PDB-4yo5: EAEC T6SS TssA-Cterminus

ID or keywords:

Entry

Database: PDB / ID: 4yo5

Title

EAEC T6SS TssA-Cterminus

Components

TssA

Keywords

TRANSPORT PROTEIN / Type VI secretion system / TssA

Function / homology

Type VI secretion system-associated, VCA0119 / Type VI secretion, EvfE, EvfF, ImpA, BimE, VC_A0119, VasJ / ImpA, N-terminal / ImpA, N-terminal, type VI secretion system / identical protein binding / ImpA N-terminal domain-containing protein / Type VI secretion protein

Function and homology information

Biological species

Escherichia coli 042 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 3.35 Å

Authors

Durand, E. / Zoued, A. / Spinelli, S. / Douzi, B. / Brunet, Y.R. / Bebeacua, C. / Legrand, P. / Journet, L. / Mignot, T. / Cambillau, C. / Cascales, E.

Citation

Journal: Nature / Year: 2016
Title: Priming and polymerization of a bacterial contractile tail structure.
Authors: Abdelrahim Zoued / Eric Durand / Yannick R Brunet / Silvia Spinelli / Badreddine Douzi / Mathilde Guzzo / Nicolas Flaugnatti / Pierre Legrand / Laure Journet / Rémi Fronzes / Tâm Mignot / ...
Abstract: Contractile tails are composed of an inner tube wrapped by an outer sheath assembled in an extended, metastable conformation that stores mechanical energy necessary for its contraction. Contraction ...

History

Deposition	Mar 11, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Feb 17, 2016	Provider: repository / Type: Initial release
Revision 1.1	Mar 9, 2016	Group: Database references
Revision 1.2	Jun 14, 2017	Group: Derived calculations / Source and taxonomy / Category: entity_src_gen / struct_conn Item: _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4yo5.cif.gz	596.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4yo5.ent.gz	525 KB	Display	PDB format
PDBx/mmJSON format	4yo5.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4yo5_validation.pdf.gz	517.3 KB	Display	wwPDB validaton report
Full document	4yo5_full_validation.pdf.gz	564.3 KB	Display
Data in XML	4yo5_validation.xml.gz	58.2 KB	Display
Data in CIF	4yo5_validation.cif.gz	78.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yo/4yo5 ftp://data.pdbj.org/pub/pdb/validation_reports/yo/4yo5	HTTPS FTP

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Related structure data

Related structure data	3282C 4yo3C C: citing same article (ref.)
Similar structure data	4906 2igt-2 1g3k-1 1key-1 9391 5ovu-1 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: TssA

B: TssA

C: TssA

D: TssA

E: TssA

F: TssA

G: TssA

H: TssA

I: TssA

J: TssA

K: TssA

L: TssA

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	112.280, 90.630, 120.090
Angle α, β, γ (deg.)	90.00, 101.96, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	TssA Mass: 14767.509 Da / Num. of mol.: 12 / Fragment: UNP residues 401-529 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli 042 (bacteria) / Gene: EC55989_3324 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B7LFT5, UniProt: D3GUX1*PLUS
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 146 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.4 Å³/Da / Density % sol: 64 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.8 Details: 300 nL of protein at 4.7 mg/mL with 100 nL of 20% PEG 8000, 0.2M Calcium Acetate, 0.1 M MES pH 6.8

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.987 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Jun 3, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.987 Å / Relative weight: 1
Reflection	Resolution: 3.35→46.2 Å / Num. obs: 33982 / % possible obs: 99 % / Redundancy: 4 % / B_iso Wilson estimate: 111.97 Å² / R_merge(I) obs: 0.12 / Net I/σ(I): 8.2
Reflection shell	Resolution: 3.35→3.45 Å / Redundancy: 4 % / R_merge(I) obs: 0.76 / Mean I/σ(I) obs: 2 / % possible all: 99

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Processing

Software

Name	Version	Classification
BUSTER	2.10.1	refinement
XDS		data reduction
XSCALE		data scaling
SHELXDE		phasing

Refinement

Method to determine structure:

SAD / Resolution: 3.35→46.2 Å / Cor.coef. F_o:F_c: 0.9211 / Cor.coef. F_o:F_c free: 0.8913 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R_free Blow DPI: 0.504

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2597	1698	5 %	RANDOM
R_work	0.2248	-	-	-
obs	0.2265	33971	99.32 %	-

Displacement parameters

B_iso mean: 105.33 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.3968 Å²	0 Å²	11.5407 Å²
2-	-	10.0991 Å²	0 Å²
3-	-	-	-9.7022 Å²

Refine analyze

Luzzati coordinate error obs: 0.852 Å

Refinement step

Cycle: 1 / Resolution: 3.35→46.2 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12109	0	0	146	12255

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.01	12253	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	1.17	16594	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		4467	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes		335	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes		1763	HARMONIC	5
X-RAY DIFFRACTION	t_it		12253	HARMONIC	20
X-RAY DIFFRACTION	t_nbd
X-RAY DIFFRACTION	t_omega_torsion	2.36
X-RAY DIFFRACTION	t_other_torsion	21.62
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		1620	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact		14321	SEMIHARMONIC	4

LS refinement shell

Resolution: 3.35→3.45 Å / Total num. of bins used: 17

	R_factor	Num. reflection	% reflection
R_free	0.271	145	4.99 %
R_work	0.2498	2761	-
all	0.2508	2906	-
obs	-	-	99.32 %

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	0.1432	0.0438	-0.05	0	0.0917	0.0323	0.0029	-0.0005	-0.0044	0.0031	0.0024	0.0029	-0.0039	-0.0068	-0.0053	-0.0131	-0.0387	0.0069	0.0151	-0.0188	0.0107	-18.5224	39.4943	36.1005
2	0.0926	0.1424	0.2794	0.0977	0.1507	0.4027	0.0037	0.008	-0.0014	-0.0043	-0.0008	0.0034	-0.0161	-0.0213	-0.0029	0.0224	-0.0402	-0.0164	-0.0024	0.0045	-0.0102	-13.2022	41.4503	28.2531
3	0.1087	0.1665	0.0411	0.0452	0.1832	0.0125	-0.0003	0.011	-0.0005	0.0015	0.0027	0.0017	0.0056	-0.0017	-0.0024	0.0082	-0.0721	-0.0069	-0.0184	0.0181	-0.0006	-9.9103	45.6302	36.9845
4	-0.034	-0.2702	0.002	0.0178	-0.0219	0.7382	0.0039	-0.0019	-0.0034	-0.0004	0.0014	-0.0063	-0.0042	0.0081	-0.0053	0.0343	-0.0418	0.006	-0.0116	0.0171	-0.0223	-1.4623	48.8135	38.5802
5	-0.0299	0.441	0.4812	0.4039	1.0915	1.0073	-0.0029	0.0066	-0.006	0.004	0.0026	0.0021	0.0152	-0.0101	0.0003	0.05	-0.0631	-0.0146	-0.0143	0.0224	-0.0217	-3.2875	47.6501	47.365
6	0.2344	0.1249	-0.5287	0.1125	-0.4568	-0.2326	0.0025	0.0066	-0.0124	0.0039	0.01	-0.0059	0.0137	0.0237	-0.0125	0.0214	-0.0276	-0.018	-0.0018	0.0243	0.0003	5.8293	47.9343	51.2976
7	0.0913	0.0418	-0.1938	0	-0.1394	0.0241	-0.0008	0.0025	0.001	0.0061	0.0017	0.0026	0.0065	-0.0026	-0.0009	-0.0058	-0.0066	0.0154	0.0051	0.0143	0.0056	-4.1049	49.7086	58.9658
8	0.102	0.342	0.0432	0.0468	0.4122	0.0137	-0.0005	-0.0033	0.0011	0.0002	0.0024	0.0103	0.0117	0.0017	-0.0019	0.036	-0.0517	-0.0584	-0.023	-0.069	-0.0121	11.8985	33.7883	3.599
9	-0.0774	0.0847	0.3064	0.0984	0.4156	0.5431	0.0036	0.0191	0.0039	-0.0011	0.0075	0.0007	-0.0063	-0.0018	-0.0111	0.0283	0.001	-0.0456	-0.0126	-0.0619	-0.0184	18.6835	40.5888	3.3911
10	0.3026	0.384	0.3743	0.2723	0.4426	0.1451	0	0.0017	0.0001	-0.0011	0.0085	-0.0112	0.0002	0.0092	-0.0086	0.0579	-0.0423	-0.0858	-0.077	-0.0545	0.0115	12.9082	40.5321	11.6881
11	0.3707	0.639	0.2356	0.4002	0.1004	0.0849	0.0056	-0.0096	0.0026	0.0186	0.0067	-0.0028	0.002	0.0126	-0.0123	0.0403	-0.0254	-0.0864	-0.0395	-0.0371	0.005	14.9155	44.4632	19.6727
12	0.0047	0.5005	0.168	0.5984	1.1856	1.205	0.0019	0.0147	-0.0023	0.0078	0.0091	-0.0166	0.0062	-0.0153	-0.011	0.0797	-0.015	-0.0931	-0.0681	0.0021	-0.0124	9.1953	38.5561	23.3622
13	0.1914	0.6907	-0.0606	0.7539	-0.4041	0.1584	-0.0031	-0.0071	0.006	0.0003	0.0083	0.0049	0.0108	0.017	-0.0052	0.0664	-0.0168	-0.088	-0.0117	0.0266	-0.0218	11.8298	39.1916	32.9062
14	0.0962	0.2065	-0.0353	0.0909	0.0091	-0.0193	-0.0019	-0.0017	-0.0043	-0.0004	-0.001	0.0001	0.0044	0.0041	0.0029	0.009	-0.0372	-0.0087	0.0042	-0.0081	-0.001	0.4978	34.2255	30.2392
15	0.1936	0.0743	0.0259	0	0.0847	0.0023	0.0002	0.0011	-0.0009	-0.0005	0.0011	0.0044	0.0028	-0.0043	-0.0013	-0.0263	-0.0182	0.0132	0.0255	-0.0138	0.0163	-27.709	77.4698	45.322
16	0.1781	-0.0124	-0.3794	0	-0.0749	0.2253	-0.0005	-0.0056	-0.0016	0.0078	0.0014	0.0014	0.0193	-0.0007	-0.0009	-0.0239	-0.0096	0.0284	0.0216	-0.012	0.0039	-19.7121	79.5833	50.5014
17	0.3725	0.4258	-0.1152	0.008	0.0076	-0.0655	0.0018	-0.0126	0.007	-0.0015	-0.0033	0.0039	-0.0076	0.0018	0.0015	-0.0574	-0.0328	0.0334	0.023	-0.011	0.0422	-18.0849	76.5847	40.9899
18	0.4725	0.4841	0.2267	0.2599	0.1986	0.0749	0.0028	0.0079	0.0035	-0.0015	0.0066	-0.0089	-0.0019	0.0127	-0.0094	-0.0633	-0.0211	0.0168	0.0192	-0.012	0.0445	-10.4363	77.9024	36.0993
19	0.1431	0.4676	0.5658	0.0062	0.1722	0.6109	0.0055	-0.0105	0.0031	0.0024	-0.0022	0.0031	-0.0017	-0.0289	-0.0034	-0.0062	0.0025	-0.0466	0.0021	0.0152	-0.006	-15.9054	76.4377	28.6733
20	-0.3521	-0.0562	0.8717	0.0008	-0.4148	0.3851	0.0064	0.0057	0.003	-0.0054	0.0067	-0.0026	-0.0096	0.0116	-0.013	0.0062	0.0265	-0.0117	-0.0187	0.0354	-0.0095	-10.3682	80.1131	21.3346
21	-0.0001	0.084	0.0804	0	0.0017	0.035	0.001	-0.0014	0.0016	-0.0052	-0.0026	0.0019	-0.0029	-0.0047	0.0016	-0.0055	0.0063	-0.0086	0.0092	-0.0171	0.0021	-19.9805	73.148	18.1225
22	0.0036	0.0396	0.1946	0	0.4181	0.0824	-0.0023	0.0074	0.0022	-0.0034	0.0047	0.0011	0.0093	0.0008	-0.0024	-0.0002	-0.0183	-0.0135	0.013	-0.0317	0.0026	-19.5945	57.1655	6.1624
23	0.3959	0.6175	-0.009	0.254	-0.0277	-0.0216	-0.0025	-0.0048	-0.0077	0.0016	-0.0027	0.0034	0.0147	-0.0013	0.0052	0.0025	-0.0159	-0.0101	-0.0015	-0.0108	0.0217	-19.6688	58.4912	15.7596
24	-0.078	0.2313	0.3418	0.2377	0.2982	0.1483	-0.0015	0.0054	0.0028	0.0079	-0.0031	0.0121	0.009	-0.0114	0.0045	0.0364	-0.0011	-0.0592	0.0053	-0.0232	-0.0389	-11.0989	61.357	10.9091
25	-0.0416	-0.2986	0.0294	0.0009	0.3033	0.6497	-0.0013	-0.0076	0.0031	-0.0048	0.0018	-0.006	-0.0051	0.0216	-0.0006	0.0578	0.0608	-0.0717	-0.0015	0.0054	-0.0588	-4.4625	67.0441	14.3396
26	0.0544	0.1207	0.2917	0.2336	0.4363	0.6585	-0.0091	0.014	-0.0105	-0.0042	0.0053	-0.0031	0.0196	-0.0004	0.0038	0.0761	-0.0087	-0.1021	-0.0301	0.0736	-0.0572	-2.3439	68.7061	5.7365
27	-0.8879	-0.8378	1.9194	0.0276	0.072	1.7866	0.0042	-0.0176	0.0132	0.002	-0.0032	0.0044	-0.0023	0.0106	-0.001	0.0818	0.0203	-0.1305	-0.0128	0.0109	-0.0491	3.001	76.9214	6.5203
28	-0.0349	0.0328	0.0631	0	0.0896	0.1821	0	0.0053	0.0043	-0.0014	0.0009	0.0023	-0.0011	-0.0035	-0.0009	0.0196	-0.0082	-0.0148	0.0075	-0.0152	-0.0241	4.0544	70.1522	-4.1313
29	0.2049	0.165	-0.1596	0	0.1369	0.0168	-0.0002	-0.0076	-0.0026	0.0045	0	-0.0006	-0.0082	-0.0015	0.0002	-0.0361	-0.0368	0.0341	0.0216	-0.0144	0.0247	-8.8655	64.8452	71.7027
30	0.6451	-0.0169	-0.3242	0.0018	-0.104	-0.0423	-0.0034	0.0055	0.0129	-0.0054	-0.0077	0.0106	-0.0103	-0.0128	0.0111	-0.0224	-0.0364	0.0282	0.0014	0.0151	0.0243	-11.1427	62.7455	62.5003
31	0.3746	0.2997	-0.1128	0.0112	0.0297	0.1092	-0.002	-0.0023	-0.007	-0.0064	0.0013	0.0064	0.0054	-0.008	0.0007	-0.0415	-0.0748	0.043	0.0325	0.0834	0.0035	-1.5373	65.3582	64.0123
32	0.4092	-0.4886	0.1144	0.0185	-0.1171	0.0988	-0.002	0.0111	-0.0133	-0.0061	-0.0053	0.0102	-0.008	0.0101	0.0072	-0.0179	-0.0431	0.0238	0.0197	0.0331	-0.0071	5.3717	63.4332	58.2708
33	1.8619	0.9815	-0.7383	0.1495	-0.0892	-0.2785	-0.0011	-0.016	0.0031	0.0104	0.0022	0.0053	0.0238	-0.0139	-0.0011	-0.0388	-0.0771	0.0309	0.0165	0.0822	0.0215	10.7726	64.1513	65.5165
34	0.5196	0.0954	-1.0004	0	0.0453	-0.3383	0.004	0.0117	-0.0237	-0.0023	0.0041	-0.0003	0.0159	0.0049	-0.0081	-0.0412	-0.0084	0.0607	0.0175	0.0532	0.0432	18.9658	59.6499	62.2562
35	0.0216	0.0802	0.1271	0	0.0398	0.151	0.0006	-0.006	-0.0056	0.0026	-0.0018	-0.0059	0.0033	-0.0028	0.0012	0.0066	-0.011	-0.0183	0.009	-0.0007	-0.0071	19.9255	67.2103	72.3109
36	0.0763	-0.1209	-0.1869	0	0.1231	0.1047	-0.0009	0.0043	-0.0012	-0.009	0.0024	-0.0011	0.0016	-0.0019	-0.0015	-0.0056	-0.0011	0.0201	0.021	-0.0311	-0.0026	52.732	51.3373	7.4569
37	0.2367	0.2	-0.3247	0.0573	0.0011	0.1706	-0.0024	0.0055	0.0139	-0.0155	0.0026	0.0064	-0.0063	0.0092	-0.0002	-0.0199	-0.0064	0.0234	0.0283	-0.0374	0.004	53.2354	59.2841	13.147
38	0.2065	0.0671	-0.3286	0	0.2337	0.0346	0.0012	-0.0105	-0.0025	0.0052	-0.0007	-0.0068	0.0056	0.0175	-0.0005	-0.0303	0.0113	0.0415	0.0285	-0.0829	-0.005	44.5649	53.8851	13.5803
39	-0.2609	-0.2619	0.5705	0.091	1.0661	0.4546	-0.0017	-0.0031	0.0003	0.0027	0.0007	-0.0016	0.0053	0.0032	0.001	-0.0005	0.0232	-0.0202	0.0093	-0.1409	-0.0149	38.3869	54.2562	20.3589
40	0.0293	0.4223	0.6691	0.5493	0.9857	0.4091	-0.0054	0.002	-0.017	-0.0103	0.0079	-0.0046	0.0121	0.0129	-0.0025	0.0217	0.0184	-0.0792	0.0003	-0.0977	-0.0164	35.7763	45.9873	17.6097
41	-0.0936	-0.0527	0.2026	0.7826	0.5391	0.1738	-0.0009	-0.0214	-0.0105	0.0007	-0.0058	0.0099	0.007	0.0088	0.0067	0.0279	-0.0166	-0.0589	-0.0102	-0.0714	-0.0061	30.6605	42.893	25.5106
42	-0.031	-0.0137	0.0698	0.0388	0.1329	0.031	0.0012	-0.0016	-0.008	0.0019	-0.0032	-0.0019	0.0036	-0.0017	0.002	0.002	0.0082	-0.0147	0.0023	-0.0406	0.0059	28.8286	37	14.4301
43	0.3166	-0.012	-0.144	0	0.1422	-0.0347	0.0001	-0.005	-0.0003	0.0032	-0.0024	0.0032	-0.0029	-0.0076	0.0023	-0.0117	-0.0057	0.014	0.0097	-0.045	0.0067	4.4731	101.803	64.8149
44	-0.1319	0.1371	0.3232	0.1137	0.3945	0.4872	0.0042	-0.018	-0.0118	0.0094	-0.0003	-0.0029	-0.0007	0.0029	-0.0039	0.0086	-0.0004	0.0088	-0.0013	-0.0639	0.0019	13.5903	99.4022	62.0748
45	0.2479	0.2501	-0.1184	0.1093	0.1949	-0.0613	0.0009	-0.01	0.003	0	-0.0041	-0.0017	-0.0164	0.0061	0.0032	-0.0503	0.0713	0.0581	-0.0076	-0.0582	0.0585	6.119	95.4282	56.456
46	0.697	-0.0395	-0.0091	0	-0.4066	-0.0351	0.0023	0.0063	-0.0149	-0.0127	-0.0015	-0.0033	-0.0053	0.0097	-0.0008	-0.0744	0.0821	0.0802	0.0142	-0.0114	0.0642	7.0111	92.0489	47.9486
47	1.4071	0.2162	-0.2548	0.0064	-0.2193	-0.1449	0.0062	-0.0367	0.0009	-0.0218	-0.0081	0.0082	-0.0188	-0.0181	0.0019	-0.078	0.0654	0.0528	0.0104	-0.0095	0.0689	-1.8496	93.6101	47.0516
48	0.7733	-1.2421	-0.8389	0.367	-0.0298	-0.3873	-0.0054	0.0108	-0.0009	-0.0095	0.0073	0.0121	-0.0126	0.0164	-0.0018	-0.0063	0.0302	0.0341	-0.0072	0.0112	0.0332	-2.913	93.1511	37.1929
49	0.1144	-0.0601	-0.0781	0.0443	0.0827	-0.0382	-0.0004	-0.0037	0.0044	-0.0013	-0.0009	0.0034	-0.0052	-0.0028	0.0013	-0.0233	-0.0085	0.0256	0.0123	-0.0163	0.021	-13.2809	91.9306	44.2819
50	0.0263	-0.0658	-0.0403	0.07	0.3043	0.0864	0.0001	-0.0008	-0.0014	-0.0041	-0.003	-0.0047	-0.0006	0.0039	0.0029	0.0058	-0.0072	-0.0048	0.0219	-0.0461	-0.014	20.2638	62.053	-13.5641
51	0.0919	0.1531	0.1253	0.2777	0.3946	0.1649	-0.0007	-0.0012	-0.0138	-0.0022	-0.0009	-0.0104	0.0074	0.0037	0.0017	0.0077	-0.0232	-0.0287	0.0056	-0.0249	-0.0141	13.6247	58.6638	-7.2839
52	0.2481	0.2564	0.0688	0.1496	0.3002	0.2021	-0.0027	0.0053	0.0005	-0.0106	0.0011	0.0003	-0.0002	-0.0006	0.0016	0.035	-0.0347	-0.0227	0.0087	-0.0245	-0.0362	19.9996	65.6731	-3.6043
53	0.2296	0.3564	-0.0649	0.1885	0.005	-0.016	-0.0005	-0.0098	-0.0003	0.0006	-0.0054	0.0078	0.0008	0.0018	0.006	0.0099	-0.0084	-0.0046	0.0054	-0.0146	-0.0179	18.578	70.5871	4.0154
54	0.3271	0.6373	0.3721	0.324	0.539	0.6064	-0.0028	0.0117	0.0077	-0.0131	0.0037	0.0066	-0.013	-0.0014	-0.0009	0.0388	-0.0633	-0.04	0.0177	0.0129	-0.0456	24.4785	76.5976	0.4897
55	-0.0003	-0.2231	-0.0333	0	-0.3475	0.3202	-0.0034	-0.0005	0.0214	-0.0188	-0.0056	0.0249	-0.0077	-0.0062	0.009	0.0445	-0.0125	-0.0146	-0.0041	0.018	-0.0195	22.5792	84.7247	5.9076
56	0.0476	0.0379	-0.1108	0	-0.0099	-0.0149	-0.0011	0.0044	0.0066	-0.002	-0.0002	0.0036	-0.0032	0.0013	0.0013	0.0088	-0.0344	-0.0034	0.0175	0.0049	-0.0223	33.4617	84.1062	-0.45
57	0.093	0.392	-0.2348	0.1652	0.6889	0.1456	-0.0074	-0.0063	0.0154	0.0155	0.0008	-0.0017	-0.0031	0.0007	0.0066	0.0268	-0.0556	-0.0224	-0.0245	-0.0398	-0.0103	44.8897	105.845	45.6586
58	0.6499	0.098	0.4814	0.2414	0.3016	0.2549	-0.0037	0.0033	-0.0108	0.0052	0.0073	-0.0094	0.0071	0.0177	-0.0037	0.0234	-0.0227	-0.0096	-0.0181	0.0033	0.0053	47.2143	98.4941	39.6285
59	0.4557	0.1066	-0.4154	0.177	0.245	0.0324	-0.0115	0.0208	0.0319	-0.0068	0.0125	-0.0015	-0.0096	0.0048	-0.001	0.0124	-0.1102	0.0693	-0.0396	-0.0419	0.0188	37.4558	99.0597	42.5281
60	-0.2099	-0.0093	0.424	0.0569	0.4938	0.6995	-0.0118	0.0259	0.0004	0.0022	0.0034	0.0175	0.0124	0.0112	0.0084	0.0301	-0.0699	-0.0341	-0.0229	-0.0476	-0.0131	30.3464	95.1452	38.2739
61	0.6328	-0.7599	-0.9702	0.0764	0.7675	0.2922	-0.0057	0.0051	0.0056	-0.0093	0.0064	0.007	-0.0117	0.0052	-0.0007	-0.0041	0.012	0.0398	-0.0302	-0.0102	0.0259	25.2505	101.387	42.3548
62	0.2887	0.162	0.2173	0.1714	-0.146	0.0791	-0.0016	0.0211	-0.0003	-0.0002	-0.0043	0.0117	0.0051	-0.0046	0.006	-0.0152	0.0178	-0.0392	-0.0063	0.0353	0.0152	16.9891	100.848	36.9238
63	0.0101	-0.0024	-0.0302	0.036	0.1407	0.0597	0.0017	0.0038	0.0034	-0.0051	0.0018	-0.0016	-0.0052	-0.0008	-0.0035	0.0078	-0.0136	0.0237	-0.0101	-0.0306	0.0193	16.0657	106.173	48.3401
64	0.078	0.3317	0.076	0.1128	0.3021	0.1231	-0.0062	0.0012	0.014	0.0051	0.007	-0.0043	0.0017	0.0104	-0.0008	0.0065	-0.0191	-0.0051	0.0107	-0.0363	-0.0215	32.2861	83.6783	75.1863
65	0.0671	-0.0866	-0.1662	0.05	0.2477	0.0734	-0.0007	-0.0011	0.0269	0.0052	-0.0002	0.0083	-0.01	-0.0048	0.0009	-0.0119	-0.0082	0.0261	-0.0034	-0.0098	0.0099	23.044	82.4511	72.8428
66	0.1676	-0.0347	-0.2687	0.1041	0.0392	-0.0912	-0.0025	-0.0162	0.0082	0.0065	-0.0031	0.0056	0.0001	-0.0003	0.0055	-0.0165	-0.0389	0.0492	0.0053	0.0417	-0.0028	29.8859	79.1219	66.0405
67	0.4155	-0.0539	-0.1972	0.0012	-0.47	-0.1022	0.0016	0.0292	-0.0069	-0.0073	0.0063	0.0069	-0.0007	0.0016	-0.0079	-0.0533	0.0001	-0.0209	0.0147	0.0449	0.0259	28.5247	73.1863	59.1861
68	3.068	-1.504	-2.2893	0.0191	-1.4679	-0.9657	-0.0023	-0.0055	-0.0038	-0.0007	0.0092	-0.0052	0.0089	0.008	-0.0069	-0.0892	0.1006	0.0607	-0.0315	0.0521	0.0999	37.2282	71.1562	59.5935
69	0.4745	0.1622	0.9902	0.0804	-0.4607	0.3982	0.0005	0.0216	-0.0155	-0.0042	-0.0082	0.0087	0.0228	-0.0099	0.0077	-0.0095	-0.0013	-0.0445	-0.0089	0.0067	0.0051	37.6194	62.7408	54.6806
70	0.206	-0.0836	-0.0584	0	0.05	-0.0194	0.0001	-0.0064	-0.0019	0.0025	-0.0012	-0.004	0.0022	0.0045	0.0011	-0.0147	-0.0062	-0.0052	0.0199	0.001	0.0003	48.4486	69.0068	56.5589
71	0.3901	0.1458	-0.1959	0.0702	0.1327	0.0052	-0.0003	-0.0016	0.0043	0.0006	0.0028	-0.0102	-0.0019	0.0028	-0.0025	-0.0065	-0.0254	0.0192	0.0276	0	-0.006	52.8333	86.1478	5.9901
72	0.0668	-0.0901	-0.1482	0.1314	0.3449	0.2332	-0.0017	0.0038	-0.0065	0.0048	0.0055	-0.0077	0.0114	0.012	-0.0038	0.0122	-0.017	0.0209	0.02	-0.0225	-0.0155	46.9422	78.6247	4.0411
73	0.0543	0.0419	-0.1551	0	0.2402	0.2555	-0.0019	0.0156	0.0059	-0.0012	0.0012	-0.0053	0.006	-0.0071	0.0007	0.0169	-0.0703	0.0415	0.0414	-0.0235	-0.0719	44.4627	84.3346	12.1756
74	-0.3074	0.3419	0.6929	0.3747	0.4891	0.3074	0.0011	0.0017	-0.0027	-0.0029	0.001	0.0033	0.0006	-0.0037	-0.002	0.0062	-0.1218	-0.0001	0.0261	-0.04	-0.0283	36.1968	84.5527	16.0861
75	0.1068	-0.3472	-0.2882	0	0.1611	0.5174	-0.0059	0.0071	0.0262	-0.0148	0.0086	0.0063	-0.009	0.0096	-0.0026	0.0208	-0.0951	0.0016	0.0307	-0.0119	-0.054	38.5385	92.8221	19.1376
76	-0.062	0.9577	0.3317	0.6033	-0.5097	0.1433	0.0058	0.0124	0.0046	0.0048	-0.0089	0.0044	-0.0135	-0.014	0.0031	0.0307	-0.0735	-0.0327	0.0088	-0.0035	-0.0228	29.6488	96.5402	21.6093
77	0.0439	0.24	-0.0207	0.104	0.0144	-0.0107	0.0012	0.0008	0.0023	-0.0053	0	-0.003	-0.0128	-0.0011	-0.0012	0.0153	-0.05	-0.0072	0.0049	-0.0136	-0.0028	39.9641	101.919	26.4622
78	0.2911	0.2217	-0.1332	0.0349	0.0308	-0.0695	0.0021	0.0006	-0.0062	-0.0074	-0.0017	-0.011	-0.0052	0.0028	-0.0004	-0.0315	-0.0391	0.0329	0.019	-0.0277	0.0198	62.8388	76.0515	43.7588
79	0.0658	0.1879	0.2221	0.3623	0.4664	0.179	0.0046	-0.0083	0.0083	-0.0151	-0.003	-0.0052	-0.0225	0.0022	-0.0017	-0.0031	-0.0402	0.0062	0.0199	-0.0281	-0.0064	55.0442	80.2549	48.0845
80	-0.0328	-0.2359	0.0623	0	0.2808	0.3465	0.0021	-0.0007	0.0005	0.0045	0.0016	-0.0059	-0.0044	0.0027	-0.0037	-0.0526	0.0164	0.0124	0.0514	-0.0596	-0.0064	53.061	73.0527	41.0508
81	0.5954	-0.0771	-0.7229	0.0536	-0.1279	0.1274	0.0025	0.0005	-0.0144	0.0084	0.0005	-0.0006	0.003	-0.0065	-0.003	-0.0449	0.033	0.0222	0.0308	-0.0667	0.0259	45.1047	68.5285	40.163
82	0.1542	-1.3736	-0.3975	0.289	1.0925	0.3164	0.006	0.0132	-0.0139	-0.005	0.0061	-0.0089	0.0021	0.0104	-0.0121	-0.0291	0.084	0.0187	0.0173	-0.1252	0	49.8815	62.0661	36.0268
83	0.0502	-0.2	-0.1173	0.2282	0.0928	-0.0123	0.005	-0.0142	-0.0239	0.0107	-0.0035	-0.0003	0.0114	-0.0069	-0.0016	-0.0031	-0.0042	0.0022	0.0093	-0.0599	0.0227	43.6259	54.4275	36.5081
84	0.1144	-0.0695	-0.1169	0.0032	0.1116	-0.0434	0.0004	-0.0001	-0.0044	0.0048	0.0007	-0.0019	0.0084	0.0027	-0.0011	-0.0235	0.006	0.0134	0.0228	-0.0316	0.016	53.1988	53.914	28.1483

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{A\|399 - A\|413}
2	X-RAY DIFFRACTION	2	{A\|414 - A\|431}
3	X-RAY DIFFRACTION	3	{A\|432 - A\|450}
4	X-RAY DIFFRACTION	4	{A\|451 - A\|471}
5	X-RAY DIFFRACTION	5	{A\|472 - A\|497}
6	X-RAY DIFFRACTION	6	{A\|498 - A\|519}
7	X-RAY DIFFRACTION	7	{A\|520 - A\|529}
8	X-RAY DIFFRACTION	8	{B\|399 - B\|413}
9	X-RAY DIFFRACTION	9	{B\|414 - B\|431}
10	X-RAY DIFFRACTION	10	{B\|432 - B\|450}
11	X-RAY DIFFRACTION	11	{B\|451 - B\|471}
12	X-RAY DIFFRACTION	12	{B\|472 - B\|497}
13	X-RAY DIFFRACTION	13	{B\|498 - B\|519}
14	X-RAY DIFFRACTION	14	{B\|520 - B\|529}
15	X-RAY DIFFRACTION	15	{C\|399 - C\|413}
16	X-RAY DIFFRACTION	16	{C\|414 - C\|431}
17	X-RAY DIFFRACTION	17	{C\|432 - C\|450}
18	X-RAY DIFFRACTION	18	{C\|451 - C\|471}
19	X-RAY DIFFRACTION	19	{C\|472 - C\|497}
20	X-RAY DIFFRACTION	20	{C\|498 - C\|519}
21	X-RAY DIFFRACTION	21	{C\|520 - C\|529}
22	X-RAY DIFFRACTION	22	{D\|399 - D\|413}
23	X-RAY DIFFRACTION	23	{D\|414 - D\|431}
24	X-RAY DIFFRACTION	24	{D\|432 - D\|450}
25	X-RAY DIFFRACTION	25	{D\|451 - D\|471}
26	X-RAY DIFFRACTION	26	{D\|472 - D\|497}
27	X-RAY DIFFRACTION	27	{D\|498 - D\|519}
28	X-RAY DIFFRACTION	28	{D\|520 - D\|529}
29	X-RAY DIFFRACTION	29	{E\|399 - E\|413}
30	X-RAY DIFFRACTION	30	{E\|414 - E\|431}
31	X-RAY DIFFRACTION	31	{E\|432 - E\|450}
32	X-RAY DIFFRACTION	32	{E\|451 - E\|471}
33	X-RAY DIFFRACTION	33	{E\|472 - E\|497}
34	X-RAY DIFFRACTION	34	{E\|498 - E\|519}
35	X-RAY DIFFRACTION	35	{E\|520 - E\|529}
36	X-RAY DIFFRACTION	36	{F\|399 - F\|413}
37	X-RAY DIFFRACTION	37	{F\|414 - F\|431}
38	X-RAY DIFFRACTION	38	{F\|432 - F\|450}
39	X-RAY DIFFRACTION	39	{F\|451 - F\|471}
40	X-RAY DIFFRACTION	40	{F\|472 - F\|497}
41	X-RAY DIFFRACTION	41	{F\|498 - F\|519}
42	X-RAY DIFFRACTION	42	{F\|520 - F\|529}
43	X-RAY DIFFRACTION	43	{G\|399 - G\|413}
44	X-RAY DIFFRACTION	44	{G\|414 - G\|431}
45	X-RAY DIFFRACTION	45	{G\|432 - G\|450}
46	X-RAY DIFFRACTION	46	{G\|451 - G\|471}
47	X-RAY DIFFRACTION	47	{G\|472 - G\|497}
48	X-RAY DIFFRACTION	48	{G\|498 - G\|519}
49	X-RAY DIFFRACTION	49	{G\|520 - G\|529}
50	X-RAY DIFFRACTION	50	{H\|399 - H\|413}
51	X-RAY DIFFRACTION	51	{H\|414 - H\|431}
52	X-RAY DIFFRACTION	52	{H\|432 - H\|450}
53	X-RAY DIFFRACTION	53	{H\|451 - H\|471}
54	X-RAY DIFFRACTION	54	{H\|472 - H\|497}
55	X-RAY DIFFRACTION	55	{H\|498 - H\|519}
56	X-RAY DIFFRACTION	56	{H\|520 - H\|529}
57	X-RAY DIFFRACTION	57	{I\|399 - I\|413}
58	X-RAY DIFFRACTION	58	{I\|414 - I\|431}
59	X-RAY DIFFRACTION	59	{I\|432 - I\|450}
60	X-RAY DIFFRACTION	60	{I\|451 - I\|471}
61	X-RAY DIFFRACTION	61	{I\|472 - I\|497}
62	X-RAY DIFFRACTION	62	{I\|498 - I\|519}
63	X-RAY DIFFRACTION	63	{I\|520 - I\|529}
64	X-RAY DIFFRACTION	64	{J\|399 - J\|413}
65	X-RAY DIFFRACTION	65	{J\|414 - J\|431}
66	X-RAY DIFFRACTION	66	{J\|432 - J\|450}
67	X-RAY DIFFRACTION	67	{J\|451 - J\|471}
68	X-RAY DIFFRACTION	68	{J\|472 - J\|497}
69	X-RAY DIFFRACTION	69	{J\|498 - J\|519}
70	X-RAY DIFFRACTION	70	{J\|520 - J\|529}
71	X-RAY DIFFRACTION	71	{K\|399 - K\|413}
72	X-RAY DIFFRACTION	72	{K\|414 - K\|431}
73	X-RAY DIFFRACTION	73	{K\|432 - K\|450}
74	X-RAY DIFFRACTION	74	{K\|451 - K\|471}
75	X-RAY DIFFRACTION	75	{K\|472 - K\|497}
76	X-RAY DIFFRACTION	76	{K\|498 - K\|519}
77	X-RAY DIFFRACTION	77	{K\|520 - K\|529}
78	X-RAY DIFFRACTION	78	{L\|399 - L\|413}
79	X-RAY DIFFRACTION	79	{L\|414 - L\|431}
80	X-RAY DIFFRACTION	80	{L\|432 - L\|450}
81	X-RAY DIFFRACTION	81	{L\|451 - L\|471}
82	X-RAY DIFFRACTION	82	{L\|472 - L\|497}
83	X-RAY DIFFRACTION	83	{L\|498 - L\|519}
84	X-RAY DIFFRACTION	84	{L\|520 - L\|529}

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