3.319	3.4693	3.7022	-4.3261	7.9075	-0.1804	-0.1515	0.7678	-0.4904	0.0473	0.4254	-1.2949	-1.8103	0.3299	0.8101	0.2672	-0.1275	1.0154	-0.0243	0.5799	19.9016	60.2318	5.8163
13	3.7318	1.1746	0.3895	1.4536	1.4739	3.9563	0.0938	-0.0184	0.287	0.038	-0.132	0.3552	-0.0346	-0.6424	-0.01	0.1907	0.0119	-0.0518	0.4002	0.0409	0.2109	32.5103	51.9285	10.2134
14	2.7546	1.137	-0.4659	3.4737	-1.4975	6.2119	-0.1769	0.2678	-0.0515	-0.3726	0.051	-0.2349	-0.0596	0.2139	0.042	0.2131	0.002	-0.013	0.2356	-0.0127	0.1521	46.8015	55.3732	11.086
15	2.3721	0.5364	3.0157	3.414	2.9557	5.4377	-0.3851	0.2101	0.8752	-0.5407	-0.0479	0.5513	-1.1314	-0.5301	0.1221	0.9642	-0.2346	-0.1822	0.6242	0.1764	0.5037	44.4773	66.139	-9.8392
16	-0.003	-0.0309	0.0633	1.0429	-1.554	2.4763	-0.2102	0.7187	-0.2345	-0.6293	0.3488	0.0884	0.1792	0.4404	-0.0226	0.5045	-0.1318	-0.0442	0.5792	-0.0168	0.218	51.0325	53.0322	-1.2652
17	2.8795	1.3765	0.5051	2.5784	0.5911	1.1452	0.0092	0.7024	0.3902	-0.5409	0.229	0.1862	-0.4145	0.7697	0.0808	0.8878	-0.187	-0.1117	0.8762	0.0132	0.244	44.2907	52.4183	-20.0891
18	4.2723	0.1161	3.2166	2.0627	-0.0577	5.3679	-0.207	0.2143	-0.0291	-0.5024	0.2915	-0.042	-0.1026	0.2243	-0.0649	0.5079	-0.1181	-0.0629	0.4814	-0.0309	0.1767	42.6035	45.2748	-6.9329
19	0.8026	-0.1109	0.1282	0.0385	-0.0553	0.2294	-0.0884	0.304	0.0798	-0.0475	-0.2727	0.2686	-0.0446	-1.2113	-2.7204	0.3953	0.0122	-0.2278	1.4415	-0.0314	0.3452	17.2523	47.414	-0.554
20	4.4657	0.2531	3.4439	5.3236	1.6851	4.646	0.0191	0.3489	-0.6744	-0.1895	0.1072	0.3835	0.8328	-0.1048	-0.4666	0.4608	-0.137	-0.0458	0.392	-0.0448	0.3163	37.9956	35.9534	-4.1302
21	4.576	0.3871	-0.9421	7.2309	0.9928	6.2448	0.1631	0.1367	0.4569	-0.055	-0.1068	-0.3486	-0.4735	0.1182	0.0644	0.1315	-0.0333	-0.0166	0.2883	-0.0055	0.2616	30.9384	55.2427	47.6635
22	0.9191	0.2795	-0.4981	3.0585	0.02	0.351	-0.6223	0.0391	-1.0247	0.3198	0.0132	0.1954	1.019	0.1814	-0.0351	0.4863	0.0191	0.2562	0.2013	0.0219	0.5176	31.8422	26.7411	57.0874
23	2.1083	-0.4624	0.2613	5.7267	-3.2565	2.9134	-0.0923	-0.0993	-0.2073	0.0537	-0.0062	-0.2753	0.265	0.3074	0.0995	0.2124	0.0167	-0.0179	0.2251	0.0204	0.2604	37.9677	41.0332	53.6923
24	4.397	3.5248	-2.0383	5.9412	-2.4063	3.9735	0.2699	-0.7691	-1.0374	0.0508	-0.5447	-0.5881	-0.0069	0.2296	0.0767	0.2257	0.0465	-0.0169	0.1889	0.0005	0.2847	27.0762	43.0888	55.5817
25	5.2954	2.5273	2.9709	2.489	1.6894	2.9395	-0.0054	-0.0502	-0.0778	-0.01	0.0285	0.0689	0.1057	-0.1298	0.0787	0.1944	0.0037	0.0112	0.1448	0.0254	0.2324	17.2679	44.1235	57.3074
26	6.1212	3.6349	0.9764	4.5696	1.3695	4.0795	0.08	-0.2183	0.1879	-0.0244	-0.1325	-0.1263	-0.133	0.0198	0.0559	0.1909	0.0047	0.0078	0.1267	0.0398	0.2131	15.394	52.7317	57.7863
27	2.8464	0.7466	0.1943	4.0006	1.6697	2.8119	-0.0818	0.1668	-0.2649	-0.2147	0.0005	0.067	-0.0208	-0.1137	-0.0047	0.1779	-0.0068	0.0139	0.2124	0.0116	0.2282	12.9421	43.1165	43.7832
28	3.3827	0.8381	0.0142	4.1305	1.2217	3.4546	-0.0606	0.3377	-0.3436	-0.1917	-0.1238	0.2286	0.1958	-0.1817	0.1237	0.2282	-0.0147	0.0335	0.282	-0.0453	0.234	20.4163	41.6195	32.3684
29	3.1767	-3.1283	2.1474	6.1366	-3.8883	3.8541	-0.4372	-0.1999	-0.2634	0.0287	0.1177	-0.1919	0.7872	0.3018	0.1666	0.4528	0.0945	0.1048	0.2366	0.0034	0.3878	39.9596	29.0099	47.0618
30	5.007	-1.4835	2.0976	6.7654	-3.5624	5.8736	0.2124	0.3781	-0.1075	-0.4297	-0.3188	-0.1182	0.2934	0.0297	0.0824	0.1065	-0.0796	0.0138	0.2618	0.0058	0.1727	33.3877	47.4868	36.0403
31	7.6648	1.3134	-1.2708	4.0676	1.3871	4.7203	0.1449	0.0358	0.4439	0.3297	0.2315	-0.1983	-0.7627	0.0754	-0.0242	0.398	0.0258	0.0171	0.2371	-0.06	0.2779	8.8248	69.8888	74.7263
32	6.8848	5.0439	-3.3201	7.6459	-4.852	3.4621	-0.3736	0.0275	-1.0419	0.1983	-0.0909	0.0817	0.8916	-1.3886	0.3616	0.7249	-0.2684	0.208	0.7961	-0.1032	0.6037	-11.1915	47.7557	77.8587
33	5.7616	-3.2801	-0.1853	3.3502	1.5626	4.3664	0.2501	0.0651	-0.1084	-0.2352	-0.2873	0.3024	-0.248	-0.8047	-0.0643	0.2334	0.0082	0.0547	0.3714	-0.0067	0.1822	-3.0553	60.2931	73.6329
34	3.3044	-2.202	3.5146	4.6794	-4.2306	7.1082	-0.0491	-0.1093	-0.1917	0.3279	-0.0737	-0.0864	0.0965	0.1596	0.0866	0.2178	0.0016	0.0577	0.2462	-0.0005	0.2263	11.1848	49.9284	72.9211
35	4.6944	-3.2436	0.6994	2.8282	-2.3956	6.3143	0.0862	0.0199	0.1372	-0.3095	-0.1156	-0.2118	-0.0133	0.269	0.0867	0.164	-0.0587	0.0058	0.1974	-0.0163	0.2334	17.4701	54.8019	70.0492
36	2.5501	0.5971	-0.9547	3.6827	-2.3568	2.8112	-0.0773	-0.5391	-0.3451	0.5518	0.0652	-0.0742	0.3729	0.1727	0.0272	0.5201	0.0305	0.0213	0.4017	0.0278	0.2074	15.8413	49.1786	89.0041
37	2.2414	0.3187	-1.2738	0.3394	0.043	0.9393	0.1175	-0.6491	0.0462	0.6764	0.0455	0.0911	-0.2884	0.5482	0.028	0.6184	0.0582	0.0801	0.4407	0.0026	0.2458	12.207	56.0925	93.064
38	2.699	0.1671	-0.0435	1.7208	0.1635	4.1645	0.1067	-0.5182	-0.0984	0.5509	0.0341	0.1233	0.2527	-0.0444	-0.1239	0.533	0.0157	0.073	0.3955	-0.0258	0.153	9.3071	62.352	92.181
39	4.9059	2.5332	0.3219	2.8326	0.2289	2.3244	0.0647	-0.2884	0.6095	0.3382	-0.1601	0.9026	-0.1794	-1.4964	-0.2973	0.4542	0.0615	0.1949	0.8021	-0.0749	0.3588	-10.2624	64.4249	86.6008
40	4.7354	-2.7517	3.5218	4.4199	1.5261	7.1355	0.3457	-0.0133	0.4307	-0.3368	0.0565	-0.2309	-1.0547	1.3649	-0.3777	0.7304	-0.1618	0.0411	0.4382	-0.0511	0.3579	15.9676	73.5381	81.3842

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 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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