PDB-5f2m: Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in...

ID or keywords:

Entry

Database: PDB / ID: 5f2m

Title

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

Components

Tagatose 1,6-diphosphate aldolase 2

Keywords

LYASE/LYASE INHIBITOR / Covalent intermediate / Substrate / Aldolase / LYASE-LYASE INHIBITOR complex

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: 1.92 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	Dec 14, 2016	Group: Derived calculations
Revision 1.2	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	5f2m.cif.gz	782.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5f2m.ent.gz	663.1 KB	Display	PDB format
PDBx/mmJSON format	5f2m.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5f2m_validation.pdf.gz	1.2 MB	Display	wwPDB validaton report
Full document	5f2m_full_validation.pdf.gz	1.2 MB	Display
Data in XML	5f2m_validation.xml.gz	61.8 KB	Display
Data in CIF	5f2m_validation.cif.gz	93.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/f2/5f2m ftp://data.pdbj.org/pub/pdb/validation_reports/f2/5f2m	HTTPS FTP

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Related structure data

Related structure data	5f2gC 5f2iC 5f2lC 5f4sC 5f4wC 5ff7C 3mhfS 5f2j PDB Unreleased entry 5f4x C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5f2l-1 5f4s-2 5f4s-1 5f2g-2 5f2g-1 5f4w-1 3mhf-1 5f2i-1 3mhg-2 3myp-1 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

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)	63.985, 107.837, 237.810
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-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.: 10 / Source method: obtained synthetically / Formula: Ca
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1429 / 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: X25 / Wavelength: 1.015 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: 1.015 Å / Relative weight: 1
Reflection	Resolution: 1.92→45.204 Å / Num. obs: 120096 / % possible obs: 94.98 % / Redundancy: 4.5 % / R_merge(I) obs: 0.082 / Net I/σ(I): 9.6
Reflection shell	Resolution: 1.92→2.07 Å / Redundancy: 3.4 % / R_merge(I) obs: 0.325 / Mean I/σ(I) obs: 2.14 / % possible all: 86.3

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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: 1.92→45.204 Å / SU ML: 0.15 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 21.88 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2071	1935	1.67 %
R_work	0.1592	-	-
obs	0.16	115805	91.59 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.92→45.204 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10229	0	30	1429	11688

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	10641
X-RAY DIFFRACTION	f_angle_d	1.102	14392
X-RAY DIFFRACTION	f_dihedral_angle_d	13.489	3978
X-RAY DIFFRACTION	f_chiral_restr	0.042	1598
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 (%)
1.92-1.9678	0.2438	82	0.2274	4647	X-RAY DIFFRACTION	53
1.9678-2.021	0.2024	104	0.2043	6039	X-RAY DIFFRACTION	69
2.021-2.0804	0.2002	120	0.1881	7170	X-RAY DIFFRACTION	82
2.0804-2.1476	0.2149	134	0.1808	7981	X-RAY DIFFRACTION	91
2.1476-2.2243	0.2365	142	0.171	8400	X-RAY DIFFRACTION	96
2.2243-2.3134	0.2145	147	0.1653	8574	X-RAY DIFFRACTION	97
2.3134-2.4187	0.2491	149	0.161	8638	X-RAY DIFFRACTION	98
2.4187-2.5462	0.2075	147	0.1593	8717	X-RAY DIFFRACTION	99
2.5462-2.7057	0.2009	148	0.1586	8780	X-RAY DIFFRACTION	99
2.7057-2.9146	0.2112	151	0.1632	8878	X-RAY DIFFRACTION	100
2.9146-3.2078	0.1896	151	0.158	8889	X-RAY DIFFRACTION	100
3.2078-3.6718	0.2016	150	0.1455	8896	X-RAY DIFFRACTION	100
3.6718-4.6253	0.1694	154	0.1322	9028	X-RAY DIFFRACTION	100
4.6253-45.2161	0.2397	156	0.1703	9233	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	4.0545	-0.2629	1.2771	5.1605	-1.0567	5.6201	0.0696	0.0978	-0.0916	-0.0863	-0.0124	-0.0289	0.1269	0.0013	-0.0277	0.0769	0.0076	0.0431	0.2201	-0.0303	0.1666	62.3817	56.4556	35.2771
2	2.9364	0.6446	0.1926	0.2891	0.3671	1.3112	-0.1082	0.2732	1.2107	-0.6999	0.0551	1.4033	-1.3052	-0.2179	-0.2818	1.5808	0.2748	-0.4419	0.4418	-0.0746	1.0742	61.1696	85.5077	28.4105
3	1.5736	0.4167	-0.0929	1.1147	-0.3873	2.4144	-0.1208	0.5318	0.4737	-0.0055	-0.0486	-0.0914	-0.4983	0.3433	0.1321	0.2731	-0.0495	-0.0031	0.2359	0.0771	0.2963	66.1529	68.9437	28.4384
4	2.2531	-0.4027	-0.4498	1.41	0.4067	2.0812	0.0716	0.2231	0.2023	-0.1164	0.0145	0.1172	-0.1443	-0.1493	-0.0668	0.1686	0.0085	0.0092	0.204	0.065	0.2192	47.7552	62.433	27.5528
5	3.1926	-1.887	3.1806	1.9847	-2.2525	3.3635	-0.118	-0.2181	0.9251	-0.0558	-0.0876	0.124	-0.6118	-0.4752	0.3788	0.3166	0.0884	0.0358	0.1995	-0.0363	0.4616	41.0165	78.3444	42.2623
6	2.2379	0.0465	-0.4052	1.1092	1.6285	4.114	0.0513	-0.0492	0.1607	0.023	-0.0839	0.0764	-0.0122	-0.142	0.0239	0.1595	0.0188	0.0127	0.1351	0.0307	0.208	44.7912	61.5462	40.5699
7	5.3948	-0.3577	-0.4178	2.2946	-0.1413	8.6467	0.0001	-0.6125	0.7286	0.4406	0.0419	0.2418	-0.8211	-0.4648	-0.039	0.2755	0.0531	0.0435	0.3345	-0.1241	0.3582	47.0127	74.5055	56.0107
8	3.6613	1.6599	0.3872	2.918	0.5239	2.7315	-0.0178	-0.2301	0.3887	0.0053	-0.0639	0.0989	-0.3001	-0.1884	0.0346	0.1855	0.0497	-0.0053	0.1375	-0.0187	0.2044	55.6618	65.864	47.0509
9	0.2502	0.2444	-0.2755	3.9528	-2.8688	2.1527	-0.633	-0.0483	0.7303	-0.3637	0.0558	-0.1063	-2.0846	0.7728	0.0768	1.1843	-0.3119	-0.2586	0.3182	0.0558	0.6868	73.8243	80.5127	36.9445
10	6.1413	-0.8617	1.1031	3.9368	2.8859	6.6715	0.0649	-0.627	0.1963	0.1773	-0.0939	-0.199	-0.1144	-0.0061	0.0025	0.1298	0.0122	0.0073	0.186	0.0122	0.1181	64.8218	61.6138	48.6299
11	2.7744	0.3003	-0.655	4.8466	-1.7406	4.2374	0.0769	-0.0445	0.2045	0.0329	-0.0802	-0.0775	-0.2705	0.2072	-0.0419	0.0769	-0.0209	-0.0241	0.1952	0.0059	0.1735	30.5089	53.4074	48.437
12	1.3895	0.8707	-0.854	6.3364	-1.8529	1.7568	-0.1003	-0.5164	-0.8578	0.2234	-0.059	0.0592	0.6106	0.1876	0.1396	0.3685	0.0416	0.0956	0.2993	0.1358	0.4843	33.725	26.5768	58.5755
13	2.3834	-0.5215	0.248	0.4364	0.0606	1.0055	-0.0421	-0.2988	-0.3848	0.0648	-0.0247	-0.0284	0.0958	0.1151	0.0653	0.205	0.0123	0.012	0.156	0.0507	0.2436	29.3544	41.4032	55.5752
14	3.7403	1.1466	0.9511	2.0613	1.291	2.8448	-0.0035	-0.2115	-0.0281	0.0374	-0.0127	0.0676	0.0708	-0.0231	0.0326	0.1486	-0.0131	0.022	0.1157	0.0593	0.164	16.4645	48.5129	55.3638
15	0.8193	-1.8461	-1.0615	7.5769	4.5209	3.4341	-0.2186	-0.1307	-0.6433	0.1074	0.0261	0.4293	0.4968	-0.448	0.3082	0.3287	-0.0966	0.074	0.2332	-0.0243	0.4332	8.2569	31.0833	41.939
16	1.4382	0.1589	-0.0457	1.1565	0.6089	2.132	-0.0569	0.0628	-0.1901	-0.0135	-0.0147	0.1438	0.1719	-0.068	0.0785	0.175	-0.0439	0.0041	0.12	0.0021	0.2031	12.7094	47.1598	42.7702
17	6.4776	1.8708	2.8284	2.197	1.2848	7.4143	-0.0796	0.6215	-0.6135	-0.1862	-0.1381	0.0905	0.6568	-0.203	0.1829	0.318	-0.0687	0.0574	0.3089	-0.1166	0.3087	14.7872	35.0054	26.8286
18	3.9975	-0.9363	0.2273	2.077	0.1481	2.4782	-0.0254	0.1599	-0.2642	-0.0721	-0.0529	0.1176	0.1608	0.0273	0.0659	0.1777	-0.0248	0.0252	0.1384	0.0029	0.189	22.795	44.2237	35.7205
19	3.8643	-2.8001	2.2819	7.9165	-6.1869	6.2262	-0.2227	-0.0565	-0.3651	-0.2741	-0.3194	-0.587	0.742	0.663	0.4278	0.3125	0.0686	0.0883	0.2233	0.0353	0.374	42.1902	29.829	47.4278
20	8.1714	-0.3617	-0.7719	3.8947	3.1834	6.5721	0.052	0.4354	-0.1575	-0.3708	-0.0028	0.0188	-0.1735	0.1149	-0.039	0.153	-0.0289	0.0266	0.1963	0.0463	0.1255	32.7064	48.1629	34.9007
21	5.8522	-3.9797	5.563	7.3957	-2.1984	8.1246	0.0964	-0.0474	-0.6517	0.1743	0.2681	0.0837	0.7921	-0.283	-0.2254	0.3262	-0.0966	0.0128	0.4006	-0.0166	0.1996	40.1785	39.1139	9.2316
22	0.1551	0.531	-0.0929	2.0871	-0.3093	0.0609	-0.1084	0.2089	0.5449	0.0014	0.3258	0.5814	0.1648	-0.5649	-0.2781	1.1799	0.2651	0.3991	1.2928	0.2004	0.9232	19.9543	58.5007	5.7465
23	5.6726	3.5322	2.4261	3.2806	1.9616	3.8841	0.0161	-0.2189	0.3651	0.2037	-0.1125	0.4279	0.2226	-1.3036	0.1505	0.311	-0.1233	-0.0167	0.7953	0.0381	0.2779	26.0373	44.9342	10.2017
24	4.134	-1.3172	0.3896	2.5097	2.476	5.3782	0.2282	0.4757	0.1938	0.3015	-0.191	0.2245	-0.0721	-0.6086	-0.0549	0.1438	0.0365	-0.0349	0.5554	0.0633	0.1681	35.4988	51.6401	10.5144
25	2.364	1.3424	-1.4995	2.3928	-1.6091	4.8471	-0.0898	0.4331	0.2307	-0.2792	0.1486	0.0067	-0.1773	-0.0299	-0.0626	0.2123	-0.0009	-0.0429	0.3647	0.0723	0.2208	43.2531	58.115	10.5956
26	4.666	3.8756	-1.9731	4.1366	-3.3261	5.2634	0.016	0.2209	0.079	-0.1699	-0.0174	-0.0721	0.0026	0.2784	0.0196	0.1895	0.0198	0.0024	0.2975	0.0073	0.176	49.8528	53.6856	14.904
27	1.0931	0.3543	0.4297	2.3415	-1.4141	6.0455	-0.1621	0.5282	0.2028	-0.3945	0.2928	0.0511	-0.2012	0.106	-0.0824	0.2959	-0.0895	-0.012	0.5588	0.0457	0.2179	48.3725	55.0328	-1.9581
28	0.4345	0.1057	1.1227	0.6678	-0.5252	2.68	-0.16	0.6472	0.0065	-0.2566	0.288	-0.0277	0.079	0.1635	-0.1378	0.4348	-0.1273	-0.0525	0.854	0.0166	0.2233	43.692	46.1162	-11.6042
29	5.1222	2.1296	-1.6853	2.33	-1.1077	5.4911	0.6996	0.7306	0.2561	0.2058	-0.0441	0.7409	-0.6608	-2.1402	-0.2671	0.5387	0.1394	0.0159	1.5946	0.2169	0.4415	16.6181	46.5002	-0.3926
30	6.0761	0.9216	3.2346	2.0654	0.4861	1.8594	0.1676	0.6048	-0.8791	-0.4508	0.3127	-0.0168	0.8028	-0.7557	-0.6111	0.5032	-0.1659	-0.0819	0.8175	-0.0174	0.256	36.5594	35.4298	-3.2527
31	3.5531	1.4879	-1.5344	5.0565	0.3151	5.2583	0.0872	-0.5578	0.2676	0.1917	0.003	0.0189	-0.5953	0.4942	-0.0681	0.3472	0.0238	0.0559	0.3093	-0.0727	0.2789	7.2864	69.0271	74.2449
32	5.3824	-1.9853	-0.0439	1.5749	0.7668	4.9331	0.339	0.0626	-0.7016	-0.0933	-0.3897	0.5393	0.817	-0.5707	0.2066	1.5289	-0.2428	-0.3846	0.5979	-0.0257	0.8306	-12.4953	48.9392	78.0848
33	6.2327	-4.4444	-0.601	4.3596	1.5556	3.5915	0.2546	-0.1516	-0.2149	-0.3134	-0.2393	0.4329	-0.3838	-0.5124	-0.0397	0.2406	-0.0453	0.0444	0.3449	-0.0244	0.2338	-3.5575	60.773	73.2346
34	2.799	-1.0532	1.388	2.4993	-1.7788	5.3041	-0.0006	-0.3918	-0.2813	0.2059	-0.0332	-0.0274	0.2648	0.1701	0.0142	0.1721	-0.0386	0.0464	0.2678	0.0291	0.198	10.8496	50.5603	72.7247
35	3.9002	-4.4289	1.508	7.318	-2.1141	4.1037	-0.019	-0.2438	0.0821	0.054	-0.0233	-0.1128	-0.0223	0.2825	0.0769	0.1764	-0.0829	0.022	0.3124	-0.0233	0.204	16.966	55.437	69.63
36	0.8578	0.3972	-0.9292	4.0435	-1.9711	8.8209	-0.0376	-0.7034	-0.2726	0.5585	0.0571	-0.0456	0.1615	0.5748	0.0181	0.3376	0.05	0.048	0.607	0.0679	0.2412	15.7262	50.4488	88.7211
37	0.2633	-0.3659	-0.6656	0.8651	0.1175	6.3852	0.0094	-0.7023	0.019	0.3009	0.2011	0.1771	0.1976	0.276	-0.1083	0.339	-0.0348	0.0543	0.7253	0.0298	0.2175	12.1549	57.37	92.5855
38	0.6798	-0.5457	-0.9192	1.181	-0.4401	2.6245	0.0425	-0.74	0.0515	0.1053	0.0892	-0.0611	-0.0204	0.2199	-0.1641	0.4337	-0.0967	0.0684	0.6572	-0.0552	0.25	8.6044	63.6882	91.6308
39	3.2292	3.0193	1.4213	4.948	0.7036	4.6452	0.5147	-1.0386	0.5327	0.2713	-0.2442	0.795	0.2316	-1.0192	-0.2414	0.3935	-0.0476	0.0645	0.6108	0.0171	0.3744	-11.3541	66.0656	86.0802
40	5.1562	-2.8156	4.9184	2.8932	-1.5039	5.7839	-0.0984	0.2607	0.587	0.0279	-0.1762	-0.4147	-1.5763	2.141	0.4768	0.5803	-0.1667	0.1113	0.5898	-0.143	0.4314	15.2785	74.989	80.5109

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 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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