PDB-4o9y: Crystal Structure of TcdA1

ID or keywords:

Entry

Database: PDB / ID: 4o9y

Title

Crystal Structure of TcdA1

Components

TcdA1

Keywords

TOXIN / tc toxin / pore-forming / transmembrane

Function / homology

Function and homology information

identical protein binding
Similarity search - Function

Biological species

Photorhabdus luminescens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 3.502 Å

Authors

Meusch, D. / Gatsogiannis, C. / Efremov, R.G. / Lang, A.E. / Hofnagel, O. / Vetter, I.R. / Aktories, K. / Raunser, S.

Citation

Journal: Nature / Year: 2014
Title: Mechanism of Tc toxin action revealed in molecular detail.
Authors: Dominic Meusch / Christos Gatsogiannis / Rouslan G Efremov / Alexander E Lang / Oliver Hofnagel / Ingrid R Vetter / Klaus Aktories / Stefan Raunser /

Abstract: Tripartite Tc toxin complexes of bacterial pathogens perforate the host membrane and translocate toxic enzymes into the host cell, including in humans. The underlying mechanism is complex but poorly ...

History

Deposition	Jan 3, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 26, 2014	Provider: repository / Type: Initial release
Revision 1.1	Mar 5, 2014	Group: Other
Revision 1.2	Jul 9, 2014	Group: Other
Supersession	Dec 10, 2014	ID: 1VW1, 1VW2
Revision 1.3	Dec 10, 2014	Group: Other
Revision 1.4	Feb 28, 2024	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4o9y.cif.gz	9.2 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	4o9y_validation.pdf.gz	676.9 KB	Display	wwPDB validaton report
Full document	4o9y_full_validation.pdf.gz	1.2 MB	Display
Data in XML	4o9y_validation.xml.gz	855.4 KB	Display
Data in CIF	4o9y_validation.cif.gz	1.1 MB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/o9/4o9y ftp://data.pdbj.org/pub/pdb/validation_reports/o9/4o9y	HTTPS FTP

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Related structure data

Related structure data	2551C 2552C 4o9xC C: citing same article (ref.)
Similar structure data	10033 6l7e-d 10797 10035 6rwa-d 6yew-d 6rw9-d 6rw8-d 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

Deposited unit

A: TcdA1

B: TcdA1

C: TcdA1

D: TcdA1

E: TcdA1

F: TcdA1

G: TcdA1

H: TcdA1

I: TcdA1

J: TcdA1

2.83 MDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: TcdA1

B: TcdA1

C: TcdA1

D: TcdA1

E: TcdA1

defined by author&software
1.42 MDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: TcdA1

G: TcdA1

H: TcdA1

I: TcdA1

J: TcdA1

defined by author&software
1.42 MDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	303.250, 320.730, 667.620
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	TcdA1 / Toxin A Mass: 283229.406 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Photorhabdus luminescens (bacteria) / Gene: tcdA, tcdA1 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)RIL / References: UniProt: Q9RN43

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 5.73 Å³/Da / Density % sol: 78.54 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 0.1 M HEPES pH 7.0, 0.1 % Jeffamine ED-2001 and 1.1 M sodium malonate, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.97939 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 4, 2012
Radiation	Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97939 Å / Relative weight: 1
Reflection	Resolution: 3.502→73.112 Å / Num. obs: 628863 / % possible obs: 99.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 1 / Redundancy: 8.9 % / R_sym value: 0.387 / Net I/σ(I): 6

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Processing

Software

Name	Version	Classification
SCALA	3.3.21	data scaling
PHENIX	1.8.1_1168	refinement
PDB_EXTRACT	3.11	data extraction
HKL-2000		data collection
MOSFLM		data reduction
PHENIX		phasing

Refinement

Resolution: 3.502→19.999 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7946 / SU ML: 0.58 / σ(F): 1.35 / Phase error: 27.81 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.295	18845	3 %
R_work	0.2426	610018	-
obs	0.2442	628863	78.29 %

Solvent computation

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

Displacement parameters

B_iso max: 226.83 Å² / B_iso mean: 69.4874 Å² / B_iso min: 0 Å²

Refinement step

Cycle: LAST / Resolution: 3.502→19.999 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	197663	0	0	0	197663

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	201923
X-RAY DIFFRACTION	f_angle_d	1.334	274248
X-RAY DIFFRACTION	f_chiral_restr	0.086	30328
X-RAY DIFFRACTION	f_plane_restr	0.006	35707
X-RAY DIFFRACTION	f_dihedral_angle_d	14.029	73822

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
3.502-3.5417	0.4037	15	0.3874	749	764	3
3.5417-3.5831	0.4248	72	0.3768	2120	2192	8
3.5831-3.6265	0.355	126	0.3585	3734	3860	15
3.6265-3.6722	0.3897	170	0.3619	5486	5656	21
3.6722-3.7202	0.3759	220	0.3691	8032	8252	31
3.7202-3.7708	0.4169	381	0.3642	10945	11326	42
3.7708-3.8243	0.3755	439	0.3603	13476	13915	52
3.8243-3.881	0.3833	494	0.3584	15769	16263	61
3.881-3.9412	0.3894	565	0.3546	17699	18264	68
3.9412-4.0053	0.3749	618	0.3339	19669	20287	76
4.0053-4.0738	0.3727	685	0.3323	21491	22176	83
4.0738-4.1472	0.3625	761	0.3227	23404	24165	90
4.1472-4.2263	0.3722	733	0.3058	25190	25923	97
4.2263-4.3117	0.3534	783	0.2968	25671	26454	99
4.3117-4.4045	0.3286	812	0.2799	25617	26429	99
4.4045-4.5058	0.3245	797	0.2684	25729	26526	99
4.5058-4.6171	0.3322	790	0.2605	25768	26558	100
4.6171-4.7404	0.3181	755	0.2563	25948	26703	100
4.7404-4.8779	0.3107	813	0.2352	25890	26703	100
4.8779-5.0329	0.295	784	0.2289	25935	26719	100
5.0329-5.2097	0.273	771	0.2156	25993	26764	100
5.2097-5.4144	0.2841	787	0.2162	25987	26774	100
5.4144-5.6555	0.2842	852	0.2185	25965	26817	100
5.6555-5.9462	0.2738	806	0.2115	26048	26854	100
5.9462-6.3077	0.2481	773	0.2059	26125	26898	100
6.3077-6.7771	0.2604	812	0.1926	26067	26879	100
6.7771-7.4272	0.2203	809	0.166	26169	26978	100
7.4272-8.4307	0.1917	784	0.1461	26307	27091	100
8.4307-10.3693	0.1642	800	0.1213	26361	27161	100
10.3693-19.9992	0.189	838	0.1578	26674	27512	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	0.0064	0.0082	0.0004	0.0025	0.0094	0.0014	-0.0568	0.008	0.0287	-0.0435	-0.0408	-0.0213	0.0212	0.0128	-0.0015	0.1892	-0.1819	0.0859	0.2758	-0.0595	0.3478	117.52	89.7148	21.9753
2	0.0008	-0.0015	-0	0.0116	0.0027	0.0022	-0.0318	0.0175	0.0239	-0.0268	0.0134	0.0072	-0.0053	0.0525	0	0.2355	-0.0591	0.0313	0.2088	-0.0103	0.4004	75.7904	128.494	44.5905
3	0.0019	0.0047	0.0038	0.0064	0.0053	0.0037	0.0121	0.0046	0.0198	0.0124	-0.0126	-0.0234	-0.0227	0.0053	0	0.1821	-0.0706	0.0048	0.1578	-0.0717	0.2489	61.8723	123.4537	59.7118
4	0.0222	0.0348	0.0044	0.0064	0.0415	0.0464	-0.0763	-0.0576	0.0199	0.0756	-0.0472	-0.0669	-0.0591	-0.017	-0.0775	0.0532	-0.0304	0.0139	0.1566	-0.1914	0.1035	81.0451	103.4066	71.088
5	0.0171	-0.0016	-0.0074	0.0162	0.009	0.008	0.0007	0.0297	0.0049	-0.0127	0.0361	-0.0044	-0.0086	-0.0016	0.0215	0.1583	0.0153	0.1112	0.1078	0.0397	0.1105	101.9264	71.4209	-23.8133
6	0.0319	0.0118	-0.0015	0.009	-0.0014	0.0001	-0.0118	0.018	0.0162	-0.0412	-0.0596	-0.0323	0.0042	0.0494	-0.0064	0.3302	-0.1878	0.1319	0.2081	0.0549	0.3972	105.9474	117.2047	-1.6568
7	0.0012	0.0002	0.0018	0.0032	-0.0004	0.0023	-0.0109	-0.0199	0.0195	-0.0094	-0.0304	-0.0065	0.0047	0.004	-0.0135	0.1014	-0.0125	0.1712	0.1182	-0.001	0.2245	127.84	62.7078	-8.2982
8	0.0395	0.0211	0.0188	0.0476	0.01	0.0092	-0.011	-0.0081	0.0191	0.0019	0.007	-0.0594	-0.0303	-0.0155	-0.0144	0.067	-0.0073	0.0724	0.1667	-0.1088	0.1084	106.7515	63.3709	35.8324
9	-0.002	-0.0514	-0.0175	-0.0171	0	0.005	-0.1219	-0.0136	-0.0328	0.0273	0.0896	0.0392	0.0382	0.0116	-0.0178	0.1092	0.0277	0.1122	0.1078	-0.1308	-0.0785	70.1087	72.2063	107.0396
10	0.0057	-0.0086	-0.0024	0.012	0.0026	-0.0028	0.0021	-0.0358	-0.0146	-0.0146	-0.0036	-0.0001	-0.0081	0.0418	0	0.2675	0.0685	0.1147	0.2439	0.0069	0.4415	108.4971	24.0237	28.5456
11	0.0226	0.0042	0.005	0.0047	-0.016	0.0155	-0.0511	-0.0053	0.0013	0.0046	-0.0173	-0.0759	0.0553	0.0414	-0.002	0.0904	0.0388	0.085	0.3028	-0.1084	0.3441	120.8004	79.8318	63.867
12	0.023	-0.0202	0.058	0.0342	-0.0256	0.0258	-0.0447	-0.0555	0.0541	0.0342	0.0235	-0.1121	0.0166	0.0225	-0.0277	0.149	0.1217	0.1487	0.1817	-0.1591	0.033	99.4795	60.7018	78.5942
13	0.0054	0.0036	-0.0043	0.0271	0.0147	0.0033	0.0093	0.0175	0.023	-0.0113	0.0084	0.0273	0.0171	0.0312	0.0141	0.3081	-0.0153	0.2196	0.3175	-0.1585	0.2163	95.6017	35.2634	-20.4434
14	0.0238	-0.005	-0.0331	0.0169	0.0099	0.024	0.0014	0.0057	0.0163	-0.0198	-0.0152	0.021	0.0325	0.0241	0.0132	0.1774	-0.0404	0.2439	0.1874	-0.1842	0.2896	135.0808	45.0994	11.3863
15	0.0035	-0.0017	-0.0132	0.0309	0.0245	0.0299	0.071	-0.018	0.0043	-0.0189	0.0149	-0.0003	0.0305	0.0531	0.0268	0.2969	-0.0343	0.1907	0.1591	-0.1845	0.189	90.2366	11.2564	-2.5599
16	0.0589	-0.0228	0.0411	0.0127	-0.0063	0.0126	0.0112	-0.0688	-0.0572	-0.0241	0.0046	-0.0697	0.04	0.0052	0.0023	0.2605	0.0176	0.1399	0.1702	-0.0678	0.1671	79.8948	25.8751	41.9768
17	0.0044	-0.0723	-0.0051	-0.0181	0.0171	0.0138	-0.0506	0.0681	-0.0141	-0.0471	0.0366	0.0073	-0.0182	0.0336	-0.013	0.2182	0.0329	0.2025	0.2016	-0.1448	-0.0514	60.0473	59.4899	107.184
18	0.012	0.0128	0.001	0.0115	0.003	-0.0007	-0.0173	-0.0099	0.0103	0.0054	0.0121	0.0515	0.0003	0.0253	-0	0.3796	-0.0761	0.1108	0.1775	-0.1099	0.414	43.5051	11.4077	21.2578
19	0.0059	-0.0116	-0.0025	0.0199	0.0061	0.009	0.0126	0.0208	-0.0377	-0.0432	0.0345	0.0041	0.0104	0.0164	0.0004	0.4461	0.1658	0.1426	0.2139	-0.0165	0.4289	89.6493	9.8934	62.3022
20	0.0072	0.001	-0.0026	0.023	-0.0127	0.0055	0.002	-0.0271	-0.0227	0.0236	-0.029	-0.0196	0.0144	-0.0186	0.001	0.2668	0.1146	0.1481	0.1849	0.0057	0.1664	88.4304	34.8901	91.2964
21	-0.1482	-0.0438	0.0341	-0.0374	0.0185	0.0328	-0.1389	-0.1021	-0.1794	-0.004	0.0181	0.0875	0.1822	0.0364	-0.1327	0.1532	-0.0183	0.2443	-0.2081	-0.4068	-0.1989	63.0081	17.257	21.3409
22	0.0088	0.0101	-0.009	0.005	0.0173	0.0119	-0.0383	-0.0127	-0.075	-0.0193	-0.0049	0.0499	0.028	-0.0143	-0.0167	0.1324	-0.1534	0.0245	0.0871	-0.1136	0.1576	29.9616	28.1096	-5.6081
23	0.0295	0.0427	-0.0153	0.0069	0.0081	0.0131	-0.0533	-0.0244	-0.1001	-0.0229	-0.0153	0.0232	0.0362	-0.0406	-0.0051	0.0956	-0.0401	0.0833	0.1477	-0.0702	0.1904	31.9126	38.8898	43.4299
24	-0.0793	0.0326	-0.0689	-0.1352	0.0554	-0.0146	-0.0605	-0.0658	-0.0509	0.0423	0.0832	-0.0104	-0.0144	-0.0328	-0.0011	0.0298	0.057	0.209	-0.0168	-0.1588	-0.1697	44.944	64.9862	104.6217
25	0.0071	0.0047	-0.0012	0.0073	0.0013	0.0007	0.0183	0.0028	0.0205	0.0081	-0.0152	0.0357	0.0319	-0.0286	-0	0.2571	-0.0993	-0.0108	0.2444	-0.1058	0.3646	12.4777	69.2532	10.2896
26	0.0206	0.0198	-0.0154	0.0154	-0.015	0.0101	-0.0156	0.0071	-0.0193	0.0024	0.0066	0.0211	0.031	0.0385	-0	0.2788	-0.1172	0.0563	0.2002	-0.034	0.3405	17.6256	22.3986	49.2944
27	-0.0029	0.0029	0.0037	0.0062	0.0007	-0.0003	0.0129	0.0013	-0.0322	-0.0089	0.0125	0.0479	0.0351	0.0175	-0	0.3258	-0.108	0.167	0.1917	-0.1046	0.3213	28.9542	22.9	67.123
28	0.0258	0.0454	0.0012	0.049	-0.026	0.0013	-0.13	-0.023	-0.0971	0.0207	0.0351	0.19	0.0182	-0.0133	-0.0187	0.2341	-0.0846	0.1043	0.1772	-0.0742	0.1835	24.3636	52.4723	69.4972
29	0.0139	-0.0052	0.0069	0.0234	0.0016	0.0062	-0.0319	0.0023	0.008	-0.0305	-0.0187	-0.0123	0.0176	-0.0034	-0.0267	0.0272	-0.0746	0.0055	0.0577	-0.0234	0.0392	44.9436	63.9517	-28.0241
30	-0.0046	0.0171	0.0065	0.0129	0.0117	0.0066	0.0113	-0.011	-0.0588	-0.0035	-0.0153	0.031	0.017	-0.0063	0	0.4313	-0.0673	-0.0897	0.3279	-0.0902	0.3494	19.9953	44.4682	-18.7234
31	-0.0014	-0.027	-0.0077	0.0385	0.0299	0.0253	0.0165	0.0561	-0.0175	-0.0583	-0.0359	0.0415	0.0028	-0.0743	0.0088	0.1806	-0.1054	-0.0453	0.1155	-0.1809	0.1989	21.4245	67.4338	-10.5229
32	0.0459	-0.0267	-0.0009	-0.0054	0.0153	0.0055	-0.0139	-0.0599	-0.0068	0.0026	0.0203	0.0519	0.0035	0.0457	0.0003	0.1927	0.0347	-0.0419	0.2298	-0.1205	0.2228	29.7744	88.0484	37.4603
33	-0.1714	0.1003	-0.1404	-0.1303	0.1421	-0.0078	-0.1937	-0.1849	-0.0313	0.0465	0.0821	-0.0357	-0.0475	-0.0505	-0.021	-0.032	0.0208	0.1148	-0.0048	-0.1656	-0.1768	45.739	81.1554	102.8288
34	-0.0025	-0.0011	-0.0003	0.0122	0.0008	-0.0036	0.0039	-0.0288	0.0165	-0.0269	0.0159	-0.0081	-0.0295	-0.014	0	0.2298	-0.0344	-0.1056	0.188	-0.0075	0.3171	58.1548	117.7536	10.6735
35	0.0211	-0.0173	-0.0074	0.0148	-0.0088	0.0137	-0.0939	-0.0122	-0.0024	-0.0285	-0.0139	0.0536	0.0509	0.0293	-0.0219	0.0699	0.0156	-0.1054	0.2393	-0.0259	0.2798	8.9323	90.7365	47.7074
36	-0.0027	-0.0049	-0.0248	0.0637	0.0024	-0.0042	-0.0701	-0.0173	0.0037	-0.0214	0.0553	0.0446	0.0193	-0.0331	0.0053	0.1611	0.0573	-0.0157	0.1668	-0.0627	0.2079	34.6111	98.318	65.4718
37	0.0111	-0.0089	0.0083	0.0092	0.0018	0.0179	-0.0413	0.0253	-0.0143	-0.0313	-0.0084	-0.0168	0.0087	0.0063	-0.012	0.1667	-0.091	0.049	0.1493	0.0391	0.1309	71.216	86.9532	-27.0965
38	0.0152	-0.0199	0.0096	0.0283	0.0027	0.0093	-0.0201	0.0363	0.1132	-0.1282	0.009	-0.0111	-0.1429	0.0214	0.0032	0.2362	0.0019	-0.0842	0.0836	0.0195	0.1488	58.4089	108.0036	-12.9644
39	0.0091	0.0063	0.0038	0.0513	0.011	0.0115	0.0323	-0.0221	0.048	0.0572	-0.013	-0.051	-0.0042	-0.035	-0.0025	0.2207	-0.083	0.0432	0.186	0.0172	0.1918	75.5794	106.0932	41.4151
40	0.0148	-0.0346	-0.0023	-0.0683	0.0491	0.0051	-0.0524	-0.0849	-0.0502	0.0088	-0.0306	-0.0712	0.0047	0.0242	-0.0782	0.0336	0.0764	0.0716	0.056	-0.1176	-0.2145	61.2718	85.6516	104.3366
41	0.0018	0.0165	-0.0019	0.0233	0.0188	0.0134	-0.0632	-0.0482	0.0637	-0.0359	-0.0351	-0.0351	-0.0391	-0.0505	-0.0174	0.3579	-0.0947	0.0536	0.1785	0.092	0.4327	-3.8107	-14.5162	4.0504
42	0.0012	0.0148	-0.0153	0.054	-0.0022	0.0022	-0.0246	0.0181	0.1648	-0.0788	0.0279	0.0225	-0.1306	-0.0029	0.0099	0.1042	0.0208	-0.015	-0.0383	-0.0093	0.2974	-48.2664	-18.0565	41.9041
43	-0.0955	0.0554	-0.1067	0.0073	-0.0807	-0.0006	0.0006	0.2092	0.1962	-0.1017	-0.0069	-0.0368	-0.205	0.0457	-0.0058	0.1067	-0.2449	0.3166	-0.13	0.3946	0.0437	-0.5613	-22.4336	-32.9174
44	0.0743	0.0381	0.0191	0.0367	-0.0011	0.0015	0.0144	-0.0588	0.0822	-0.0053	0.0014	-0.0749	-0.0318	-0.0155	0.0051	0.0095	-0.0636	0.0916	0.0941	0.0412	0.1505	2.4863	-49.3942	25.3427
45	0.0517	-0.0289	0.0409	-0.0142	-0.0215	-0.0007	0.0293	-0.0234	-0	-0.0468	-0.0399	0.0155	0.0008	0.0012	-0.0261	0.0597	-0.0817	0.0557	0.0385	0.0622	0.0143	-24.0964	-65.1203	70.3381
46	0.0315	0.0081	-0.0237	-0.0004	0.0009	0.0062	0.023	-0.0436	-0.0331	-0.0376	-0.0316	-0.0188	-0.0072	-0.0002	-0.0066	0.0857	-0.0114	0.1499	0.2393	0.0563	0.4281	25.3512	-65.1417	4.3766
47	0.0196	0.0141	0.0076	0.0025	0.0081	0.0017	0.0127	0.0027	0.0174	-0.0193	0.0103	-0.0277	-0.0476	0.0207	0.0127	0.138	-0.2121	0.0182	0.1675	0.0707	0.3953	10.5324	-26.803	34.679
48	0.0033	0.0064	-0.0109	0.038	-0.0101	0.0184	0.0149	-0.0652	0.0258	0.0432	-0.0965	-0.1037	0.0165	0.019	-0.0176	0.0548	-0.0995	0.0231	0.1709	-0.0344	0.2376	4.6901	-57.3755	58.2015
49	0.0432	0.0286	-0.0801	-0.0251	0.0085	0.0428	0.0693	0.0774	-0.0072	-0.1515	0.0053	-0.1644	-0.027	0.1454	0.1472	0.0712	-0.0735	0.476	0.1555	-0.0033	0.1079	17.0361	-75.1859	-37.8239
50	0.0474	0.0313	0.027	0.0589	-0.0131	0.0565	0.0141	0.0086	0.0097	-0.05	-0.0574	0.0364	0.0166	0.0109	-0.0152	0.1243	-0.0914	0.0594	0.0956	-0.0229	0.0473	-20.7052	-80.9567	39.0582
51	-0.0525	-0.0572	-0.0144	-0.0405	-0.0339	-0.0057	0.05	-0.0943	0.0883	0.0729	-0.1146	0.0461	0.0503	-0.0378	-0.0606	-0.0148	-0.0619	0.1057	0.0439	0.0184	-0.1229	-29.8082	-83.4262	74.5831
52	0.0081	-0.0141	-0.0084	0.0389	0.0093	0.0041	-0.0288	0.0383	-0.0114	-0.1108	0.007	-0.0317	0.0297	0.0166	-0.0053	0.2676	0.0702	0.0596	0.093	-0.0897	0.2912	-13.7658	-116.598	-4.3728
53	0.0014	0.0056	-0.0004	-0.006	-0.0025	0.0243	0.0686	-0.1403	-0.0605	-0.0471	-0.0854	-0.1043	0.111	-0.0177	-0.0022	0.079	-0.0103	0.0044	0.2311	0.0149	0.2691	3.5967	-99.2442	40.546
54	0.0004	0.0169	0.0066	0.0221	0.0326	0.0261	-0.0046	0.0436	-0.0366	-0.037	-0.002	-0.0143	0.019	0.0023	0.0034	0.1219	-0.0318	0.0282	0.1013	-0.0873	-0.0377	-26.8797	-93.1608	-53.0595
55	0.0221	-0.076	0.0528	0.0337	0.04	0.0475	-0.0881	0.0373	-0.1035	-0.1726	-0.0352	-0.0655	0.1342	-0.0763	-0.1177	0.2327	0.0662	-0.0507	0.0611	-0.2274	0.0222	-26.9728	-111.344	-41.0324
56	0.0551	-0.0166	0.0333	0.0552	-0.0045	0.0185	0.0966	-0.0053	-0.0251	-0.0101	-0.0396	-0.006	0.0249	0.0039	0.0232	0.0947	-0.1136	0.0668	0.0877	0.0331	-0.0153	-32.0364	-76.9119	18.5602
57	0.0007	0.0005	-0.0014	0.0083	-0.0034	0.0097	0.0185	-0.018	0.0096	0.054	-0.0164	0.0457	0.0531	-0.0311	-0.0003	0.1309	-0.1409	0.1059	0.1538	0.0255	0.0349	-64.4812	-90.3207	119.683
58	0.0459	0.0426	0.0152	0.024	0.0047	0.0047	-0.0157	0.0446	-0.0246	-0.0539	-0.0599	0.0395	-0.0031	-0.0448	-0.0219	0.216	-0.1316	-0.1427	0.2689	-0.0653	0.3785	-74.972	-94.4828	-8.3905
59	0.014	0.0186	0.0109	0.0346	0.0057	0.001	0.0003	-0.0052	-0.0524	-0.0334	-0.0041	0.0542	0.0553	-0.0397	0.0074	0.0936	-0.1263	0.031	-0.0553	-0.0312	0.1391	-45.2301	-116.9995	35.4704
60	0.0047	0.0079	0.0029	-0.0033	0	-0.0001	-0.0053	-0.0325	-0.0278	-0.0048	0.0243	0.0376	0.0106	-0.0027	0.0067	0.007	-0.0606	-0.037	0.0061	-0.0206	0.1746	-73.6913	-97.3528	27.722
61	-0.0292	0.0519	0.1133	-0.0164	0.0258	0.026	0.0153	0.2361	0.025	-0.1719	0.0056	0.1284	0.1377	-0.0325	0.0837	-0.013	-0.0442	-0.4338	0.1166	-0.1248	-0.1021	-69.4276	-72.3529	-46.2199
62	0.0638	-0.0105	-0.0103	0.0614	0.0058	0.004	0.0571	0.0309	0.0035	0.008	-0.0443	-0.0286	0.0235	-0.0249	-0.0046	0.0811	-0.0369	0.0092	0.0827	-0.0116	0.1181	-53.2048	-63.5235	37.3947
63	0.0521	-0.0177	0.0202	-0.0051	-0.0149	0.009	-0.0329	-0.0513	0.0075	-0.0007	0.0058	-0.0075	-0.0089	-0.0461	-0.0252	0.0002	-0.1108	0.0361	0.1027	-0.0032	-0.0721	-51.4601	-64.9106	73.6326
64	0.0073	-0.0058	-0.0116	0.0024	-0.0042	0.0108	-0.0087	0.008	0.0155	-0.0827	-0.0783	0.0676	-0.0276	-0.0593	-0.0278	0.218	0.1546	-0.0643	0.1886	0.0544	0.4011	-73.9499	-29.658	-2.2344
65	0.0337	-0.0009	-0.0064	-0.0042	0.002	0.0096	-0.0304	0.0012	0.0273	-0.0362	-0.0247	0.0036	-0.0079	-0.0311	-0.017	0.0549	-0.1255	-0.132	0.1893	0.0201	0.2924	-90.4969	-72.2272	20.4071
66	0.0177	-0.0134	-0.0002	0.0187	-0.0016	-0.0068	0.0278	0.0137	0.0094	-0.0226	-0.045	0.0593	-0.014	-0.0445	-0.0227	0.0879	-0.1201	0.0385	0.2353	0.0605	0.252	-74.238	-53.8352	50.5211
67	0.021	-0.0065	-0.0006	0.0336	-0.0499	0.0674	-0	0.0699	0.0242	-0.2011	-0.0673	0.0635	-0.0634	-0.0855	-0.0513	0.3178	0.1272	-0.0966	0.2192	0.2719	0.2719	-61.3071	-28.8781	-44.352
68	-0.0025	-0.0026	-0.0057	0.0177	-0.0034	0.0039	0.0128	-0.0011	0.0191	-0.0469	-0.0327	0.0089	-0.0254	0.0104	-0.0189	0.228	0.0362	0.0717	0.0502	0.1812	0.1806	-33.1745	-9.182	-30.8008
69	0.0468	-0.0097	-0.0224	0.0043	0.0016	0.0207	0.0357	-0.013	0.037	0.0393	0.004	0.0176	-0.023	-0.0227	0.0126	-0.0183	-0.0267	0.0084	0.05	-0.0082	0.0752	-36.5763	-47.5455	40.5967
70	-0.0897	0.0934	-0.0049	-0.113	0.0555	0.0138	-0.085	-0.053	0.1277	0.2091	0.034	-0.0677	-0.0193	-0.0009	-0.0455	0.0131	-0.0751	-0.0185	-0.0041	0.0737	-0.0912	-36.6615	-55.745	76.2653

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 14 through 176 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 177 through 418 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 419 through 623 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 624 through 1070 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 1071 through 1289 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 1290 through 1575 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 1576 through 1773 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 1774 through 2018 )	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 2019 through 2516 )	A
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 14 through 176 )	B
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 177 through 623 )	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 624 through 1070 )	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 1071 through 1289 )	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 1290 through 1563 )	B
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 1564 through 1817 )	B
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 1818 through 2018 )	B
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 2019 through 2516 )	B
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 14 through 176 )	C
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 177 through 487 )	C
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 488 through 718 )	C
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 719 through 1647 )	C
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 1648 through 1870 )	C
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 1871 through 2018 )	C
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 2019 through 2516 )	C
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 14 through 176 )	D
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 177 through 418 )	D
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 419 through 623 )	D
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 624 through 1070 )	D
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 1071 through 1250 )	D
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 1251 through 1404 )	D
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 1405 through 1870 )	D
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 1871 through 2018 )	D
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 2019 through 2516 )	D
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 14 through 176 )	E
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 177 through 623 )	E
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 624 through 1070 )	E
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 1071 through 1249 )	E
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 1250 through 1870 )	E
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 1871 through 2018 )	E
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 2019 through 2516 )	E
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 14 through 266 )	F
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 267 through 906 )	F
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 907 through 1873 )	F
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 1874 through 2039 )	F
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 2040 through 2516 )	F
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 14 through 333 )	G
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 334 through 653 )	G
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 654 through 973 )	G
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 974 through 1948 )	G
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 1949 through 2108 )	G
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 2109 through 2516 )	G
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 14 through 333 )	H
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 334 through 973 )	H
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 974 through 1300 )	H
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 1301 through 1946 )	H
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 1947 through 2266 )	H
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 2267 through 2516 )	H
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 14 through 333 )	I
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 334 through 813 )	I
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 814 through 973 )	I
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 974 through 1946 )	I
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 1947 through 2106 )	I
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 2107 through 2516 )	I
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 14 through 333 )	J
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 334 through 653 )	J
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 654 through 973 )	J
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 974 through 1620 )	J
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 1621 through 1946 )	J
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 1947 through 2106 )	J
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 2107 through 2516 )	J

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