PDB-6yr3: 1.48 Angstrom Resolution Crystal Structure of Transaldolase from ...

ID or keywords:

Entry

Database: PDB / ID: 6yr3

Title

1.48 Angstrom Resolution Crystal Structure of Transaldolase from Thermoplasma acidophilum in complex with D-fructose 6-phosphate Schiff-base intermediate

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 (acidophilic)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.48 Å

Authors

Sautner, V. / 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 19, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 28, 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	6yr3.cif.gz	489.9 KB	Display	PDBx/mmCIF format
PDB format	pdb6yr3.ent.gz	406.7 KB	Display	PDB format
PDBx/mmJSON format	6yr3.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6yr3_validation.pdf.gz	3.3 MB	Display	wwPDB validaton report
Full document	6yr3_full_validation.pdf.gz	3.3 MB	Display
Data in XML	6yr3_validation.xml.gz	53 KB	Display
Data in CIF	6yr3_validation.cif.gz	76.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yr/6yr3 ftp://data.pdbj.org/pub/pdb/validation_reports/yr/6yr3	HTTPS FTP

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Related structure data

Related structure data	6yreC 6yrhC 6yrmC 6yrtC 6ys0C 3s0cS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3s1x-1 3s0c-1 3s1v-1 4xz9-1 3s1w-1 3s1u-1 5zol-d 4rxf-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

125 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
249 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	148.510, 172.200, 100.580
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
4	1	A-507- HOH
5	1	C-566- HOH
6	1	E-585- HOH

#1: Protein	Probable transaldolase Mass: 24494.545 Da / Num. of mol.: 5 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) Gene: tal, Ta0616 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9HKI3, transaldolase
#2: Chemical	ChemComp-F6R / FRUCTOSE -6-PHOSPHATE Mass: 260.136 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₆H₁₃O₉P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₃O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 955 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 2.63 Å³/Da / Density % sol: 53.15 %
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: 0.82661 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 4, 2013

Radiation

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

Radiation wavelength

Wavelength: 0.82661 Å / Relative weight: 1

Reflection

Resolution: 1.48→32.288 Å / Num. obs: 208603 / % possible obs: 98 % / Redundancy: 3.229 % / B_iso Wilson estimate: 24.09 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.043 / R_rim(I) all: 0.052 / Χ²: 1.096 / Net I/σ(I): 11.46 / Num. measured all: 673583 / Scaling rejects: 22

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
1.48-1.58	3.056	0.662	1.85	37430	0.639	0.804	99.5
1.58-1.68	3.369	0.369	3.53	29095	0.838	0.443	99.6
1.68-1.81	3.266	0.205	5.7	28816	0.935	0.248	99.3
1.81-2	3.401	0.115	9.55	29272	0.979	0.138	99.1
2-3	3.207	0.049	17.65	58805	0.996	0.059	96.1
3-3.5	3.171	0.037	26.39	9327	0.996	0.044	97
3.5-4	3.023	0.035	28	5067	0.996	0.042	93.1
4-4.5	3.082	0.033	30.3	3112	0.996	0.04	95
4.5-14	3.183	0.03	33.06	7416	0.998	0.035	96.6
14-17	3.233	0.023	37.82	120	0.999	0.027	93.8
17-50	2.93	0.025	31.96	143	0.999	0.031	85.6

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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: 1.48→32.288 Å / SU ML: 0.17 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 19.5

	R_factor	Num. reflection	% reflection
R_free	0.1862	10502	5.04 %
R_work	0.1601	-	-
obs	0.1614	208550	97.98 %

Solvent computation

Shrinkage radii: 1.3 Å / VDW probe radii: 1.4 Å

Displacement parameters

B_iso max: 96.87 Å² / B_iso mean: 34.4768 Å² / B_iso min: 16.67 Å²

Refinement step

Cycle: final / Resolution: 1.48→32.288 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8595	0	139	961	9695
B_iso mean	-	-	31.67	43.22	-
Num. residues	-	-	-	-	1115

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
1.48-1.4968	0.3213	380	0.3153	6507	98
1.4968-1.5144	0.307	385	0.2891	6646	100
1.5144-1.5329	0.2806	358	0.2684	6686	100
1.5329-1.5523	0.2759	348	0.2629	6649	100
1.5523-1.5727	0.2737	356	0.2527	6681	100
1.5727-1.5943	0.2995	349	0.2494	6686	100
1.5943-1.617	0.2755	349	0.2299	6649	100
1.617-1.6412	0.237	350	0.2171	6631	100
1.6412-1.6668	0.241	353	0.2058	6703	100
1.6668-1.6942	0.2337	351	0.1972	6659	99
1.6942-1.7234	0.215	349	0.1912	6620	98
1.7234-1.7547	0.2162	345	0.1812	6631	100
1.7547-1.7884	0.2073	356	0.1793	6712	100
1.7884-1.8249	0.2064	353	0.1726	6709	100
1.8249-1.8646	0.2067	351	0.1716	6701	100
1.8646-1.908	0.2245	349	0.1677	6641	99
1.908-1.9557	0.1885	352	0.1733	6632	99
1.9557-2.0086	0.1932	348	0.1622	6629	99
2.0086-2.0677	0.183	342	0.1594	6502	97
2.0677-2.1344	0.1901	341	0.1563	6504	97
2.1344-2.2107	0.1698	344	0.1483	6500	97
2.2107-2.2992	0.1718	347	0.1475	6571	97
2.2992-2.4038	0.1861	344	0.1588	6560	97
2.4038-2.5304	0.1943	341	0.1562	6489	96
2.5304-2.6889	0.1799	332	0.1538	6304	94
2.6889-2.8964	0.1839	336	0.1564	6374	94
2.8964-3.1876	0.2	348	0.1587	6612	97
3.1876-3.6484	0.1758	347	0.1545	6605	97
3.6484-4.5944	0.1545	339	0.1336	6438	94

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	1.531	-0.4092	-0.5851	1.8363	0.7352	1.0058	-0.1276	0.1748	-0.4467	-0.0164	0.0699	0.143	0.6115	-0.1835	-0.0041	0.4744	-0.0444	0.0395	0.2787	-0.0871	0.3485	4.5922	-73.4246	-0.6567
2	1.2343	-0.007	-0.3853	0.3613	0.4031	1.8766	-0.132	0.1762	-0.7518	-0.1485	0.0623	-0.1491	0.7599	0.0977	0.0256	0.5278	0.0178	0.0757	0.3797	-0.1635	0.4286	12.006	-73.357	-8.3168
3	1.2219	0.3028	-0.1111	1.5095	-0.2213	1.3851	-0.0454	0.4484	-0.2044	-0.3342	0.0436	-0.0832	0.1841	0.1148	0.0165	0.37	0.0022	0.0398	0.4495	-0.0977	0.268	12.4273	-60.1918	-14.1518
4	3.5014	0.2732	1.504	2.4357	0.3074	3.8797	0.1039	0.1757	0.3052	-0.2621	0.068	-0.1509	-0.4338	-0.0377	-0.1179	0.3534	0.0257	0.0665	0.4476	0.0041	0.2326	13.014	-49.1159	-14.8261
5	0.717	0.2753	-0.2341	1.1847	0.4013	0.9031	0.0505	0.23	-0.0777	-0.1825	0.0135	0.0123	0.0906	-0.0501	-0.0292	0.2344	-0.0042	0.0024	0.2978	-0.0296	0.2002	9.7299	-51.8653	-5.0811
6	1.5102	-0.9054	0.5153	0.9175	-0.5237	0.5458	-0.015	-0.0429	-0.0736	0.0236	0.0343	-0.0056	-0.0428	0.1113	-0.0213	0.2041	-0.0184	0.0012	0.2526	-0.0158	0.2181	10.2525	-51.2494	8.7883
7	0.2577	0.2328	-0.3326	1.1654	-0.2616	0.6605	-0.0118	0.0271	-0.0559	-0.0458	0.0179	0.0758	0.013	-0.0663	-0.0111	0.178	-0.0065	-0.006	0.2224	-0.0292	0.2092	4.4217	-56.3032	6.2691
8	0.7787	0.0726	-0.7917	0.0689	0.0894	1.2189	-0.081	-0.0113	-0.3484	-0.2051	0.0771	-0.0216	0.4034	0.0639	-0.0251	0.2666	0.0049	-0.0081	0.2195	-0.0328	0.301	3.7811	-69.1681	8.4687
9	3.0576	1.3839	0.3608	1.5575	-0.083	0.6725	0.0411	-0.0893	-0.7636	0.048	-0.0275	0.2437	0.49	-0.1961	0.0056	0.4062	-0.0744	-0.0333	0.2931	0.0069	0.5781	-14.032	-85.3977	21.5791
10	1.0259	0.0342	-1.1779	0.6352	0.0755	1.8727	0.0556	0.1695	-0.1775	-0.1454	-0.0664	-0.1431	0.0758	0.3153	-0.0235	0.3232	-0.0125	0.0808	0.4382	0.0185	0.2843	18.4485	-33.2138	-11.1524
11	1.1858	0.7445	-0.1439	1.6188	-0.203	0.6979	0.1377	0.2493	0.1024	-0.1869	-0.0786	-0.4757	-0.1934	0.5683	-0.0489	0.36	-0.0688	0.1028	0.4901	0.0644	0.3248	21.2744	-23.354	-10.5157
12	2.3753	1.6257	0.2206	3.2285	-0.7088	1.1771	0.0513	0.4317	0.1161	-0.3849	-0.1577	-0.2634	-0.2075	0.4004	0.0054	0.4135	-0.0115	0.1185	0.6274	0.1248	0.2933	18.0009	-21.9845	-18.9776
13	1.606	-0.3872	0.1319	1.8953	0.4013	1.3431	0.1329	0.4724	0.3487	-0.2329	-0.1387	0.0361	-0.5564	0.0861	-0.0271	0.4682	-0.0222	0.0646	0.3843	0.113	0.2725	8.29	-15.3689	-10.7242
14	3.4364	0.0516	0.6854	3.65	0.115	4.5034	0.3431	0.041	0.3663	0.2055	-0.1189	0.3447	-0.5272	-0.2439	-0.1138	0.5102	0.0514	0.0658	0.2943	0.1121	0.4171	-0.2006	-11.631	-5.0313
15	0.5774	0.0025	-0.515	0.9975	0.1208	1.1644	0.0344	0.1818	0.1546	-0.1677	-0.0325	0.0465	-0.2412	-0.0474	-0.006	0.3322	0.0054	0.0288	0.2451	0.0488	0.2332	3.3999	-20.044	-0.2584
16	2.0092	0.4079	0.2047	0.3706	-0.0066	0.251	0.1134	-0.0436	-0.0151	0.1272	-0.0443	-0.0618	-0.1305	0.0745	-0.06	0.2967	-0.0232	0.0089	0.2198	0.0054	0.2143	7.7911	-27.5338	10.412
17	0.5997	-0.4023	-0.4219	0.7765	0.1354	0.5749	0.0309	0.0792	0.0763	-0.0317	-0.0356	-0.0435	-0.1093	0.0344	0.0017	0.2545	-0.0203	0.0073	0.2219	-0	0.2089	7.0152	-31.7081	3.8963
18	0.1345	0.2732	-0.046	1.1237	-0.6797	0.5643	0.1628	0.2959	-0.0608	-0.2148	-0.1646	-0.2093	0.0144	0.1769	-0.009	0.2544	0.0089	0.0351	0.3447	0.001	0.2466	17.5218	-37.4908	-2.0139
19	0.4653	-0.0507	-0.0897	2.3961	1.6614	2.2021	-0.1236	0.4602	-0.2339	-0.3448	0.1409	-0.4752	0.2102	0.3707	0.0746	0.3609	0.0222	0.0883	0.4892	-0.0977	0.3649	24.3345	-63.4771	-7.4243
20	0.6826	-0.0174	0.1094	3.5921	-0.4348	0.2413	-0.0289	0.2503	0.381	-0.2483	0.0075	-0.2834	-0.3139	0.1179	0.0399	0.5767	0.0293	0.0472	0.2464	0.1191	0.4248	-8.1105	-4.535	8.1701
21	0.5025	-0.1364	0.2867	1.0621	-0.0245	0.2911	-0.0663	0.1245	0.5832	-0.0629	-0.0659	-0.1077	-0.8398	0.1972	0.0995	0.7365	0.0789	-0.0096	0.2424	0.0489	0.47	-13.6825	0.7987	15.177
22	0.3907	0.0065	0.0591	0.9107	-0.063	0.4685	-0.1558	-0.0215	0.4472	-0.2637	0.0165	0.0483	-0.6186	-0.0937	-0.3245	0.8814	0.2748	-0.0344	0.0579	0.1128	0.4014	-21.2149	-1.4092	11.7578
23	0.9749	0.1653	-0.7684	0.3229	-0.3085	1.298	-0.0562	-0.017	0.1466	-0.2185	-0.0189	0.3626	-0.4198	-0.3044	0.0872	0.532	0.2242	-0.0594	0.3428	-0.0036	0.4083	-29.8039	-7.0928	15.9035
24	1.2045	-0.5729	0.1742	1.2441	-0.4192	0.6468	0.0041	0.1057	0.0537	-0.0186	-0.0104	0.3172	-0.2551	-0.4136	0.0224	0.3523	0.15	0.0126	0.3073	0.0139	0.3159	-27.9298	-16.8612	20.3794
25	0.8822	0.0517	0.5821	0.1826	0.0282	0.6986	-0.027	-0.0286	0.1261	-0.0292	0.0129	0.0445	-0.1957	-0.0696	-0.0261	0.3633	0.0594	0.0231	0.2256	0.0078	0.2546	-12.1823	-17.0217	24.9886
26	0.9887	0.5274	-0.3499	0.9562	-0.2084	0.2691	-0.0056	0.0012	0.0606	-0.0569	0.0087	-0.0118	-0.1606	-0.0322	-0.0031	0.3016	0.046	0.0262	0.1954	0.016	0.2223	-11.2491	-23.447	19.0306
27	0.9188	-0.7843	-0.2905	0.6726	0.2143	0.1639	0.0531	0.2129	0.5253	-0.0085	0.049	-0.1081	-0.3852	0.0649	-0.0853	0.4329	0.0046	0.0147	0.2297	0.0455	0.3125	-2.4003	-11.8792	12.4735
28	0.6188	-0.0947	-0.3588	0.1234	-0.1665	2.5014	0.0503	0.2384	0.2578	-0.2747	-0.0318	-0.4221	-0.5007	0.4269	0.0431	0.5881	-0.1447	0.1047	0.3954	0.0821	0.4192	19.614	-11.098	-3.6136
29	2.1136	-0.9116	-0.8768	1.7478	0.1027	1.0155	-0.0356	-0.1107	0.4535	-0.1461	-0.0511	0.1723	-0.3918	-0.1994	0.1666	0.3354	0.1401	-0.0361	0.4115	-0.0514	0.4653	-38.2271	-26.5716	31.0451
30	1.3722	0.2187	-0.0739	1.1367	-0.2836	0.9013	0.0113	-0.4037	0.3956	0.2932	0.0384	0.2553	-0.3089	-0.3987	-0.0266	0.3223	0.1495	0.0526	0.5464	-0.0387	0.4064	-42.8358	-33.3168	37.2448
31	1.9818	0.1058	-0.5037	0.2258	-0.8435	3.4649	0.0621	-0.3643	0.391	0.0342	-0.1194	0.3077	-0.3248	-0.2931	0.0428	0.2801	0.1622	-0.0489	0.5799	-0.1024	0.4749	-50.2742	-33.0901	31.7567
32	1.14	0.212	0.1537	1.2978	0.275	0.7271	-0.0577	-0.1477	0.0704	-0.0776	0.0275	0.1758	-0.0735	-0.4066	0.0158	0.2009	0.05	-0.0181	0.4591	0.0313	0.3153	-45.088	-46.2381	28.6597
33	2.5763	-0.461	1.4172	2.0823	-1.4824	5.035	0.1644	0.087	-0.4463	-0.1562	-0.0209	0.1196	0.2956	-0.0265	-0.0698	0.2052	-0.0054	-0.0125	0.3451	0.0247	0.3581	-39.8835	-55.7456	26.1243
34	1.081	-0.2688	-0.144	0.9039	-0.1663	0.3038	0.0178	-0.071	-0.0515	-0.1203	0.006	0.0533	-0.0599	-0.2169	-0.0326	0.1601	0.0339	-0.0151	0.2814	0.0177	0.2207	-32.6232	-48.2854	26.7575
35	0.3062	0.1232	-0.0492	0.5239	0.5416	1.8729	0.0694	-0.0814	0.0214	-0.029	0.0289	-0.104	-0.1861	-0.0432	-0.0796	0.189	0.0371	-0.0058	0.2383	0.0183	0.2309	-20.2322	-43.8371	31.9619
36	0.4997	0.0438	-0.0408	1.0313	0.2822	0.2313	0.0231	0.0208	0.0314	-0.0881	-0.0359	0.0279	-0.1616	-0.1277	0.0251	0.2183	0.058	0.0093	0.2453	0.0223	0.2251	-24.3095	-38.329	27.3022
37	1.0694	0.6641	-0.3616	0.3981	-0.2206	0.1294	0.0417	-0.1433	0.183	-0.023	-0.1546	0.4077	-0.3364	-0.1896	0.0595	0.3108	0.0936	0.0048	0.3041	-0.0091	0.3022	-28.1878	-26.8715	32.1602
38	0.3308	-0.1265	0.1293	1.9117	-1.183	1.2797	-0.1255	-0.235	0.4475	-0.0593	0.0342	0.2349	-0.5979	-0.3334	0.0899	0.6491	0.1621	-0.0216	0.32	-0.0647	0.4679	-21.7668	-0.7105	26.7385
39	1.835	0.2956	-0.4699	2.1453	-0.4324	1.1108	0.0082	-0.4243	-0.2345	0.0434	-0.0456	0.4542	0.1078	-0.4565	0.0648	0.2399	-0.0711	0.0203	0.4396	-0.0028	0.4452	-30.5754	-69.3926	25.6326
40	1.2931	-0.3131	0.1418	2.225	-0.0619	1.2905	-0.0047	-0.5839	-0.5332	0.2878	0.0549	0.411	0.3261	-0.4672	0.0235	0.3142	-0.0995	-0.0071	0.3875	0.0592	0.4865	-25.9325	-78.4843	24.9874
41	1.0171	-0.8453	0.7334	4.5485	-0.7002	1.7752	-0.0609	-0.0926	-0.4551	0.2442	-0.067	0.2844	0.2078	-0.3119	0.1099	0.3389	-0.128	-0.0127	0.3981	-0.0441	0.5486	-32.3203	-80.955	18.8521
42	1.1884	0.0305	-0.2482	0.9988	0.2139	1.2333	0.1038	0.1342	-0.4185	-0.1438	-0.0549	0.2235	0.1735	-0.2383	-0.0598	0.2796	-0.051	-0.0607	0.278	-0.0675	0.4177	-20.9227	-78.8739	10.685
43	3.7304	-0.7417	2.1238	2.5042	-0.657	3.3763	0.0248	0.3953	-0.1846	-0.5353	-0.1168	-0.2396	0.0242	0.0906	0.1204	0.3489	-0.0029	0.0133	0.2805	-0.0921	0.3103	-11.3773	-76.8443	4.4175
44	1.3121	0.4683	-0.084	1.2633	0.3196	0.6423	0.0584	0.1139	-0.1378	-0.1123	-0.0882	0.0622	0.1201	-0.2045	0.0493	0.2082	-0.0115	-0.0261	0.2234	-0.0331	0.2654	-11.6009	-69.9098	10.7329
45	0.4736	-0.1781	0.6185	0.1358	0.0243	1.5164	-0.0449	-0.0292	-0.0174	-0.0012	-0.0043	-0.0095	-0.0061	-0.1134	0.043	0.1936	-0.0065	-0.0184	0.2268	-0.009	0.2684	-10.3227	-67.5755	22.3779
46	0.6555	0.0797	-0.6766	0.4711	0.0728	0.9645	-0.0167	0.0247	-0.0047	-0.0088	0.0157	0.0086	-0.0571	-0.099	0.0002	0.1588	0.001	-0.0194	0.1974	-0.005	0.2363	-12.1337	-59.2971	19.334
47	0.2297	-0.0176	0.1962	1.5506	0.431	0.2925	-0.0532	0.0546	-0.2185	0.2589	-0.0811	0.1434	0.1059	-0.5287	0.1125	0.2081	-0.015	0.0089	0.3228	0.0119	0.2864	-24.4752	-62.3715	29.4958
48	3.4105	-1.2486	0.4249	1.1711	-0.2357	1.0633	-0.039	-0.487	0.0048	0.177	0.0907	0.512	-0.0332	-0.5887	-0.0146	0.2719	0.0315	0.0327	0.5735	0.0313	0.3705	-42.5201	-46.4653	42.594

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 19 )	A	1 - 19
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 20 through 52 )	A	20 - 52
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 53 through 90 )	A	53 - 90
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 91 through 102 )	A	91 - 102
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 103 through 132 )	A	103 - 132
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 133 through 156 )	A	133 - 156
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 157 through 180 )	A	157 - 180
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 181 through 198 )	A	181 - 198
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 199 through 223 )	A	199 - 223
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 1 through 19 )	B	1 - 19
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 20 through 41 )	B	20 - 41
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 42 through 52 )	B	42 - 52
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 53 through 90 )	B	53 - 90
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 91 through 102 )	B	91 - 102
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 103 through 132 )	B	103 - 132
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 133 through 156 )	B	133 - 156
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 157 through 180 )	B	157 - 180
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 181 through 198 )	B	181 - 198
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 199 through 223 )	B	199 - 223
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 1 through 19 )	C	1 - 19
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 20 through 41 )	C	20 - 41
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 42 through 65 )	C	42 - 65
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 66 through 90 )	C	66 - 90
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 91 through 124 )	C	91 - 124
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 125 through 142 )	C	125 - 142
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 143 through 180 )	C	143 - 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 90 )	D	53 - 90
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 91 through 102 )	D	91 - 102
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 103 through 132 )	D	103 - 132
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 133 through 156 )	D	133 - 156
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 157 through 180 )	D	157 - 180
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 181 through 198 )	D	181 - 198
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 199 through 223 )	D	199 - 223
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 1 through 19 )	E	1 - 19
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 20 through 41 )	E	20 - 41
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 42 through 52 )	E	42 - 52
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 53 through 90 )	E	53 - 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 124 )	E	103 - 124
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 125 through 142 )	E	125 - 142
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 143 through 180 )	E	143 - 180
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 181 through 198 )	E	181 - 198
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 199 through 223 )	E	199 - 223

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