PDB-5f2i: Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes Gl...

ID or keywords:

Entry

Database: PDB / ID: 5f2i

Title

Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes Glu163Gln mutant

Components

Tagatose 1,6-diphosphate aldolase 2

Keywords

LYASE / TBP Aldolase / class I /

mutant

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: 1.95 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, 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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PDBx/mmCIF format	5f2i.cif.gz	768.7 KB	Display	PDBx/mmCIF format
PDB format	pdb5f2i.ent.gz	652.7 KB	Display	PDB format
PDBx/mmJSON format	5f2i.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/f2/5f2i ftp://data.pdbj.org/pub/pdb/validation_reports/f2/5f2i	HTTPS FTP

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Related structure data

Related structure data	5f2gC 5f2lC 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 3myp-1 5f4s-2 3mhf-2 3mhf-1 5f2g-2 5ff7-2 5f2m-2 5f4w-1 3myp-2 5f2l-1 5f4w-2 5f2g-1 5f2m-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

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 (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
73.6 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
73.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	63.079, 98.542, 237.969
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-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1251 / 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: 2.54 Å³/Da / Density % sol: 51.63 %
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: 1.95→50 Å / Num. obs: 94857 / % possible obs: 85.78 % / Redundancy: 5.8 % / R_merge(I) obs: 0.07 / Net I/σ(I): 20.8
Reflection shell	Resolution: 1.95→1.98 Å / R_merge(I) obs: 0.377 / Mean I/σ(I) obs: 3.5 / Num. unique all: 4512 / % possible all: 83.2

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3MHF

3mhf

Resolution: 1.95→49.371 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 20.24 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2024	1964	2.11 %
R_work	0.165	-	-
obs	0.1658	93295	84.37 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.95→49.371 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10215	0	39	1251	11505

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	10473
X-RAY DIFFRACTION	f_angle_d	0.982	14141
X-RAY DIFFRACTION	f_dihedral_angle_d	12.21	3927
X-RAY DIFFRACTION	f_chiral_restr	0.037	1566
X-RAY DIFFRACTION	f_plane_restr	0.005	1836

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 (%)
1.9408-1.9893	0.2459	118	0.206	5395	X-RAY DIFFRACTION	71
1.9893-2.0431	0.2027	134	0.1857	6103	X-RAY DIFFRACTION	80
2.0431-2.1032	0.2422	130	0.1803	6201	X-RAY DIFFRACTION	81
2.1032-2.1711	0.2078	129	0.171	6183	X-RAY DIFFRACTION	81
2.1711-2.2487	0.1952	136	0.166	6167	X-RAY DIFFRACTION	81
2.2487-2.3388	0.1907	133	0.1638	6129	X-RAY DIFFRACTION	80
2.3388-2.4452	0.2114	130	0.1598	6168	X-RAY DIFFRACTION	81
2.4452-2.5741	0.2363	132	0.1634	6179	X-RAY DIFFRACTION	80
2.5741-2.7354	0.1876	133	0.1622	6155	X-RAY DIFFRACTION	79
2.7354-2.9465	0.2012	134	0.1657	6217	X-RAY DIFFRACTION	81
2.9465-3.243	0.1939	146	0.155	6785	X-RAY DIFFRACTION	87
3.243-3.7122	0.1943	165	0.15	7664	X-RAY DIFFRACTION	98
3.7122-4.6764	0.1767	169	0.1406	7844	X-RAY DIFFRACTION	100
4.6764-49.3874	0.2234	175	0.1972	8141	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	2.9252	-1.4075	2.0113	5.1372	-1.4987	4.3956	0.2318	0.0766	-0.0538	0.0387	-0.2184	-0.2852	0.2423	0.2371	0.0081	0.0775	0.0159	0.0623	0.3765	-0.0036	0.1462	61.1482	53.3357	33.0812
2	6.8308	3.202	1.246	7.6748	-2.1836	6.5146	0.2541	0.8811	1.8545	0.1806	0.2874	0.2678	-0.8024	0.4645	-0.3699	0.6388	-0.0049	0.0291	0.3086	0.1515	0.6264	61.6809	82.4385	25.1246
3	1.5845	0.5524	-0.5239	1.6522	-0.1507	2.4599	0.0023	0.4234	0.4867	-0.117	-0.1032	-0.1398	-0.2577	0.4291	0.0921	0.2024	-0.061	0.0119	0.3801	0.0779	0.273	65.0783	65.6796	26.2542
4	3.4776	-1.1987	-0.8417	1.8471	1.5343	2.7978	0.0584	0.1744	0.2434	-0.1438	0.0105	0.0739	-0.1318	0.0314	-0.0573	0.1387	-0.0279	-0.0034	0.1816	0.0571	0.1481	46.5915	59.1552	25.2222
5	1.7713	1.4036	2.004	8.3547	-0.8002	3.2516	-0.0617	0.0238	0.8369	-0.6027	-0.295	0.4592	-0.2046	-0.5028	0.2561	0.3082	0.0667	-0.0515	0.2136	-0.0464	0.5711	39.0334	74.967	40.1016
6	2.8489	-0.8226	-0.5765	4.4331	3.6104	6.6644	0.0925	-0.0764	0.1499	0.1127	-0.1839	0.2009	0.1248	-0.2535	0.0522	0.1042	-0.0059	0.0065	0.1593	0.035	0.1545	43.3958	57.8307	37.9349
7	1.5366	-0.8712	0.1078	6.2264	2.3542	5.1289	-0.4607	-0.934	1.3839	0.5027	-0.0371	-0.0408	-0.6493	-0.2567	0.3597	0.2947	0.0696	-0.1495	0.4153	-0.2045	0.6668	45.0108	70.9732	53.9205
8	4.2256	1.2542	-0.5957	1.8156	0.1816	3.49	-0.0551	-0.0435	0.5666	0.032	0.0442	0.0977	-0.2138	-0.0405	-0.0171	0.1472	0.028	-0.0352	0.1642	0.0203	0.2537	54.2459	62.4297	44.8321
9	0.8983	1.1206	-1.0676	7.8304	-4.8984	3.2779	-0.2967	0.0546	0.7648	0.3032	-0.3435	-0.4677	-1.2088	1.0005	0.4896	0.6464	-0.2603	-0.151	0.4692	0.0793	0.6012	73.2711	77.0281	34.6848
10	2.2499	-1.997	1.1672	2.4148	1.1652	8.2323	0.0336	-0.4739	0.2076	0.278	-0.3457	-0.2076	-0.2831	-0.0841	0.3109	0.0822	0.0286	-0.0064	0.3279	-0.0108	0.1906	63.2386	58.3819	46.5524
11	3.0543	-0.2903	-0.8572	3.1277	-1.4807	3.2089	0.0345	-0.0102	0.4162	0.0354	0.069	-0.1326	-0.3105	0.1921	-0.0918	0.1199	-0.0574	-0.0046	0.2238	-0.0395	0.1836	29.481	50.1232	46.3046
12	3.652	-0.0467	1.6228	6.9474	-0.4642	1.1764	-0.0099	-0.8559	-1.0384	0.1733	0.0584	-0.1713	0.4442	-0.2065	-0.0194	0.3101	-0.0241	0.0901	0.3601	0.1107	0.4198	32.5489	23.051	55.611
13	3.6024	0.0281	-0.2642	0.7377	0.128	2.6406	-0.0086	-0.2045	-0.3792	0.0271	-0.0261	-0.0964	0.1952	0.1967	0.0432	0.1629	0.0287	0.0036	0.1303	0.0125	0.1766	28.5819	38.0394	53.0755
14	3.3687	0.97	0.2303	2.6439	0.8712	3.1758	-0.0141	0.0168	0.1131	0.082	-0.006	0.1482	0.0338	-0.1526	0.0309	0.1052	-0.0079	0.0126	0.1513	0.0381	0.1116	15.6214	44.9811	53.158
15	5.1878	-1.376	-5.4661	3.549	1.4626	6.2111	-0.7511	0.603	-1.2287	-0.36	-0.0609	0.5263	0.6983	-0.6278	0.6659	0.4576	-0.2269	0.1027	0.61	-0.1412	0.4477	7.2193	27.5978	39.5409
16	2.8149	1.111	0.1202	4.8918	2.201	3.8803	-0.113	0.2715	-0.1888	-0.2126	-0.0124	0.1462	0.0298	-0.3005	0.1161	0.1546	-0.0392	-0.0061	0.253	0.0162	0.128	11.9182	43.8757	40.6008
17	4.8935	0.8634	1.2512	6.5662	1.8286	6.5828	-0.0511	0.8649	-0.6773	-0.6564	-0.1936	0.4005	1.0304	-0.4725	0.1972	0.5196	-0.1904	0.0525	0.6232	-0.1601	0.2785	13.9705	32.023	24.3721
18	5.0668	-0.0339	0.1563	2.3044	0.6492	4.6357	-0.2116	0.2806	-0.397	-0.1336	0.0554	0.1043	0.4819	-0.2095	0.1183	0.2269	-0.0643	0.0525	0.2578	-0.0078	0.1682	22.1085	40.8699	33.5363
19	3.9648	-1.3303	0.8574	4.6294	-3.9475	3.8504	0.0293	0.1674	-0.5519	-0.6407	-0.2288	-0.4163	0.7326	0.3281	0.2309	0.3193	0.0688	0.0944	0.2256	-0.0294	0.3643	40.8425	26.5049	44.4826
20	5.2519	0.6116	-1.4449	4.8637	0.9107	8.6039	0.0138	0.3232	-0.2761	-0.6874	0.0711	-0.008	0.1388	0.0826	-0.0492	0.091	-0.0422	0.022	0.2615	-0.0212	0.1272	31.5743	45.1219	32.5714
21	5.7152	-2.085	2.361	5.6885	-0.7691	5.2596	0.0332	-0.1123	-0.4591	0.3909	0.2599	0.0059	0.6857	-0.1063	-0.2118	0.4675	-0.0035	-0.0253	0.3329	-0.0043	0.1993	40.1335	34.4003	7.6165
22	8.3355	0.0999	2.3196	6.8656	-0.4691	2.7591	0.1682	0.2244	0.9072	-0.2067	-0.3029	0.7881	-0.9782	-1.6498	-0.0058	0.6229	0.2381	-0.009	1.158	-0.0151	0.5078	19.1888	54.983	3.1358
23	5.953	0.6077	0.7996	1.6577	1.4097	4.9247	0.2431	-0.0716	-0.0118	0.0208	-0.093	0.3783	0.4677	-1.2968	-0.1454	0.3026	-0.128	-0.0251	0.6109	0.0611	0.2024	25.5163	41.2021	7.7345
24	5.4463	-0.7541	-0.4987	0.8558	1.2276	5.8718	0.1211	0.2651	0.0571	-0.0602	-0.0662	-0.0395	-0.0677	-0.4277	-0.0539	0.1956	0.0266	-0.0482	0.3675	0.0389	0.0958	34.833	48.2191	8.1017
25	3.5204	2.0249	-1.7384	2.7761	-0.6991	5.0782	-0.1097	0.1286	0.2051	-0.1646	0.1124	-0.0034	-0.2911	0.1181	-0.0271	0.1655	-0.0041	-0.0659	0.2288	0.0275	0.1667	42.4902	54.8147	8.3561
26	2.8447	2.9247	-0.7481	9.3324	-2.2281	4.4728	-0.0618	0.1041	-0.0129	-0.1047	0.0763	-0.2021	0.1894	0.4613	0.0155	0.1623	0.0258	-0.0122	0.3269	-0.0086	0.1155	49.0553	50.436	12.667
27	0.991	0.5857	0.1493	1.9692	-0.1265	4.767	-0.1254	0.3023	0.159	-0.4858	0.2568	0.0328	-0.1897	0.6294	-0.0985	0.3171	-0.0986	-0.0219	0.4594	0.025	0.1859	47.7094	51.727	-4.2343
28	1.5585	0.7619	0.7991	1.5538	-0.2879	5.2253	-0.1817	0.5324	0.0148	-0.3377	0.2248	-0.072	0.0482	0.5253	-0.0849	0.3667	-0.0537	-0.0603	0.4935	-0.0141	0.216	43.3604	42.5677	-13.6849
29	2.5359	1.4122	0.976	1.3256	0.8099	2.0724	-0.0261	-0.0156	0.4507	-0.0586	-0.2893	0.6365	-0.3393	-1.4364	0.2819	0.3061	0.0724	-0.2078	1.6247	-0.0046	0.1721	16.6626	43.2149	-2.5899
30	5.5951	-1.8317	-0.7209	4.094	0.8151	2.683	0.3124	0.598	-0.2841	-0.1773	-0.1653	0.21	1.0137	-0.4021	-0.2065	0.6069	-0.1288	-0.0693	0.4779	-0.0024	0.1929	36.2892	31.8837	-5.402
31	1.9618	0.5593	1.248	5.3585	-0.1695	4.9196	0.1685	0.3644	0.3341	-0.0251	0.021	-0.1732	-0.7509	0.0962	-0.1742	0.2998	0.0013	0.1227	0.2834	-0.0424	0.2776	7.6044	65.4529	72.3276
32	7.4394	1.5822	-2.1494	7.117	-0.5075	4.5586	0.2012	-0.4492	-0.7268	0.0163	-0.0299	0.757	0.8017	-1.2246	-0.0502	0.4478	-0.1667	-0.0146	0.7179	0.05	0.5128	-12.9459	44.1726	75.2758
33	4.0676	-1.4781	-0.5058	3.1065	0.4274	2.9378	0.1097	0.0169	-0.0498	-0.0322	-0.0281	0.678	-0.3099	-0.6634	-0.0624	0.1899	0.0217	0.0411	0.3553	0.0304	0.241	-4.1971	56.4121	71.6075
34	2.1347	-1.785	1.4237	3.174	-2.2964	5.1742	-0.0374	-0.0035	-0.0736	0.1173	0.0565	0.0498	0.2014	0.1193	-0.0408	0.1207	-0.036	0.0311	0.1818	-0.0217	0.1662	10.2445	46.4237	70.4833
35	3.4175	-2.8815	0.9865	5.9745	-2.5717	3.8997	0.1535	0.0459	0.3084	-0.0482	-0.2516	-0.2421	-0.0887	0.3901	0.103	0.1083	-0.0448	0.0178	0.1996	-0.0191	0.1618	16.306	50.9692	67.63
36	2.8716	0.5258	-0.9847	4.9511	-1.244	5.4281	0.0478	-0.448	-0.2972	0.618	0.0037	-0.029	0.0841	0.5728	-0.0454	0.2031	0.0432	0.0136	0.3028	0.0007	0.1575	15.508	45.6171	86.3704
37	0.9789	-0.8147	-0.6095	1.5865	0.1397	6.1638	-0.0938	-0.5065	0.0631	0.4252	0.2122	0.1521	0.0383	-0.0959	-0.087	0.2722	-0.0222	0.0283	0.4322	-0.0191	0.2043	11.8059	52.3483	90.5425
38	3.1208	-0.5268	-1.1069	1.4148	-0.811	3.7097	0.0412	-0.3631	0.0728	0.2388	0.1675	-0.0158	-0.3497	0.2264	-0.2021	0.3587	-0.0629	0.0861	0.392	-0.0767	0.2139	8.462	58.5553	89.9567
39	2.1279	0.3298	0.5677	2.1208	0.8366	1.9418	0.2625	-0.3392	0.3288	0.4109	-0.1197	0.7618	-0.0362	-0.8967	-0.1807	0.5348	-0.0007	0.2072	0.8358	0.0674	0.4334	-11.5523	60.4769	84.583
40	1.5152	-0.0771	-1.5328	2.8983	-1.1306	2.2479	0.093	-0.3486	-0.1061	0.0682	-0.4854	-0.5811	-0.2804	0.7898	0.3548	0.5532	-0.3088	0.5171	0.3813	0.0478	0.4828	13.6005	70.6063	80.1157

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 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 304:326)
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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