PDB-6yre: Transaldolase variant T30C/D211C from T. acidophilum

ID or keywords:

Entry

Database: PDB / ID: 6yre

Title

Transaldolase variant T30C/D211C from T. acidophilum

Components

Probable transaldolase

Keywords

TRANSFERASE / ALPHA-BETA BARREL / CONFORMATIONAL SELECTION / DOMAIN SWAPPING / TIM BARREL / SCHIFF BASE / Large-scale motions / Substrate binding / rate-determining product release

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 DSM 1728 (acidophilic)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.96 Å

Authors

Sautner, V. / Lietzow, T.H. / Tittmann, K.

Citation

Journal: To Be Published
Title: Large-scale motions underlie physical but not chemical steps in transaldolase mechanism: Substrate binding by conformational selection and rate-determining product release
Authors: Sautner, V. / Lietzow, T.H. / Klaus, M. / Funk, L.M. / Tittmann, K.

History

Deposition	Apr 20, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 12, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6yre.cif.gz	454.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6yre.ent.gz	376.9 KB	Display	PDB format
PDBx/mmJSON format	6yre.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6yre_validation.pdf.gz	482.3 KB	Display	wwPDB validaton report
Full document	6yre_full_validation.pdf.gz	491.1 KB	Display
Data in XML	6yre_validation.xml.gz	43.9 KB	Display
Data in CIF	6yre_validation.cif.gz	61.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yr/6yre ftp://data.pdbj.org/pub/pdb/validation_reports/yr/6yre	HTTPS FTP

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Related structure data

Related structure data	6yr3C 6yrhC 6yrmC 6yrtC 6ys0C 3s0cS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6yrh-1 6yrm-1 6ys0-1 3s1w-1 3s1v-1 6yrt-1 3s0c-1 4xz9-1 3s1u-1 5zol-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

123 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 author&software
Evidence: equilibrium centrifugation
247 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	147.790, 171.440, 100.450
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

Components on special symmetry positions

ID	Model	Components
1	1	C-302- GOL
2	1	C-303- ACT
3	1	C-303- ACT

#1: Protein	Probable transaldolase Mass: 24484.639 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermoplasma acidophilum DSM 1728 (acidophilic) Gene: tal, Ta0616 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9HKI3, transaldolase
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 460 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.6 Å³/Da / Density % sol: 52.67 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 188 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 / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, EMBL c/o DESY

/ Beamline: P13 (MX1) / Wavelength: 0.85 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Nov 8, 2015

Radiation

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

Radiation wavelength

Wavelength: 0.85 Å / Relative weight: 1

Reflection

Resolution: 1.96→48.892 Å / Num. obs: 91427 / % possible obs: 100 % / Redundancy: 8.077 % / B_iso Wilson estimate: 41.23 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.117 / R_rim(I) all: 0.125 / Χ²: 0.979 / Net I/σ(I): 9.73 / Num. measured all: 738420 / Scaling rejects: 47

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
1.96-2.06	8.501	2.4	1.03	12565	0.546	2.551	100
2.06-2.1	8.43	1.769	1.44	4402	0.688	1.882	100
2.1-2.2	8.25	1.257	2.06	9553	0.805	1.339	100
2.2-2.25	8.049	0.964	2.77	4191	0.884	1.029	100
2.25-2.35	7.562	0.731	3.43	7340	0.93	0.784	100
2.35-2.45	8.269	0.557	4.73	6220	0.959	0.594	100
2.45-2.5	8.431	0.455	5.72	2709	0.969	0.484	100
2.5-5	7.978	0.094	15.23	38668	0.998	0.1	100
5-10	7.623	0.049	30.39	5009	0.999	0.053	100
10-20	7.577	0.038	38.03	669	0.999	0.041	99.9
20-50	4.188	0.046	26.98	101	0.999	0.052	98.1

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHENIX	1.13_2998	refinement
PDB_EXTRACT	3.25	data extraction
XDS		data reduction
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3S0C

3s0c

Resolution: 1.96→48.892 Å / SU ML: 0.27 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 25.93

	R_factor	Num. reflection	% reflection
R_free	0.2143	4572	5 %
R_work	0.1826	-	-
obs	0.1842	91391	99.94 %

Solvent computation

Shrinkage radii: 1.1 Å / VDW probe radii: 1.3 Å

Displacement parameters

B_iso max: 189.85 Å² / B_iso mean: 55.9609 Å² / B_iso min: 27.17 Å²

Refinement step

Cycle: final / Resolution: 1.96→48.892 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8412	0	56	460	8928
B_iso mean	-	-	54.41	51.69	-
Num. residues	-	-	-	-	1093

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / % reflection obs: 100 %

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work
1.96-1.9823	0.4126	152	0.3812	2887
1.9823-2.0056	0.4122	150	0.3514	2832
2.0056-2.03	0.357	151	0.3361	2877
2.03-2.0557	0.3425	152	0.3142	2877
2.0557-2.0828	0.3141	149	0.2906	2843
2.0828-2.1113	0.3134	151	0.2973	2861
2.1113-2.1415	0.3049	152	0.2695	2896
2.1415-2.1734	0.2805	151	0.2491	2866
2.1734-2.2074	0.2702	151	0.2461	2857
2.2074-2.2436	0.2586	150	0.236	2864
2.2436-2.2823	0.3086	153	0.2228	2891
2.2823-2.3238	0.2735	150	0.214	2860
2.3238-2.3685	0.2871	152	0.2063	2882
2.3685-2.4168	0.2507	152	0.1981	2888
2.4168-2.4694	0.2468	151	0.1941	2868
2.4694-2.5268	0.2335	152	0.1904	2894
2.5268-2.59	0.2309	152	0.1849	2876
2.59-2.66	0.2391	151	0.1874	2884
2.66-2.7383	0.2309	152	0.193	2879
2.7383-2.8267	0.2414	152	0.1902	2889
2.8267-2.9277	0.2085	152	0.1779	2887
2.9277-3.0449	0.2163	154	0.1801	2912
3.0449-3.1834	0.2068	151	0.1801	2882
3.1834-3.3512	0.2536	154	0.1787	2927
3.3512-3.5611	0.2195	153	0.1761	2898
3.5611-3.836	0.1802	153	0.1627	2920
3.836-4.2218	0.1819	155	0.1517	2934
4.2218-4.8323	0.171	154	0.1362	2936
4.8323-6.0863	0.2022	157	0.1742	2978

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	3.8556	-1.6265	0.4325	8.6844	2.6126	1.0992	-0.2723	0.7413	-0.9113	-0.1066	-0.0965	-0.0022	1.5211	-0.434	0.1724	1.1055	-0.0981	0.1787	0.4481	-0.13	0.5738	4.4494	-72.4205	-1.0013
2	4.2037	-0.4019	1.2319	3.4823	2.0468	4.7827	0.1057	0.2349	-1.4525	-0.1028	-0.2146	-0.4006	1.5669	-0.0445	0.1963	1.0096	0.0111	0.1396	0.4734	-0.1054	0.7334	12.0337	-72.6644	-4.4594
3	4.7402	-0.6077	3.857	5.4205	2.9	5.8257	0.1243	1.0889	-1.386	-0.9421	-0.2761	-0.4897	0.9333	0.082	-0.3536	1.38	-0.2316	0.3279	0.7729	-0.3515	0.8473	9.4295	-73.9587	-13.1037
4	3.5512	1.5539	-0.123	4.7343	-0.0929	3.184	-0.2841	0.7929	-0.6117	-0.7117	0.0789	-0.1709	0.685	-0.2908	0.2274	0.6719	-0.0174	0.1115	0.6231	-0.1813	0.4279	12.0325	-59.6713	-14.6369
5	3.4879	0.9823	4.5506	9.6728	2.5055	6.3304	-0.5878	1.3866	-0.0436	-1.4203	0.396	-0.6195	-0.4673	0.1837	0.1446	0.5828	-0.0458	0.1198	0.5768	-0.0322	0.3703	12.8661	-48.9609	-14.7239
6	3.0717	0.0716	-0.6386	5.5401	0.0896	3.0074	0.0225	0.4712	-0.1814	-0.2792	-0.0746	0.1909	0.1796	-0.3252	0.0539	0.3657	-0.026	0.0212	0.3732	-0.0661	0.2437	9.5579	-51.5969	-5.1695
7	5.111	-2.8996	1.3674	2.7498	-1.9706	2.1557	-0.0122	0.297	-0.3299	0.1366	-0.0616	0.1318	0.1594	0.1311	0.071	0.3887	-0.0455	0.0284	0.3267	-0.0516	0.3076	9.8979	-51.1176	8.5724
8	0.993	0.2303	-0.5547	1.8006	-2.1858	3.6128	0.0218	0.1734	-0.2874	-0.0205	-0.0485	-0.0865	0.1723	0.1099	0.0647	0.4263	-0.0523	0.0159	0.3222	-0.0873	0.3393	4.3739	-56.1138	6.2405
9	1.6114	0.538	-1.6608	0.3816	-1.4282	5.3646	-0.3889	-0.1041	-0.6471	-0.5626	0.2507	0.0022	1.498	0.0718	0.2175	0.6729	-0.0668	0.1173	0.3971	-0.0943	0.4984	3.3181	-68.545	8.1236
10	8.1378	3.667	-2.1026	3.2197	-2.8872	2.8895	-0.0266	0.263	-1.3593	0.5006	0.2422	0.5854	0.8363	-1.0047	-0.1571	1.0784	-0.1679	0.1172	0.5423	-0.0431	1.0204	-12.0702	-84.3919	22.7652
11	5.8466	-0.3757	-2.0434	5.397	0.2096	6.6156	0.2656	0.3016	-0.1606	-0.5023	-0.3268	-0.5985	0.1863	0.6035	0.0829	0.4939	0.0706	0.0625	0.4566	0.0813	0.3666	17.7357	-32.3079	-10.6869
12	2.1247	-1.613	1.5573	4.1733	0.4314	3.394	0.2032	0.391	0.2839	-0.6459	-0.3488	-1.0251	-0.0638	0.5343	0.162	0.672	0.062	0.2211	0.6257	0.0629	0.5381	20.9605	-24.5909	-10.7726
13	4.9378	0.6681	-0.4931	0.9821	-0.7213	3.2382	-0.0086	0.6936	0.7645	-1.3524	-0.3189	-0.7689	-0.7402	0.4441	-0.0275	0.9283	0.1281	0.2602	0.7191	0.181	0.5044	17.7552	-22.0029	-18.834
14	2.4637	-1.1263	-0.2519	2.0324	-0.896	2.0292	0.551	0.6139	0.4467	-1.0414	-0.307	0.0539	-1.1282	-0.2898	-0.1688	0.868	0.1013	0.0761	0.5343	0.1347	0.4536	5.6829	-14.2341	-9.5576
15	2.9431	-0.1265	-2.1023	3.3045	1.4263	2.3061	0.2525	0.2543	-0.0462	-0.3361	-0.0925	0.2073	-0.318	-0.3509	-0.1467	0.4826	0.0535	0.0193	0.3266	0.041	0.29	3.4998	-20.1634	0.3516
16	2.2126	-0.5728	-0.1469	1.1433	0.2859	0.5007	0.1158	0.1265	0.149	-0.1069	-0.0514	-0.0626	-0.1375	0.0652	-0.0564	0.4355	-0.0117	0.0091	0.3363	0.0168	0.3007	7.4945	-29.5164	7.3066
17	0.1251	0.3991	0.1429	7.5425	-2.9658	4.6411	0.4751	0.5202	-0.1795	-0.9064	-0.6308	-0.9313	-0.0044	0.4404	0.1872	0.4044	0.0319	0.0432	0.5045	-0.0216	0.3595	17.4094	-37.2797	-2.1036
18	7.0983	-1.5973	-1.335	7.0182	4.6557	3.1459	0.0157	0.2225	-1.066	-0.1797	0.1932	-0.4815	0.0442	0.4072	-0.0626	0.5506	0.0219	0.0668	0.5254	-0.0465	0.6546	24.9325	-62.1727	-4.8988
19	5.4001	1.2002	-0.0503	4.9877	-0.1585	3.7495	-0.1548	0.4446	0.7168	-0.2933	0.1874	-0.4873	-0.5492	0.1759	-0.038	0.7455	0.1227	0.0588	0.3968	0.1199	0.4925	-8.7667	-4.956	8.7673
20	5.1556	-0.3221	1.0654	4.6203	-0.5783	6.1826	-0.4747	-0.0651	0.9754	0.582	0.1077	0.294	-0.8869	0.7376	0.2971	0.7733	0.0456	-0.0465	0.4554	0.0947	0.5831	-12.9503	0.1014	14.0776
21	1.4387	0.7612	0.5584	3.0484	0.0132	0.2349	0.1188	0.279	0.4914	-0.0972	0.1182	0.1462	-0.9687	-0.5337	-0.252	0.8435	0.1955	0.043	0.3704	0.1258	0.5266	-21.3688	-1.1559	12.163
22	1.3444	1.5229	-1.6186	3.4534	-1.8948	6.1142	0.544	-0.1743	0.2199	0.5251	-0.0582	1.4611	-0.8383	-0.4706	-0.4089	0.7717	0.3814	0.0454	0.6044	0.1382	0.7217	-32.756	-5.3521	15.3114
23	1.1996	1.5144	-2.6562	3.4946	-2.763	9.7899	-0.0005	0.3642	-0.0671	-0.044	0.0666	0.5274	-0.5693	-0.5813	-0.1362	0.5743	0.1766	0.0195	0.4875	0.1055	0.4692	-24.6071	-9.9631	15.1773
24	2.5184	-0.1628	-0.1391	4.1089	-1.2961	4.3761	0.0769	0.1413	0.2345	0.0246	0.1346	0.3559	-0.3212	-0.5705	-0.1959	0.3471	0.1228	0.0366	0.4005	0.0703	0.3568	-25.9329	-17.063	19.7685
25	2.4464	2.5896	1.138	3.5261	2.2166	2.6931	0.0423	0.196	0.0412	0.0723	0.1265	-0.1788	-0.1897	0.2325	-0.1068	0.4751	0.0488	0.0247	0.3643	0.039	0.341	-11.3211	-22.8301	24.3921
26	1.6464	1.1825	-0.4676	1.963	-0.1407	0.9439	-0.0078	0.1738	0.2078	0.1351	0.0887	0.2026	-0.15	-0.1329	-0.0593	0.4627	0.0465	0.0152	0.3277	0.0423	0.3122	-10.0837	-20.6517	17.1414
27	4.4271	-1.1762	-0.4858	4.7928	1.0704	0.2898	0.1066	0.3736	0.6905	0.1097	0.2269	-0.3814	-0.3966	-0.0238	-0.3174	0.5599	0.0765	0.0653	0.3961	0.079	0.3537	-2.5099	-11.7648	12.46
28	5.4313	0.259	-1.3393	3.7776	0.6761	5.9182	0.0988	0.7227	0.242	-0.8443	0.3174	-0.6833	-1.16	0.508	-0.4041	0.8246	-0.1588	0.1391	0.5049	0.0397	0.6414	19.2647	-10.8015	-3.8705
29	6.2511	0.7255	-1.4114	5.3139	0.1082	4.3929	-0.1416	0.6762	0.9959	-0.0714	-0.2983	1.0306	-0.7839	-1.063	0.3719	0.481	0.1379	-0.1146	0.667	-0.0039	0.757	-37.7743	-26.7948	30.8939
30	4.2461	1.0055	1.7048	7.3336	-1.4034	3.1381	0.0478	-1.205	0.5677	1.1169	-0.5221	0.5086	-0.2659	-0.0821	0.2161	0.4243	0.0366	0.0275	0.7046	-0.1348	0.6157	-42.9649	-33.1474	37.2218
31	2.3385	-3.5991	1.3642	8.5937	-0.573	8.16	0.0166	-2.1092	0.746	0.7509	0.2624	1.3872	-0.5825	-1.2914	-0.2966	0.3374	0.1718	-0.068	0.8398	-0.0573	0.7058	-49.9731	-32.8622	31.987
32	2.2636	-0.4145	0.7616	8.2023	-3.0713	4.5435	0.1736	-0.205	0.205	-0.0047	-0.3345	0.3385	0.265	-0.5488	0.0703	0.2021	0.0332	-0.0084	0.8325	-0.0204	0.4992	-43.3457	-41.9247	30.1387
33	3.2345	-2.7824	1.6734	9.3707	-0.6523	2.9792	-0.1052	-0.957	-0.0973	-0.2502	0.3041	1.4002	0.0347	-0.9653	-0.1619	0.3139	-0.1166	-0.0481	0.8218	0.0159	0.5776	-48.9682	-49.6268	27.743
34	4.6088	-4.393	2.778	6.5612	-3.5149	3.8034	0.0729	0.1814	-0.0189	-0.0459	-0.238	0.5326	0.1072	-0.1194	0.1316	0.336	-0.0642	-0.0692	0.6148	0.0388	0.482	-40.8797	-44.7448	27.7303
35	4.6862	-0.0752	0.8709	3.1355	0.1275	2.244	-0.0303	0.4857	-0.3997	-0.2998	0.0831	0.3921	0.2786	-0.3523	-0.0783	0.3036	-0.0852	-0.0389	0.4689	0.0099	0.4176	-38.0391	-51.5126	26.6454
36	1.1009	-0.3895	-0.696	0.9977	-0.071	2.0842	-0.0641	-0.079	-0.0452	0.0582	0.0115	0.0526	-0.0709	-0.2933	-0.0186	0.2912	-0.0284	-0.0051	0.3819	0.0116	0.3329	-23.9837	-45.778	29.9222
37	1.3239	0.9658	-0.5745	3.5192	1.0217	2.3162	0.1124	0.0329	0.1869	-0.0035	-0.1629	0.3195	-0.3231	-0.1893	0.0923	0.3184	0.049	-0.0291	0.3777	0.0264	0.3438	-25.8387	-33.1613	29.6457
38	2.6615	0.2815	-0.0092	2.645	-3.4279	4.8345	0.2152	0.1404	0.7824	-0.3196	-0.2285	0.135	-1.1117	-0.2482	-0.0487	0.8627	0.1872	0.0425	0.4403	-0.0249	0.6071	-20.4832	-1.6291	28.5687
39	3.5005	2.1524	1.0301	2.9751	0.2512	2.2137	-0.1732	-0.4196	-0.6147	0.0224	-0.3432	0.1651	1.1384	-0.9487	0.3277	0.8473	-0.3323	0.2156	0.7243	-0.2315	0.9074	-28.0099	-73.6106	24.9468
40	1.4312	0.9691	0.5155	1.9225	-0.0532	0.5308	0.1537	-0.0543	-0.4451	-0.0728	0.1777	0.4213	0.285	-0.1266	0.4265	0.7415	-1.0594	0.4797	1.2112	-0.9691	1.5645	-32.048	-80.488	18.4984
41	2.4714	1.2498	0.3751	4.5182	-2.1915	1.8481	-0.2192	0.2158	-0.6079	-1.025	-0.1467	-0.0923	0.8409	-0.0149	-0.2022	0.9199	-0.4356	0.1758	0.5029	-0.3355	1.0008	-21.4544	-77.4701	14.2391
42	1.6828	1.6179	1.3194	2.6815	0.7518	1.415	-0.15	1	-0.6609	-0.5321	-0.2651	0.8289	0.7201	-0.5891	0.3133	0.9203	-0.318	0.1162	0.6936	-0.3611	1.037	-20.0192	-79.3768	8.3558
43	1.8259	-0.9207	2.5418	6.5765	-0.3468	7.1722	0.5365	1.2724	-1.3628	-0.8245	-0.4646	-0.4762	0.1283	0.177	-0.0704	0.8381	-0.157	0.102	0.655	-0.2867	0.7003	-12.0118	-75.8441	3.9034
44	2.1823	-1.1462	-1.5789	4.3794	-1.063	2.0379	-0.2596	0.454	-0.1773	-0.2577	-0.0644	0.3497	0.2111	-0.5193	0.2049	0.4184	-0.1005	0.0376	0.441	-0.1503	0.4799	-12.4691	-69.1199	11.6092
45	0.9986	-0.7755	0.1848	3.8755	-2.8934	6.7292	-0.1586	-0.0635	-0.2007	0.3422	0.0759	0.2728	0.1405	-0.1683	0.154	0.3936	-0.0118	0.0295	0.34	-0.0471	0.4692	-7.3937	-61.2355	21.6628
46	2.5383	-0.6799	-3.0461	1.4817	1.3307	5.3374	-0.3437	0.3774	-0.5631	0.1504	-0.0663	0.1097	0.4663	-0.7239	0.3825	0.3646	-0.0925	0.0054	0.405	-0.0524	0.417	-19.4024	-60.9195	24.9578
47	3.4754	-3.4781	-0.0855	3.5627	0.1241	8.435	-0.1761	-0.5291	-0.0834	0.4272	0.1123	0.6534	-0.7542	-0.9503	0.0104	0.5684	0.0008	0.0687	0.6752	0.0259	0.5315	-40.1952	-46.5033	44.1427

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 18 )	A	1 - 18
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 19 through 41 )	A	19 - 41
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 42 through 52 )	A	42 - 52
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 53 through 90 )	A	53 - 90
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 91 through 102 )	A	91 - 102
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 103 through 132 )	A	103 - 132
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 133 through 156 )	A	133 - 156
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 157 through 180 )	A	157 - 180
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 181 through 198 )	A	181 - 198
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 199 through 218 )	A	199 - 218
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 1 through 18 )	B	1 - 18
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 19 through 41 )	B	19 - 41
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 42 through 52 )	B	42 - 52
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 53 through 103 )	B	53 - 103
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 104 through 132 )	B	104 - 132
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 133 through 180 )	B	133 - 180
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 181 through 198 )	B	181 - 198
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 199 through 217 )	B	199 - 217
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 1 through 18 )	C	1 - 18
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 19 through 41 )	C	19 - 41
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 42 through 65 )	C	42 - 65
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 66 through 79 )	C	66 - 79
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 80 through 90 )	C	80 - 90
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 91 through 132 )	C	91 - 132
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 133 through 156 )	C	133 - 156
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 157 through 180 )	C	157 - 180
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 181 through 198 )	C	181 - 198
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 199 through 223 )	C	199 - 223
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 1 through 19 )	D	1 - 19
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 20 through 41 )	D	20 - 41
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 42 through 52 )	D	42 - 52
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 53 through 65 )	D	53 - 65
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 66 through 79 )	D	66 - 79
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 80 through 90 )	D	80 - 90
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 91 through 114 )	D	91 - 114
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 115 through 156 )	D	115 - 156
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 157 through 198 )	D	157 - 198
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 199 through 218 )	D	199 - 218
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 1 through 41 )	E	1 - 41
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 42 through 52 )	E	42 - 52
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 53 through 65 )	E	53 - 65
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 66 through 90 )	E	66 - 90
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 91 through 102 )	E	91 - 102
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 103 through 132 )	E	103 - 132
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 133 through 156 )	E	133 - 156
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 157 through 198 )	E	157 - 198
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 199 through 217 )	E	199 - 217

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