PDB-4xz9: Transaldolase variant E60Q/F132Y from T. acidophilum in complex w...

ID or keywords:

Entry

Database: PDB / ID: 4xz9

Title

Transaldolase variant E60Q/F132Y from T. acidophilum in complex with DHA Schiff base and G3P

Components

Probable transaldolase

Keywords

TRANSFERASE / TIM barrel / Schiff base

Function / homology

Function and homology information

transaldolase / transaldolase activity / aldehyde-lyase activity / pentose-phosphate shunt / carbohydrate metabolic process / cytoplasm
Similarity search - Function

Biological species

Thermoplasma acidophilum (acidophilic)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Sautner, V. / Tittmann, K.

Funding support

Germany, 1items

Citation

Journal: Biochemistry / Year: 2015
Title: Converting Transaldolase into Aldolase through Swapping of the Multifunctional Acid-Base Catalyst: Common and Divergent Catalytic Principles in F6P Aldolase and Transaldolase.
Authors: Sautner, V. / Friedrich, M.M. / Lehwess-Litzmann, A. / Tittmann, K.

History

Deposition	Feb 4, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Sep 30, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 6, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 2.0	Dec 19, 2018	Group: Atomic model / Data collection / Derived calculations Category: atom_site / struct_conn ...atom_site / struct_conn / struct_site / struct_site_gen Item: _atom_site.label_alt_id
Revision 2.1	Jan 10, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4xz9.cif.gz	474.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4xz9.ent.gz	394.7 KB	Display	PDB format
PDBx/mmJSON format	4xz9.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xz/4xz9 ftp://data.pdbj.org/pub/pdb/validation_reports/xz/4xz9	HTTPS FTP

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Related structure data

Related structure data	3socS S: Starting model for refinement
Similar structure data	6ys0-1 3s1u-1 6yrh-1 3s0c-1 6yre-1 3s1w-1 6yr3-1 3s1x-1 6yrm-1 4rxg-d 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

Deposited unit

A: Probable transaldolase

B: Probable transaldolase

C: Probable transaldolase

D: Probable transaldolase

E: Probable transaldolase

hetero molecules

124 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Probable transaldolase

B: Probable transaldolase

C: Probable transaldolase

D: Probable transaldolase

E: Probable transaldolase

hetero molecules

A: Probable transaldolase

B: Probable transaldolase

C: Probable transaldolase

D: Probable transaldolase

E: Probable transaldolase

hetero molecules

defined by software
247 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	148.869, 172.073, 100.210
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

Components on special symmetry positions

ID	Model	Components
1	1	C-303- GOL
2	1	C-304- ACT
3	1	C-304- ACT

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Protein , 1 types, 5 molecules ABCDE

#1: Protein	Probable transaldolase Mass: 24509.561 Da / Num. of mol.: 5 / Mutation: E60Q, F132Y Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermoplasma acidophilum (strain ATCC 25905 / DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165) (acidophilic) Strain: ATCC 25905 / DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165 Gene: tal, Ta0616 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9HKI3, transaldolase

#1: Protein

Probable transaldolase

Mass: 24509.561 Da / Num. of mol.: 5 / Mutation: E60Q, F132Y
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Thermoplasma acidophilum (strain ATCC 25905 / DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165) (acidophilic)
Strain: ATCC 25905 / DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165
Gene: tal, Ta0616 / Production host:

Escherichia coli (E. coli) / References: UniProt: Q9HKI3, transaldolase

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Non-polymers , 5 types, 763 molecules

#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-PDO / 1,3-PROPANDIOL Mass: 76.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₂
#4: Chemical	ChemComp-G3P / SN-GLYCEROL-3-PHOSPHATE Mass: 172.074 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₉O₆P
#5: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₃O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 750 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.62 Å³/Da / Density % sol: 53.02 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 200 mM ammonium acetate pH 4.4, 10% (w/v) PEG 6000 and 25% (v/v) glycerol

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID23-1 / Wavelength: 0.91 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: May 12, 2014

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.91 Å / Relative weight: 1

Reflection

Resolution: 1.8→49.1 Å / Num. obs: 118576 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 5.64 % / B_iso Wilson estimate: 26.61 Å² / R_merge F obs: 0.999 / R_merge(I) obs: 0.041 / R_rim(I) all: 0.045 / Χ²: 0.976 / Net I/σ(I): 23.26 / Num. measured all: 668834

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	Redundancy (%)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
1.8-1.9		5.66	0.922	0.41	3.96	99523	17618	17598	0.452	99.9
1.9-2			0.965	0.245	6.24	75537	14280	14257	0.272	99.8
2-2.1			0.987	0.155	10.14	68395	11701	11695	0.17	99.9
2.1-2.27			0.995	0.1	15.22	90114	15471	15456	0.109	99.9
2.27-2.49			0.997	0.068	20.84	80823	14331	14323	0.075	99.9
2.49-2.86			0.998	0.047	29.56	86572	15242	15227	0.051	99.9
2.86-3.6			0.999	0.032	42.92	84049	14825	14816	0.035	99.9
3.6-6			0.999	0.025	56.07	65937	11851	11818	0.028	99.7
6-12			0.999	0.025	58.23	15517	2957	2930	0.028	99.1
12-20			0.999	0.027	62.01	1913	359	356	0.03	99.2
20-50			0.999	0.027	57.21	452	103	99	0.031	96.1
50-100				0.013	41.4	2	8	1	0.019	12.5
	100						1

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XSCALE		data scaling
PDB_EXTRACT	3.15	data extraction
XDS		data reduction
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3SOC

3soc

Resolution: 1.8→49.078 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.79 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1938	5904	4.98 %
R_work	0.1622	-	-
obs	0.1637	118566	99.86 %

Solvent computation

Shrinkage radii: 1.3 Å / VDW probe radii: 1.4 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.8→49.078 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8499	0	72	750	9321

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.014	9259
X-RAY DIFFRACTION	f_angle_d	1.363	12592
X-RAY DIFFRACTION	f_dihedral_angle_d	14.303	3474
X-RAY DIFFRACTION	f_chiral_restr	0.078	1526
X-RAY DIFFRACTION	f_plane_restr	0.008	1603

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 (%)
1.8-1.8205	0.2468	171	0.2161	3736	X-RAY DIFFRACTION	100
1.8205-1.8419	0.2721	186	0.2126	3734	X-RAY DIFFRACTION	100
1.8419-1.8643	0.2607	202	0.2115	3726	X-RAY DIFFRACTION	100
1.8643-1.8879	0.2534	214	0.2057	3685	X-RAY DIFFRACTION	100
1.8879-1.9128	0.2504	182	0.1983	3752	X-RAY DIFFRACTION	100
1.9128-1.939	0.2541	186	0.188	3711	X-RAY DIFFRACTION	100
1.939-1.9667	0.2144	197	0.1838	3752	X-RAY DIFFRACTION	100
1.9667-1.996	0.205	190	0.1773	3742	X-RAY DIFFRACTION	100
1.996-2.0272	0.2227	198	0.1661	3700	X-RAY DIFFRACTION	100
2.0272-2.0605	0.2194	189	0.1672	3722	X-RAY DIFFRACTION	100
2.0605-2.096	0.1937	216	0.1672	3747	X-RAY DIFFRACTION	100
2.096-2.1341	0.2221	180	0.1615	3751	X-RAY DIFFRACTION	100
2.1341-2.1752	0.2037	178	0.1582	3721	X-RAY DIFFRACTION	100
2.1752-2.2196	0.1999	226	0.153	3738	X-RAY DIFFRACTION	100
2.2196-2.2678	0.199	188	0.1606	3717	X-RAY DIFFRACTION	100
2.2678-2.3206	0.2074	209	0.1647	3732	X-RAY DIFFRACTION	100
2.3206-2.3786	0.1836	191	0.1609	3762	X-RAY DIFFRACTION	100
2.3786-2.4429	0.209	206	0.1623	3731	X-RAY DIFFRACTION	100
2.4429-2.5148	0.218	217	0.1587	3725	X-RAY DIFFRACTION	100
2.5148-2.596	0.1955	220	0.1575	3728	X-RAY DIFFRACTION	100
2.596-2.6887	0.2341	193	0.1712	3755	X-RAY DIFFRACTION	100
2.6887-2.7964	0.202	180	0.1694	3787	X-RAY DIFFRACTION	100
2.7964-2.9236	0.1884	208	0.1549	3765	X-RAY DIFFRACTION	100
2.9236-3.0778	0.1897	187	0.1623	3772	X-RAY DIFFRACTION	100
3.0778-3.2706	0.1907	204	0.1596	3758	X-RAY DIFFRACTION	100
3.2706-3.523	0.1912	188	0.161	3803	X-RAY DIFFRACTION	100
3.523-3.8774	0.1653	198	0.1468	3771	X-RAY DIFFRACTION	99
3.8774-4.4382	0.1625	215	0.1439	3807	X-RAY DIFFRACTION	100
4.4382-5.5904	0.1669	183	0.1517	3872	X-RAY DIFFRACTION	100
5.5904-49.0966	0.1958	202	0.175	3960	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	2.0201	-0.4004	-0.771	0.0937	0.1962	0.667	-0.1445	0.3339	-0.4327	-0.3534	-0.0487	-0.257	0.6639	-0.3047	-0.0102	0.6342	-0.0893	0.1541	0.3115	-0.1708	0.4808	2.829	-73.7906	-1.2086
2	0.8165	0.2131	-0.4519	0.1813	-0.3602	0.753	-0.3546	0.1143	-0.6558	-0.3505	-0.2937	-0.0716	1.0755	-0.1847	-0.2047	0.7562	-0.0532	0.2869	0.4371	-0.1756	0.5239	11.0566	-70.8226	-9.6828
3	1.3003	0.1207	0.5938	0.9176	0.0158	1.3523	-0.1292	0.4914	-0.2553	-0.5481	-0.0694	-0.1898	0.1497	-0.2977	0.1261	0.3683	-0.0108	0.0994	0.4372	-0.111	0.21	11.8417	-55.6017	-15.6753
4	0.9748	0.2749	-0.493	0.348	-0.2587	1.227	-0.0724	0.1118	-0.1589	-0.0993	-0.0244	0.0171	0.1838	-0.0415	0.1022	0.1962	0.0018	0.0124	0.2111	-0.0491	0.2092	7.3347	-55.7598	3.4275
5	4.5094	3.3492	-0.7775	4.8485	-0.7811	1.8351	-0.109	-0.1643	-0.6246	0.0647	0.0666	0.3987	0.5881	-0.2988	-0.0296	0.5121	-0.0513	0.1123	0.3354	-0.0306	0.6542	-12.2362	-83.9064	23.2037
6	0.0481	-0.006	0.0411	0.8559	0.8317	0.8579	0.12	0.405	-0.196	-0.4032	-0.1765	-0.4039	-0.0372	0.2747	-0.0992	0.5126	0.107	0.0978	0.4197	0.0328	0.2911	18.0119	-32.4742	-11.24
7	3.6825	5.1473	5.2	8.8528	5.9081	8.4591	0.2804	0.4827	-0.1043	0.2806	-0.5875	-0.0479	0.4159	-0.9246	0.2947	0.4454	-0.0117	0.0824	0.3434	0.0027	0.3867	17.7034	-27.3097	-4.6357
8	0.109	-0.0236	0.1719	1.0842	-0.885	0.9452	0.2725	0.4709	0.1008	-0.1381	-0.1259	-0.6338	0.1647	0.5184	0.0787	0.5796	0.0707	0.1733	0.4877	0.0262	0.432	21.159	-24.4695	-10.82
9	0.6326	0.1212	-0.0296	0.7283	0.0734	1.1976	0.2434	0.4536	0.2715	-0.5225	-0.2481	-0.2478	-0.4135	0.1548	-0.0058	0.7885	0.1184	0.1379	0.4829	0.1504	0.3179	11.4664	-16.4933	-14.3815
10	7.1898	0.4955	2.8204	2.9036	3.9836	6.1104	-0.0101	-0.1029	0.1041	0.1039	-0.0598	-0.1983	-0.0582	0.2704	0.077	0.6455	-0.0312	0.1345	0.3669	0.0642	0.4347	13.3857	-16.1873	-6.6732
11	0.4379	0.0611	-0.2242	0.1929	-0.4159	1.147	0.1367	0.352	0.1534	-0.6983	-0.0512	0.1431	-0.3111	-0.0531	0.0375	0.5368	0.0763	-0.0402	0.297	0.0699	0.238	3.182	-15.9322	-5.5941
12	6.113	-6.9341	4.2952	2.0002	-0.232	9.8866	0.3321	1.406	1.3084	-0.8843	-0.4267	-0.5635	-1.1794	0.2807	0.0383	0.3062	-0.0464	0.1323	0.1964	0.1127	0.2922	11.5521	-20.4885	-5.1658
13	3.0567	3.3294	2.3267	3.6265	2.5338	1.7751	0.6445	0.5794	-0.0496	-1.8828	-0.6539	0.0559	1.0611	-0.6128	0.0151	0.4268	0.0601	0.0982	0.2834	0.0193	0.2282	10.0019	-18.5149	-0.5343
14	1.068	0.0739	-0.1224	0.5696	0.1269	0.1385	0.1024	0.0754	0.0479	-0.1207	-0.0472	-0.0805	-0.1016	-0.0216	-0.0542	0.243	0.0069	-0.0038	0.2022	0.0034	0.1751	5.1871	-24.7779	7.005
15	7.497	1.9928	1.9992	1.999	1.9972	2.0006	0.0955	0.4256	0.5197	-0.3935	-0.3173	-0.4384	-0.5202	0.705	0.196	0.5019	-0.0675	-0.0303	0.3293	0.0693	0.3533	13.7053	-22.2913	3.3334
16	0.6769	-0.3245	-0.5453	0.9376	0.1567	0.7369	0.0689	0.1791	0.0419	-0.1835	-0.1038	-0.0133	-0.0291	-0.084	0.0396	0.2156	0.0081	-0.0085	0.2041	0.0024	0.1519	7.5424	-31.7614	3.7732
17	0.0008	0.0596	-0.0341	1.4874	-0.9184	0.7623	0.3348	0.34	-0.0037	-0.6053	-0.4053	-0.4408	-0.027	0.1951	0.0843	0.2755	0.0453	0.0665	0.2786	0.0298	0.2643	17.4835	-37.2141	-2.2985
18	1.3497	-0.3249	-0.0251	5.1718	3.0345	3.6596	-0.0449	0.4371	-0.5104	-0.0651	-0.1024	-0.1891	0.5309	0.3169	0.0516	0.3593	0.0776	0.0873	0.425	-0.0819	0.4194	24.777	-62.3078	-4.8259
19	9.6791	2.0021	2.0039	2.0012	1.9995	1.9976	-0.1997	0.0611	0.3285	0.0599	-0.1117	-0.0215	-0.0177	-0.0714	0.309	0.3731	-0.0619	0.1352	0.5623	-0.0049	0.2559	18.8305	-23.6627	1.3945
20	0.7769	-0.0575	-0.6177	0.0312	0.1364	1.1758	0.0667	0.3136	0.2771	-0.1103	0.0126	0.0412	-0.1814	-0.0419	-0.1015	0.4586	0.0713	0.0303	0.269	0.1079	0.3181	-8.9101	-4.9598	8.6863
21	0.9273	0.4904	-0.0563	0.366	-0.1777	1.2896	-0.0805	-0.0499	0.4907	-0.0983	0.0972	-0.0043	-0.6233	0.1706	-0.0182	0.567	0.1291	0.0069	0.2574	0.0501	0.3468	-17.2596	-0.655	13.0022
22	0.3057	0.4816	-0.8279	0.7245	-1.3306	3.0969	0.0086	0.1691	0.2373	-0.0911	0.1657	0.4506	-0.3609	-0.3232	-0.0127	0.3768	0.1439	-0.0339	0.3288	0.0746	0.3652	-29.4324	-7.4455	15.5188
23	1.3426	-0.4482	0.3098	1.3423	-0.3785	1.0389	-0.0096	0.0597	0.0529	-0.0274	0.0638	0.2997	-0.2051	-0.3011	-0.0378	0.2461	0.082	-0.0182	0.273	0.0275	0.2762	-27.414	-17.2658	19.9142
24	0.3972	-0.0971	-0.0116	0.1731	-0.0129	0.0505	0.0237	0.0064	0.1519	-0.1007	0.0405	0.1173	-0.2027	-0.1344	-0.0844	0.2592	0.0355	0.0026	0.2066	0.0226	0.1947	-13.4042	-16.4005	24.0421
25	1.2309	0.7949	-0.4203	1.2462	-0.1201	0.4135	-0.0127	0.0506	0.032	-0.0947	0.0288	0.0317	-0.0205	-0.0316	-0.0178	0.2195	0.0302	-0.0035	0.1855	0.0239	0.1474	-11.4345	-23.2077	18.6806
26	1.044	-0.9258	-0.2392	0.897	0.1071	0.1476	0.1657	0.1673	0.3068	-0.0886	0.0257	-0.0947	-0.1919	-0.0617	-0.1589	0.2959	0.0271	0.0334	0.2084	0.0218	0.2028	-2.6299	-11.3276	12.6851
27	0.3471	0.2587	0.4927	0.2661	0.5142	0.981	-0.007	0.373	0.1638	-0.5325	-0.159	-0.4462	-0.5828	0.4642	0.1064	0.6386	-0.0537	0.1172	0.4142	0.1036	0.4164	19.5431	-10.7784	-4.1889
28	0.2965	0.4569	-0.1299	1.0512	-0.7017	1.3892	0.0775	0.127	0.4452	0.0019	-0.1563	0.511	-0.1425	-0.2969	0.1027	0.1889	0.0404	-0.0084	0.3623	-0.0197	0.496	-38.1499	-26.9985	28.9429
29	1.3883	0.5027	0.3693	0.2037	0.0774	0.2089	-0.1372	-0.1344	0.3391	0.2513	-0.2886	0.1718	-0.427	-0.1667	0.0516	0.2598	0.0515	0.0223	0.4431	-0.0352	0.5403	-43.1296	-32.172	36.141
30	1.2712	1.4839	-1.736	1.7383	-2.0392	2.3763	0.1148	-0.2829	-0.2865	0.0136	0.0587	0.3538	-0.1025	-0.2859	-0.0885	0.1942	0.0548	-0.0551	0.4157	0.0004	0.4297	-50.29	-32.6482	30.7569
31	0.851	1.7463	-0.4438	3.6465	-1.0962	0.9432	0.132	0.1127	0.3751	0.0654	-0.3487	0.03	-0.1141	-0.1098	-0.0033	0.0467	0.0573	0.0394	0.4448	0.0525	0.4568	-43.2308	-40.37	28.6283
32	0.7893	-1.2424	0.6252	2.0872	-0.7593	0.9116	-0.1336	0.1605	0.1996	-0.0109	0.1669	0.5219	0.0752	-0.4023	-0.0103	0.0923	-0.043	-0.0618	0.4792	0.0802	0.422	-45.7704	-47.749	27.6265
33	2.4097	-0.1875	0.5638	0.4174	0.0516	0.1868	-0.1243	0.0947	-0.3478	-0.1054	0.1458	0.2251	0.0172	-0.1716	0.036	0.1701	-0.0392	-0.0312	0.3259	0.0023	0.3135	-37.8717	-51.255	26.7565
34	0.1279	0.0922	-0.1	0.3054	0.1073	0.7256	-0.0063	-0.0238	-0.0044	-0.0101	-0.0293	0.0514	-0.0767	-0.1445	0.0039	0.1472	0.0004	-0.0123	0.253	0.0014	0.22	-24.6025	-45.8721	29.561
35	1.08	-0.1119	-0.2019	1.3236	0.0399	0.2852	0.0287	0.1148	0.002	-0.0833	-0.036	0.0512	-0.1034	-0.1133	0.0105	0.138	0.0248	-0.0143	0.2312	0.0056	0.1785	-24.0965	-38.0877	27.7345
36	1.205	0.941	0.0413	1.9665	0.2922	0.0528	0.1695	-0.2442	0.3005	0.1699	-0.3458	0.7621	-0.1713	-0.2581	-0.0256	0.2234	-0.0064	0.0338	0.299	-0.0375	0.2769	-28.2801	-26.8379	31.4236
37	0.1886	0.0853	0.1356	0.0433	0.0135	0.755	0.0441	-0.0151	0.4279	-0.0821	-0.035	0.379	-0.6797	-0.4417	0.0361	0.511	0.1379	-0.0103	0.3035	-0.0506	0.4411	-21.9359	-0.8187	26.6547
38	0.4198	-0.6868	0.1435	1.2447	-0.1213	0.219	-0.2736	0.1198	-0.4949	0.0343	-0.039	0.3224	0.4096	-0.3792	-0.1106	0.2718	-0.2452	0.1922	0.3518	-0.1717	0.5991	-31.0406	-68.002	23.5471
39	1.0692	-0.5933	0.3663	1.2601	-0.4721	0.379	-0.3371	-0.2158	-0.2572	-0.0268	0.1312	0.0746	0.3406	-0.3611	0.0746	0.3916	-0.2217	0.1356	0.3741	-0.1252	0.603	-30.8493	-77.363	21.1026
40	0.7125	0.2755	-0.0889	0.1014	-0.053	0.1253	-0.159	0.3702	-0.5715	-0.0962	-0.1329	0.6229	0.3547	-0.5735	-0.1844	0.3987	-0.315	0.1066	0.2194	-0.4053	0.9257	-20.3692	-78.9188	9.7287
41	0.8357	0.0412	-0.0069	1.1074	0.5565	0.6986	-0.124	0.222	-0.3436	-0.1229	-0.0476	0.1253	0.3118	-0.2401	0.1318	0.2616	-0.0728	0.0427	0.2458	-0.0914	0.3378	-11.0895	-70.3654	13.3844
42	0.7529	-0.7592	-0.57	0.8032	0.8262	1.3334	-0.1416	0.135	-0.2006	0.0783	-0.0301	0.101	0.1653	-0.2502	0.1531	0.1708	-0.0396	0.01	0.2223	-0.0389	0.2723	-16.3244	-60.0138	22.3152
43	3.4341	-2.0923	-0.4469	2.4955	0.0957	1.3172	-0.0634	-0.232	0.1057	0.3192	0.1701	0.4738	-0.2138	-0.7059	-0.074	0.2707	-0.014	0.0488	0.5762	0.0453	0.3957	-42.3131	-46.4274	43.0132

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 19 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 20 through 65 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 66 through 102 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 103 through 198 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 199 through 217 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 1 through 18 ) and not (resid 6)
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 6)
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 19 through 41 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 42 through 79 ) and not (resid 60)
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 60)
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 80 through 114 ) and not (resid 110 or resid 86)
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 86 or resid 225)
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 110)
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 115 through 156 ) and not (resid 132)
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 132)
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 157 through 180 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 181 through 198 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 199 through 217 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 226 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 1 through 18 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 19 through 65 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 66 through 90 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 91 through 124 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 125 through 142 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 143 through 180 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 181 through 198 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 199 through 223 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 1 through 18 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 19 through 41 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 42 through 52 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 53 through 65 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 66 through 90 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 91 through 114 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 115 through 156 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 157 through 180 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 181 through 198 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 199 through 223 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 1 through 18 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 19 through 52 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 53 through 90 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 91 through 142 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 143 through 198 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 199 through 222 )

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