PDB-5z38: Crystal structure of CsrA bound to CesT

ID or keywords:

Entry

Database: PDB / ID: 5z38

Title

Crystal structure of CsrA bound to CesT

Components

CesT protein
Truncated-CsrA
wild type CsrA

Keywords

RNA BINDING PROTEIN/CHAPERONE / EHEC and EPEC / RNA BINDING PROTEIN-CHAPERONE complex

Function / homology

Function and homology information

regulation of carbohydrate metabolic process / protein secretion by the type III secretion system / mRNA stabilization / mRNA catabolic process / positive regulation of translational initiation / negative regulation of translational initiation / mRNA 5'-UTR binding / negative regulation of translation / cytosol / cytoplasm
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Escherichia coli O127:H6 str. E2348/69 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.292 Å

Authors

Ye, F. / Yang, F. / Yu, R. / Lin, X. / Qi, J. / Chen, Z. / Gao, G.F. / Lu, G.

Funding support

China, 5items

Organization	Grant number	Country
National Key R&D Program of China	2016YFC1200305	China
National Natural Science Foundation-Outstanding Youth Foundation	81522026	China
Sichuan Outstanding Youth Science & Technology Funding	2016JQ0001	China
Outstanding Youth Foundation of Sichuan University	2016SCU04B01	China
National Natural Science Foundation of China	81621091	China

Citation

Journal: Nat Commun / Year: 2018
Title: Molecular basis of binding between the global post-transcriptional regulator CsrA and the T3SS chaperone CesT
Authors: Ye, F. / Yang, F. / Yu, R. / Lin, X. / Qi, J. / Chen, Z. / Cao, Y. / Wei, Y. / Gao, G.F. / Lu, G.

History

Deposition	Jan 5, 2018	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Apr 4, 2018	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2023	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	5z38.cif.gz	410.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5z38.ent.gz	341.8 KB	Display	PDB format
PDBx/mmJSON format	5z38.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5z38_validation.pdf.gz	532.8 KB	Display	wwPDB validaton report
Full document	5z38_full_validation.pdf.gz	547.6 KB	Display
Data in XML	5z38_validation.xml.gz	36.1 KB	Display
Data in CIF	5z38_validation.cif.gz	50.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/z3/5z38 ftp://data.pdbj.org/pub/pdb/validation_reports/z3/5z38	HTTPS FTP

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Related structure data

Related structure data	1k3eS 2btiS S: Starting model for refinement
Similar structure data	5mfj-d 2qwp-d 5axl-d 7btu-d 1kea-2 3gi1-d 2nre-d 3otd-d 2789 4dx2-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: CesT protein

B: CesT protein

C: CesT protein

D: CesT protein

E: Truncated-CsrA

F: wild type CsrA

G: Truncated-CsrA

H: wild type CsrA

I: Truncated-CsrA

J: wild type CsrA

K: Truncated-CsrA

L: wild type CsrA

122 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: CesT protein

C: CesT protein

E: Truncated-CsrA

F: wild type CsrA

G: Truncated-CsrA

H: wild type CsrA

defined by author&software
Evidence: gel filtration
61.2 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: CesT protein

D: CesT protein

I: Truncated-CsrA

J: wild type CsrA

K: Truncated-CsrA

L: wild type CsrA

defined by author&software
61.2 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	252.750, 52.546, 93.356
Angle α, β, γ (deg.)	90.00, 96.73, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	H-105- HOH

#1: Protein	CesT protein / Chaperone CesT / Type III secretion system / chaperone for Tir / LEE associated Mass: 17875.041 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: cesT, ERS085406_02303, L537_036, LIHIT_032 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q5WMC8, UniProt: Q47015*PLUS
#2: Protein/peptide	Truncated-CsrA / Carbon storage regulator Mass: 5205.131 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: Truncated-CsrA and wild type CsrA are linked via a GGGGSGGGGS linker. Source: (gene. exp.) Escherichia coli O127:H6 str. E2348/69 (bacteria) Strain: E2348/69 / EPEC / Gene: csrA, E2348C_2959 / Variant: UNP residues 1-44 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: B7UHB4, UniProt: P69913*PLUS
#3: Protein	wild type CsrA / Carbon storage regulator Mass: 7495.450 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli O127:H6 str. E2348/69 (bacteria) Strain: E2348/69 / EPEC / Gene: csrA, E2348C_2959 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: B7UHB4, UniProt: P69913*PLUS
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 138 / 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: 2.73 Å³/Da / Density % sol: 54.99 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.3 Details: 20% PEG 3350, 0.2M sodium citrate tribasic dihydrate

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 0.97775 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: May 30, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97775 Å / Relative weight: 1
Reflection	Resolution: 2.3→50 Å / Num. obs: 54958 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 6.7 % / CC_1/2: 0.997 / R_merge(I) obs: 0.072 / R_pim(I) all: 0.03 / R_rim(I) all: 0.078 / R_sym value: 0.072 / Net I/σ(I): 23.01
Reflection shell	Resolution: 2.3→2.38 Å / Redundancy: 6.5 % / Mean I/σ(I) obs: 1.253 / Num. unique obs: 5428 / CC_1/2: 0.877 / R_pim(I) all: 0.557 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
PHENIX	(1.12_2829: ???)	refinement
HKL-2000		data reduction
HKL-2000		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1K3E, 2BTI

1k3e

2bti

Resolution: 2.292→49.351 Å / SU ML: 0.38 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 36.38 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2513	2677	4.9 %
R_work	0.2331	-	-
obs	0.234	54651	98.84 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.292→49.351 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7830	0	0	138	7968

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	7946
X-RAY DIFFRACTION	f_angle_d	0.579	10735
X-RAY DIFFRACTION	f_dihedral_angle_d	18.437	2978
X-RAY DIFFRACTION	f_chiral_restr	0.046	1243
X-RAY DIFFRACTION	f_plane_restr	0.003	1386

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 (%)
2.2919-2.3335	0.4155	108	0.4705	2486	X-RAY DIFFRACTION	91
2.3335-2.3784	0.492	130	0.4529	2731	X-RAY DIFFRACTION	99
2.3784-2.427	0.4995	141	0.4405	2711	X-RAY DIFFRACTION	99
2.427-2.4797	0.4671	152	0.4087	2686	X-RAY DIFFRACTION	99
2.4797-2.5374	0.4148	150	0.386	2696	X-RAY DIFFRACTION	99
2.5374-2.6009	0.3587	141	0.3716	2708	X-RAY DIFFRACTION	99
2.6009-2.6712	0.3662	136	0.3374	2725	X-RAY DIFFRACTION	99
2.6712-2.7498	0.2999	154	0.3213	2782	X-RAY DIFFRACTION	99
2.7498-2.8385	0.309	154	0.3278	2659	X-RAY DIFFRACTION	99
2.8385-2.94	0.358	134	0.3095	2765	X-RAY DIFFRACTION	99
2.94-3.0577	0.2932	133	0.2741	2744	X-RAY DIFFRACTION	99
3.0577-3.1968	0.2563	118	0.2601	2755	X-RAY DIFFRACTION	100
3.1968-3.3653	0.2889	147	0.248	2743	X-RAY DIFFRACTION	100
3.3653-3.5761	0.2776	155	0.2392	2769	X-RAY DIFFRACTION	100
3.5761-3.8521	0.26	145	0.2115	2730	X-RAY DIFFRACTION	99
3.8521-4.2396	0.2136	138	0.183	2784	X-RAY DIFFRACTION	100
4.2396-4.8526	0.1837	149	0.1642	2777	X-RAY DIFFRACTION	99
4.8526-6.1119	0.1883	124	0.1914	2824	X-RAY DIFFRACTION	100
6.1119-49.3626	0.1989	168	0.1884	2899	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	-0.0079	-0.3378	-0.2073	0.3719	-0.0767	0.1914	-0.2704	0.3417	0.2783	0.1064	0.0076	-0.1939	-0.2512	0.2443	-0	0.868	-0.0741	0.1154	0.6953	-0.1544	1.0876	-23.5255	25.1924	56.2275
2	0.3181	-0.0463	0.5257	0.5903	-0.2021	0.5103	0.4884	-0.3185	0.1706	0.0852	-0.4486	0.1979	0.0524	-0.0787	0	0.7357	-0.0901	0.0978	0.7502	-0.1535	0.7946	-22.6517	15.4078	55.1908
3	0.6378	0.0536	0.2938	0.6249	-0.7085	0.6779	0.0349	0.1828	0.2517	0.7614	-0.166	1.3726	0.3706	0.2533	0	0.6544	-0.0575	0.0806	0.8511	-0.1891	0.8452	-26.5721	4.296	53.0471
4	1.0613	-0.8281	-0.1022	0.5877	-0.7847	0.5041	0.121	-0.2644	-0.4121	-0.2269	0.1738	-0.0774	-0.3507	0.3844	0	0.6457	-0.1044	0.045	0.7853	-0.1717	0.6776	-27.6189	-3.3244	60.5895
5	1.2712	-0.339	-0.1834	1.4257	-0.7158	0.6325	0.2222	-0.0921	0.1828	0.1863	-0.3411	-0.0619	-0.0142	0.0366	0	0.6485	-0.0914	0.0234	0.7231	-0.0881	0.6302	-21.5371	7.3799	57.213
6	0.0525	0.0291	-0.0568	0.3275	0.0255	-0.0208	0.8629	0.2142	0.5151	-1.2389	0.2845	-0.3306	0.6933	-0.1274	0	0.7026	-0.0022	0.0795	0.6912	0.0394	0.8793	-43.1605	6.8241	55.8654
7	0.4328	0.5079	0.4068	1.6059	-0.3746	0.3368	0.1918	0.5708	0.0214	-0.1581	-0.1397	0.0459	0.06	-0.0062	0	0.7498	0.2093	-0.0734	0.9439	-0.0688	0.5533	-64.71	6.3494	3.7275
8	0.481	0.4319	-0.1762	0.5269	-0.3858	0.1539	0.0897	0.9651	0.6306	0.2414	0.489	0.0525	0.1007	1.4579	-0.0026	0.6656	0.0567	-0.0587	0.774	-0.1117	0.5788	-57.7244	10.2286	19.1119
9	1.9194	-0.8105	-1.266	1.0696	-0.5585	1.845	0.0856	0.1411	-0.1295	0.1387	-0.0804	0.111	0.1587	0.1535	0	0.6093	0.0579	-0.0899	0.494	-0.0193	0.5393	-59.9889	3.1271	21.0638
10	0.8936	0.2371	-0.0202	0.3428	0.2671	0.2528	0.7256	0.1555	0.4128	-0.2758	-0.4067	0.0989	-0.8144	0.2933	0.0168	0.6163	0.0727	-0.0365	0.9773	-0.0074	0.5646	-51.4315	12.9885	13.2763
11	0.0142	0.1986	0.2897	0.3656	0.5991	0.4228	-0.4472	-1.4516	-0.0232	0.5632	0.2132	0.1433	-0.1133	0.6667	-0	0.9763	-0.0398	0.093	1.637	-0.0117	0.9493	-36.0241	-7.5729	86.7897
12	2.3542	-0.1713	-0.8698	0.5542	-0.6367	0.5315	0.0472	-0.5105	-0.1449	-0.0157	-0.0313	-0.0831	-0.0399	0.2366	0	0.658	-0.1023	0.0144	0.7781	-0.0395	0.6728	-37.327	-4.9668	67.2064
13	2.353	-0.022	-0.2661	0.0362	-1.1063	2.1462	0.1011	-0.6999	-0.3725	0.003	0.0644	0.3307	-0.3516	0.2995	0.0002	0.6378	-0.0966	0.1204	0.6722	-0.0967	0.7579	-36.9498	-4.4084	68.8623
14	0.0341	0.0382	0.0532	-0.0083	-0.0238	0.1879	0.0793	-0.102	0.0182	0.5318	0.1822	-1.72	0.9884	0.1513	0.0003	1.2992	0.3367	0.1833	0.8348	0.0467	1.7122	-37.8253	-23.3099	22.8218
15	0.0584	0.0815	-0.0307	-0.0015	0.0813	0.0415	-0.4571	0.2666	0.2544	0.1757	-0.0875	0.5855	0.0194	-0.6826	-0.0001	1.3991	0.3609	0.2423	1.0923	0.2097	1.5565	-41.4017	-18.9368	33.6366
16	0.2337	0.3629	0.3656	0.8452	0.9949	1.1401	-0.0599	-0.041	-0.248	0.4077	0.7084	0.7242	-0.5618	0.711	0.063	0.824	0.3224	-0.0271	1.0899	0.2585	0.9334	-33.5154	-11.5386	26.9849
17	0.8352	-0.2834	-0.3593	0.8246	-0.8776	1.0923	-0.0969	-0.8707	-0.379	-0.2849	-0.3304	0.5083	0.0594	-0.0974	-0.0037	0.7811	0.2183	-0.0648	0.8021	0.0829	0.6936	-44.6284	-6.0326	28.244
18	0.6225	0.2172	0.2643	0.7343	-0.5868	0.6825	0.0093	0.4475	-0.1055	-0.1225	0.1444	-0.0872	0.0688	0.3769	0	0.6529	0.1073	-0.0879	0.7516	0.0032	0.6259	-47.4187	5.7248	21.6354
19	2.7188	-0.8377	-1.6394	1.7858	-0.1613	0.6031	-0.271	0.0099	-0.5887	-0.1527	-0.0642	0.1895	0.0801	0.4936	-0.0006	0.626	0.1468	-0.0629	0.7352	-0.0456	0.6636	-40.9498	-5.5737	20.6186
20	0.0396	0.0298	-0.0112	0.062	0.0477	0.0185	0.6791	-0.9458	-0.4002	-0.1809	-0.4949	-0.571	-0.7634	-0.097	-0.0001	0.8277	0.041	-0.12	1.0195	0.0105	0.8	-33.6826	9.0983	29.1428
21	0.003	-0.0083	-0.0223	0.01	-0.0256	0.0284	0.2107	-0.066	0.155	0.4659	0.5445	-0.2446	0.5804	0.0665	-0.0001	1.4636	0.0555	0.0548	2.3236	-0.3176	1.5291	-35.1522	-2.0948	34.7004
22	1.0042	0.4795	-0.3592	0.4428	-0.2906	0.1391	0.442	-0.6795	-1.8964	0.1268	0.069	0.2945	-0.0346	0.6437	-0.0014	0.7078	0.1605	-0.0392	0.5756	0.0358	0.9609	-56.2471	-5.2271	32.5012
23	0.1809	-0.2919	0.2173	0.0802	-0.299	0.5594	-0.2174	-0.2827	-0.13	0.0111	0.273	-0.4764	0.1119	0.2374	0.0032	0.6686	-0.076	0.0242	0.3142	-0.0046	0.8173	-55.5386	-0.4982	68.4173
24	0.0782	0.0804	-0.0607	0.1512	0.0154	0.0495	-0.2289	1.4404	0.5408	-0.8481	-0.0626	0.0985	-0.4939	-0.5147	0	0.8054	0.0065	0.0259	0.6539	0.0818	0.7017	-61.1283	5.0451	57.2935
25	4.2355	0.5805	6.4317	0.7107	1.044	9.8696	0.1726	-2.7198	1.2411	0.2537	0.3962	0.8098	-0.0386	-0.877	0.5857	0.7476	0.0435	0.0552	-0.6204	0.2539	0.9369	-64.4432	7.027	69.8343
26	0.5951	-0.2055	0.0276	0.4996	0.0708	0.1497	0.1715	-0.7042	0.3214	0.6263	0.2187	-0.1267	-0.5919	-0.9115	-0	0.708	-0.0083	0.1216	0.6711	-0.0688	0.6594	-67.8765	4.5027	69.8964
27	1.3771	-0.9364	-0.808	1.5389	-0.7605	1.5157	0.095	-0.1309	-0.0074	-0.0258	-0.1098	0.1772	-0.0764	0.1904	0	0.5886	-0.0311	-0.0066	0.3708	0.0425	0.5602	-64.9071	-0.2719	68.8506
28	0.1979	0.1954	-0.409	0.387	-0.0188	0.6057	0.2179	0.3632	-0.0527	-0.2433	0.1112	-0.7532	-0.2904	-0.4863	0.0003	0.8299	-0.0135	0.1939	0.4351	-0.0417	0.7706	-53.5761	6.7184	55.8794
29	0.3996	-0.2587	-0.03	-0.1011	-0.0136	0.1244	0.1713	-0.2526	0.0453	-0.0185	0.0256	-0.1138	-0.3585	0.1004	-0	0.7113	0.0087	0.0094	0.8504	-0.0887	0.5424	-6.2159	2.7346	58.5108
30	0.1092	-0.0054	-0.0706	0.1075	-0.1937	0.208	-0.7752	-0.1642	-1.2615	0.5216	0.6745	-0.0399	1.1667	0.3498	0	0.7806	-0.0305	-0.0175	0.7836	0.0392	0.8305	-2.2781	-9.8307	62.2385
31	1.2214	0.0287	0.3639	0.0226	-0.2031	0.7247	0.2341	-0.4246	-0.1846	0.0963	-0.5856	-0.7507	-0.0267	0.1195	-0	0.6293	0.0112	-0.0333	0.7339	0.0767	0.5856	5.4163	1.2362	63.0524
32	0.0082	-0.0457	0.086	0.2131	0.3227	0.5241	0.0701	0.432	0.5007	-0.4496	-0.4157	-0.4045	0.0488	0.4162	-0	0.5364	-0.0095	0.0049	0.6924	0.0365	0.6085	8.7221	1.9429	58.5551
33	0.8466	0.6789	-0.4473	0.3114	-0.1771	0.4352	0.1393	0.7294	0.0261	-0.1615	-0.2464	-0.0453	-0.0101	-0.3063	0	0.5586	0.0574	-0.0099	0.7349	-0.0176	0.503	1.3129	-0.5714	53.5509
34	0.2532	-0.0336	0.2061	0.0991	-0.1439	0.2475	0.6452	-0.2903	0.1582	0.1534	-0.2442	-0.5062	-0.0971	-0.6317	-0.0001	0.7086	0.0142	0.0397	0.6628	-0.0319	0.6237	-3.6473	5.1309	59.4435
35	0.1337	0.2079	0.0121	0.1447	-0.2337	0.3972	-0.4879	0.104	-0.7281	0.154	-0.0663	0.4479	-0.1337	-0.032	0	0.7101	-0.108	0.033	0.9484	-0.0392	0.7185	-8.0819	-9.5016	56.4181
36	0.0137	0.1427	-0.0253	0.0399	-0.0147	-0.0232	0.0745	0.0974	-0.3246	-0.2	-0.9527	-0.1926	0.0793	0.1855	-0	0.6843	-0.1334	0.0371	1.1083	-0.0028	0.6245	-10.7782	-10.2452	71.6289
37	0.2588	-0.123	-0.1339	0.9197	-0.7709	0.5263	0.3212	0.6527	0.1126	0.0451	0.0813	-0.3111	0.1431	-0.3877	0	0.6417	0.0497	-0.0265	0.9919	-0.0963	0.6342	-26.9698	0.8857	17.2125
38	1.0346	0.0373	-0.2628	0.0305	0.01	0.4847	0.6218	0.4457	0.5544	-0.5992	-0.8468	-1.3996	-0.028	0.5578	-0	0.6335	0.1311	-0.0071	0.9354	-0.0113	0.6423	-22.2138	1.7916	8.505
39	0.2436	-0.0245	-0.0512	0.2153	0.4721	0.6645	-0.1444	1.0883	-0.0441	0.8466	0.0798	0.4909	-0.1733	0.6313	-0.0003	0.8017	0.1099	0.0589	1.2015	-0.1059	0.7506	-16.0877	-2.4144	8.8934
40	0.0374	0.1764	-0.0627	0.3009	-0.2332	0.2842	0.0896	0.4315	-0.0409	0.1379	-0.7327	-1.1007	-0.0573	0.8067	-0.0137	0.7654	0.3101	0.102	1.277	-0.2094	0.8361	-13.7718	-5.086	12.0273
41	0.1464	0.0462	0.1331	0.0005	-0.0005	0.0028	-0.0841	0.7945	1.0056	-0.0526	-0.2663	-0.9229	-0.9322	1.094	0	0.8758	-0.0085	-0.077	1.3857	0.0247	0.971	-13.8544	6.2495	17.7506
42	-0.0417	0.1021	-0.0384	0.0656	0.0632	-0.1426	-0.1663	-0.1734	-0.7269	-0.4925	-0.0769	0.0844	0.2477	-0.2397	-0	0.6818	0.0887	-0.0842	1.0397	-0.179	0.7497	-21.4508	-4.6544	18.0028
43	0.166	-0.1368	-0.0115	0.0835	0.121	0.0983	-0.2374	1.2215	-0.1682	-0.3612	-0.1916	-0.3236	-0.1149	-0.3661	-0.0001	0.7313	0.1657	-0.0245	1.0935	-0.0831	0.7022	-25.633	-5.287	15.6995
44	0.5128	-0.3818	-0.1573	0.2525	0.2981	0.2632	-0.0823	1.0098	0.8954	0.2697	1.2991	-0.9021	-0.5218	0.4083	0.0101	0.6852	0.1888	-0.0726	0.9441	-0.1633	0.717	-26.819	10.5268	16.8403
45	0.1818	-0.2352	0.109	0.13	-0.2731	0.0018	-0.0408	0.0631	-0.2796	-0.5171	0.3491	-0.1732	0.3638	1.1039	-0	0.7797	0.0732	0.0126	1.022	0.1132	0.5602	-35.5379	9.1149	4.2507
46	0.5223	-0.2944	1.0598	0.107	-0.3641	2.148	-0.4266	0.277	-1.5914	-0.3732	0.1789	-0.4371	-0.352	0.126	-0.1472	0.6053	0.0762	0.09	0.3209	-0.1318	1.152	-76.3779	2.4913	25.1424
47	0.0287	0.0339	-0.0074	0.0565	0.0015	-0.0044	0.2072	-0.7596	-0.7143	0.6352	0.3889	0.8452	-0.3984	0.0254	-0	0.7731	-0.014	0.1064	0.8633	0.1986	1.0244	-76.7704	-1.2642	38.4846
48	1.3619	-0.7099	0.7456	0.8656	-0.0715	1.6791	-0.1584	-0.1645	-1.0422	-0.4405	1.935	1.8383	-1.3566	-1.1885	-0.0778	0.6329	-0.0438	-0.0906	0.658	0.3458	1.8045	-83.8072	-5.0373	30.3558
49	0.2378	-0.2157	-0.2477	1.0606	0.9766	1.2992	-0.6785	0.4521	-0.2392	0.5166	-0.0906	1.5184	0.6496	-0.2331	-0.1251	0.7808	0.017	-0.0106	0.9009	0.0179	1.6272	-88.5522	-2.8696	28.5001
50	0.519	-0.5762	0.1717	1.1168	-0.6796	0.9901	0.1794	0.0138	-0.3098	0.1304	0.5249	0.9687	-0.7721	-0.2785	0.0529	0.5522	0.0375	0.0247	0.5931	0.0108	1.0489	-86.5043	4.6253	29.049
51	0.8799	0.5682	0.0602	0.6314	0.2485	0.6983	0.1814	1.5447	-0.2827	0.0821	-0.2758	0.5445	-0.3444	0.3648	-0.0432	0.613	0.0021	-0.1517	0.4759	-0.2181	1.0784	-79.3314	1.1358	23.3372
52	0.4922	-0.2218	0.3674	0.0935	-0.1515	0.2086	0.0947	-0.3528	0.017	0.8215	0.4699	0.6413	-0.7565	-0.3722	0	0.9722	0.0789	0.1608	0.5464	0.1059	0.894	-71.921	5.4279	36.6706
53	2.2642	-0.474	-1.6907	0.0426	0.1866	1.5315	-0.0561	-1.3817	-0.57	0.7432	-0.2127	1.0369	0.8475	0.3773	-0.0057	0.9944	-0.0131	0.2407	0.5683	-0.0516	1.5582	-67.2658	-9.6913	36.6672

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 27 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 28 through 47 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 48 through 62 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 63 through 87 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 88 through 144 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 145 through 154 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 1 through 47 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 48 through 62 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 63 through 135 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 136 through 154 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 1 through 27 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 28 through 78 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 79 through 155 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 7 through 16 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 17 through 27 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 28 through 37 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 38 through 62 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 63 through 87 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 88 through 130 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 131 through 135 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 136 through 140 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 141 through 156 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid -3 through 10 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 11 through 17 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 18 through 26 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 27 through 37 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid -2 through 35 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 36 through 55 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid -3 through 10 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 11 through 17 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 18 through 37 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 0 through 10 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 11 through 26 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 27 through 35 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 36 through 44 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 45 through 55 )
37	X-RAY DIFFRACTION	37	chain 'I' and (resid -4 through 10 )
38	X-RAY DIFFRACTION	38	chain 'I' and (resid 11 through 26 )
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 27 through 38 )
40	X-RAY DIFFRACTION	40	chain 'J' and (resid 1 through 10 )
41	X-RAY DIFFRACTION	41	chain 'J' and (resid 11 through 17 )
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 18 through 26 )
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 27 through 35 )
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 36 through 44 )
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 45 through 55 )
46	X-RAY DIFFRACTION	46	chain 'K' and (resid -3 through 10 )
47	X-RAY DIFFRACTION	47	chain 'K' and (resid 11 through 17 )
48	X-RAY DIFFRACTION	48	chain 'K' and (resid 18 through 25 )
49	X-RAY DIFFRACTION	49	chain 'K' and (resid 26 through 37 )
50	X-RAY DIFFRACTION	50	chain 'L' and (resid 2 through 26 )
51	X-RAY DIFFRACTION	51	chain 'L' and (resid 27 through 35 )
52	X-RAY DIFFRACTION	52	chain 'L' and (resid 36 through 44 )
53	X-RAY DIFFRACTION	53	chain 'L' and (resid 45 through 55 )

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