PDB-4y7o: T6SS protein TssM C-terminal domain (869-1107) from EAEC

ID or keywords:

Entry

Database: PDB / ID: 4y7o

Title

T6SS protein TssM C-terminal domain (869-1107) from EAEC

Components

Type VI secretion protein IcmF
Type VI secretion system protein VasD

Keywords

SIGNALING PROTEIN / Type 6 secretion system / Alpha-beta fold / periplasmic protein

Function / homology

Function and homology information

metal ion binding
Similarity search - Function

Biological species

Escherichia coli 1-176-05_S3_C1 (bacteria)

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.24 Å

Authors

Nguyen, V.S. / Spinelli, S. / Durand, E. / Roussel, A. / Cambillau, C.

Citation

Journal: Nature / Year: 2015
Title: Biogenesis and structure of a type VI secretion membrane core complex.
Authors: Eric Durand / Van Son Nguyen / Abdelrahim Zoued / Laureen Logger / Gérard Péhau-Arnaudet / Marie-Stéphanie Aschtgen / Silvia Spinelli / Aline Desmyter / Benjamin Bardiaux / Annick ...
Abstract: Bacteria share their ecological niches with other microbes. The bacterial type VI secretion system is one of the key players in microbial competition, as well as being an important virulence ...

History

Deposition	Feb 15, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Aug 5, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jan 10, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4y7o.cif.gz	296.1 KB	Display	PDBx/mmCIF format
PDB format	pdb4y7o.ent.gz	239.7 KB	Display	PDB format
PDBx/mmJSON format	4y7o.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4y7o_validation.pdf.gz	452.8 KB	Display	wwPDB validaton report
Full document	4y7o_full_validation.pdf.gz	463.2 KB	Display
Data in XML	4y7o_validation.xml.gz	31.6 KB	Display
Data in CIF	4y7o_validation.cif.gz	45 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/y7/4y7o ftp://data.pdbj.org/pub/pdb/validation_reports/y7/4y7o	HTTPS FTP

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Related structure data

Related structure data	2927C 2928C 4y7lSC 4y7mC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3pc8-d 1mvf-d 1i36-d 2j3s-1 4im6-2 4nu3-3 2y3m-d 5b0b-d 6t5z-d 4s3l-2 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: Type VI secretion protein IcmF

B: Type VI secretion protein IcmF

C: Type VI secretion system protein VasD

D: Type VI secretion system protein VasD

hetero molecules

87.2 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Type VI secretion protein IcmF

C: Type VI secretion system protein VasD

hetero molecules

defined by author&software
43.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Type VI secretion protein IcmF

D: Type VI secretion system protein VasD

hetero molecules

defined by author&software
43.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	85.470, 85.470, 256.370
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	92
Space group name H-M	P4₁2₁2

#1: Protein	Type VI secretion protein IcmF Mass: 26508.033 Da / Num. of mol.: 2 / Fragment: UNP residues 868-1107 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli 1-176-05_S3_C1 (bacteria) Gene: AB98_0769 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A017IZH1, UniProt: A0A0M3KL17*PLUS
#2: Protein	Type VI secretion system protein VasD Mass: 16975.258 Da / Num. of mol.: 2 / Fragment: UNP residues 25-178 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: EA 17.2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: H4VA93
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 379 / 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: 2.6 Å³/Da / Density % sol: 53 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 4.75 / Details: 0.05M ZnCl2, 15% PEG6000 and 0.1 NaAc pH 4.75.

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Data collection

Diffraction	Mean temperature: 100 K / Ambient temp details: 1 crystal
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.93 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Nov 29, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.93 Å / Relative weight: 1
Reflection	Resolution: 2.24→50 Å / Num. all: 46408 / Num. obs: 46408 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 10 % / B_iso Wilson estimate: 54.15 Å² / R_merge(I) obs: 0.067 / Net I/σ(I): 21.5
Reflection shell	Resolution: 2.24→2.3 Å / Redundancy: 10 % / R_merge(I) obs: 0.73 / Mean I/σ(I) obs: 3.1 / % possible all: 98.4

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4Y7L

4y7l

Resolution: 2.24→49.34 Å / Cor.coef. F_o:F_c: 0.9344 / Cor.coef. F_o:F_c free: 0.927 / SU R Cruickshank DPI: 0.232 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.246 / SU R_free Blow DPI: 0.182 / SU R_free Cruickshank DPI: 0.179

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2244	2321	5 %	RANDOM
R_work	0.2036	-	-	-
obs	0.2047	46407	99.2 %	-

Displacement parameters

B_iso mean: 61.99 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.9137 Å²	0 Å²	0 Å²
2-	-	-4.9137 Å²	0 Å²
3-	-	-	9.8273 Å²

Refine analyze

Luzzati coordinate error obs: 0.321 Å

Refinement step

Cycle: 1 / Resolution: 2.24→49.34 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5518	0	4	379	5901

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.01	5643	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	1.19	7711	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		1848	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes		128	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes		828	HARMONIC	5
X-RAY DIFFRACTION	t_it		5643	HARMONIC	20
X-RAY DIFFRACTION	t_nbd		2	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_omega_torsion	3.61
X-RAY DIFFRACTION	t_other_torsion	19.66
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		758	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		6450	SEMIHARMONIC	4

LS refinement shell

Resolution: 2.24→2.3 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.2527	151	5.01 %
R_work	0.2209	2864	-
all	0.2224	3015	-
obs	-	-	99.2 %

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	0.1563	-0.283	0.0775	0.4003	0.1307	0	0.0001	0.0043	-0.0058	-0.0028	0.0027	0.0011	0.0062	-0.0016	-0.0028	-0.0664	-0.0564	-0.0073	-0.0304	-0.0696	0.0896	22.0968	-24.0964	-0.7914
2	0.9086	0.1668	0.049	0.2131	0.2248	0.0409	0.0051	-0.0072	-0.0574	0.0241	0.0012	0.0035	0.0173	-0.0028	-0.0063	-0.0308	-0.1399	-0.0292	-0.0572	0.0353	0.1092	34.77	-14.4073	15.0379
3	0	0.0575	0.1064	0.0457	0.1513	0.0206	-0.0016	-0.0041	0.0012	-0.0049	0.005	0.0016	-0.0003	-0.0008	-0.0034	-0.0106	-0.0498	0.0409	-0.0602	-0.0531	0.0641	38.397	-11.9776	4.8041
4	0.1253	0.0697	-0.1584	0.0054	0.2296	0.0261	-0.0005	0.011	0	0.0033	-0.0047	-0.0094	0.0071	-0.0017	0.0052	-0.0763	-0.107	0.062	0.0054	-0.0534	0.0593	33.8428	-15.3321	-3.257
5	0.0674	0.0587	0.109	0	0.0158	0	0.0005	0.0056	-0.0031	-0.0049	0.0002	-0.002	-0.0042	-0.0009	-0.0007	-0.0197	-0.0404	-0.0154	0.008	-0.0265	0.0035	24.7222	-13.0637	-8.526
6	0	0.0865	0.0146	0.1534	-0.2672	0.0639	0.0006	0.0001	0.0019	-0.0001	-0.0005	-0.0012	-0.0067	-0.0011	-0.0001	-0.007	-0.0408	-0.0314	-0.0036	0.0084	0.0131	23.901	-5.2759	-6.1704
7	0.0018	0.1957	0.1284	0	-0.0079	0	0.0017	0.0023	-0.0004	-0.0116	-0.0035	0.0028	-0.0032	-0.0017	0.0017	-0.0246	-0.0238	-0.018	0.0081	-0.0179	0.0245	14.349	-15.1016	-9.6681
8	0.2473	-0.4476	0.9373	1.1898	0.6665	0.5018	0.0017	0.0027	-0.023	-0.0022	0.0151	0.0417	-0.0287	0.0164	-0.0168	-0.068	-0.1233	-0.0054	0.0112	-0.0354	0.0525	30.2129	-6.3834	3.5547
9	0.0421	0.0779	-0.2896	0.148	-0.2775	0.1494	-0.0037	0.0102	-0.0159	0.0076	0.0008	-0.0086	-0.0227	-0.0085	0.0029	0.0272	-0.062	0.075	0.0255	-0.0125	-0.0583	41.9949	11.5643	13.1666
10	0.6087	0.2655	-0.1987	0.1577	-0.1844	0.0096	-0.0036	-0.0013	-0.0098	0.0312	0.0108	0.0044	-0.0435	-0.018	-0.0071	0.0647	-0.0484	0.0744	-0.0064	-0.076	-0.0588	44.2959	13.596	26.3005
11	0	0.3492	-0.5548	0.0853	-0.282	0.2227	-0.0003	0.0052	-0.0179	0.0036	-0.001	-0.0154	-0.018	0.0093	0.0012	0.0284	-0.058	0.0444	-0.0044	-0.0191	-0.0289	48.7881	13.8251	22.1219
12	0.027	0.1888	-0.2064	0.0428	-0.1184	0.2524	0.0006	0.0071	-0.001	-0.0019	-0.002	-0.004	-0.0055	-0.0002	0.0013	0.0642	-0.0334	0.0418	-0.0241	-0.0218	-0.0385	44.9426	21.5216	16.4454
13	0	-0.3844	-0.0544	0.0722	0.0664	0.3238	-0.0017	-0.0026	-0.0169	0.0003	0.0022	-0.0029	-0.015	0.0065	-0.0005	0.0013	-0.0115	0.08	0.0302	-0.0596	-0.0306	47.6962	3.7455	12.8464
14	0.8133	0.744	0.0329	0.0051	0.2011	0.0809	0.0023	-0.0054	-0.0193	0.0071	-0.004	-0.0102	-0.0134	0.0068	0.0016	0.0106	-0.0325	0.0298	0.0309	-0.034	-0.0448	46.1429	7.1822	28.0102
15	0	0.421	-0.2148	0.0423	-0.4203	0.3725	0.0017	-0.0077	0.0015	0.0036	0.0018	-0.0041	-0.0009	0.0049	-0.0035	0.0375	-0.0088	0.0546	0.0289	-0.0055	-0.0664	43.1846	8.7247	34.3091
16	0.1328	0.1383	-0.4433	0	0.1873	0.2198	0.0011	-0.0109	-0.015	-0.0099	-0.001	-0.0006	0.0072	0.0024	-0.0001	-0.0214	-0.0656	0.0605	0.0253	0.0273	0.0013	38.8615	-0.6727	21.1907
17	0.1345	-0.108	-0.2407	0.0324	0.0449	0.0311	-0.001	0.0023	0.0014	-0.0054	-0.0012	0.0036	-0.0048	-0.0008	0.0022	0.0092	0.0137	0.0301	0.0018	0.0124	0.0012	28.8075	13.1372	15.994
18	0.4338	-0.1366	-0.1769	0.7572	-0.0876	0.1018	0.0083	-0.0201	0.0066	0.0031	-0.021	0.0287	-0.0074	-0.0019	0.0127	0.0545	0.0028	0.0968	0.0373	-0.0235	-0.0943	34.2696	12.6746	23.9579
19	0.0814	-0.1266	0.1957	0.4027	-0.0165	0.2713	-0.0028	0.0095	-0.0181	0.0089	0.0108	0.0176	-0.0239	-0.0092	-0.008	0.0375	-0.0056	0.0279	0.0133	0.0201	-0.0539	36.4811	9.5038	13.4385
20	0.814	-0.1902	-0.7037	0.1687	0.1682	0.0034	-0.001	-0.006	-0.0363	0.0162	0.0043	0.0393	-0.0078	-0.016	-0.0033	-0.0605	-0.1308	0.0027	0.0138	0.0041	0.0487	25.1457	-11.4044	9.6873
21	0.0685	-0.1469	0.3185	0.3736	0.0185	0	0.0002	-0.0087	-0.0003	0.0046	-0.0046	0.0037	-0.0008	0.0153	0.0044	-0.0286	0.0546	-0.019	-0.0392	0.01	0.0699	79.8432	-5.7528	11.0533
22	0.1219	-0.0829	0.444	0.3157	0.3355	0.0013	-0.0027	0.0128	-0.0509	-0.0512	-0.0135	-0.0185	0.05	0.018	0.0162	0.0252	-0.0021	0.0896	-0.0501	-0.0637	0.04	64.192	-7.4617	-4.7289
23	0.0293	-0.1695	0.248	0.0699	-0.0951	0.0909	-0.0034	0.0082	0.0029	-0.0004	0.0009	-0.0099	-0.0059	-0.0043	0.0024	-0.0193	-0.0013	0.0807	-0.0286	-0.0124	0.0463	59.5915	-5.4982	5.1748
24	0.0301	0.0564	-0.0525	0.2304	-0.1438	0.1081	0.0004	-0.0069	-0.004	0.0133	-0.001	0.0002	0.0042	0.0005	0.0006	-0.0318	0.0006	0.0451	-0.012	0.0263	0.056	64.7079	-4.3138	13.3296
25	0.1594	0.0922	0.16	0.0471	0.1086	0.0003	-0.0008	-0.0056	-0.005	0.0044	-0.0022	-0.0036	-0.004	0.0001	0.003	-0.016	-0.0212	-0.0348	-0.0008	0.0029	0.0146	70.4937	3.3593	17.2337
26	0	0.0464	0.2114	0.3912	-0.1459	0	-0.0005	-0.0065	-0.0014	0.004	-0.0011	0.0038	-0.0062	0.0047	0.0016	-0.0132	-0.0543	-0.0345	-0.0253	-0.0154	0.0263	67.5365	9.3164	14.2855
27	0.0532	0.0605	0.0482	0	0.0237	0.0164	-0.001	-0.0008	0.0017	0.0041	0.0016	0.0023	0	0.0007	-0.0006	-0.0001	-0.0044	-0.0209	0.01	0.0138	0.0106	81.7494	5.7007	17.6642
28	0.0941	-0.2377	-0.2929	1.8965	0.4872	0.6148	-0.0039	-0.0006	0.021	0.0238	-0.0494	-0.0781	0.0264	-0.0671	0.0532	-0.0528	-0.084	0.0338	-0.0573	-0.0438	0.0826	63.4545	3.7261	4.7203
29	0.0034	-0.2308	0.1238	0.1017	0.114	0.0824	-0.0039	-0.0007	-0.0137	-0.0098	-0.0053	0.0114	-0.0052	-0.0053	0.0092	0.0042	-0.0127	0.0218	0.0438	-0.1083	-0.0565	43.8573	9.9907	-6.8375
30	0.1032	-0.0118	0.1773	0.033	-0.3717	0	0.0071	0.006	0.003	-0.0374	-0.0199	0.0041	-0.0326	-0.0219	0.0128	-0.0122	-0.0139	-0.0219	0.0602	-0.121	-0.0402	41.2412	7.8035	-19.8734
31	0	-0.338	0.2409	0	0.1098	0.0392	0.001	0.011	-0.0187	-0.0013	-0.0134	0.0041	-0.003	-0.0253	0.0124	-0.018	0.0065	-0.0302	0.0508	-0.112	-0.0333	37.3398	6.6858	-15.5302
32	0.0399	-0.1365	-0.1933	0	0.1238	0.1602	0.0003	-0.0008	-0.003	0.0044	0.0007	0.0063	-0.0041	-0.003	-0.001	0.0034	0.0463	0.0054	0.0271	-0.0532	-0.0336	35.6518	15.559	-11.5173
33	0	-0.1248	-0.1786	0.0929	0.1304	0.0811	-0.0017	-0.0114	-0.0097	-0.0018	0	-0.0006	-0.0009	-0.0107	0.0017	-0.0095	-0.0987	0.0592	0.007	-0.0453	-0.0154	43.6412	0.6294	-4.754
34	0.2802	-0.6716	-0.2689	0.158	0.4754	0.305	0.0033	-0.0036	-0.0044	0.0086	-0.0082	0.0068	0.0037	-0.0115	0.0049	-0.0195	-0.0538	-0.0112	0.0353	-0.1349	-0.0227	43.4417	1.2597	-20.3355
35	0	-0.3895	-0.1554	0.0536	0.7723	0.2238	0.0016	0.0073	0.005	-0.006	0.0049	0.01	-0.0023	-0.0075	-0.0065	0.0213	0.0071	-0.0377	0.0349	-0.1226	-0.0506	45.0551	3.3079	-27.4343
36	0.0185	0.1097	-0.0777	0	0.0692	0.1985	0.0017	0.0008	-0.0184	0.0004	-0.0077	0.009	0.0052	-0.0066	0.006	0.0106	-0.0669	0.0604	0.0061	-0.1241	-0.0123	53.6423	0.3793	-12.9893
37	0.1213	0.1654	-0.1448	0.0959	-0.2184	0.126	-0.0007	-0.0004	0.003	-0.0011	-0.0017	0.0013	-0.0011	-0.0019	0.0025	0.0255	0.0011	0.0134	-0.0194	-0.0261	0.0046	53.2992	17.9825	-11.5952
38	0.4252	-0.283	0.3521	1.1189	-0.4974	0.1008	0.0031	0.0179	0.0166	-0.0249	-0.0032	-0.0016	-0.0047	-0.0019	0.0002	0.0493	-0.02	0.0283	0.0159	-0.0932	-0.0715	49.9276	13.3537	-18.2019
39	0.0802	-0.9848	0.3076	0.5345	0.8453	0.1362	0.0044	-0.004	-0.0151	-0.0225	-0.0189	-0.0046	-0.0104	-0.0106	0.0145	0.0146	-0.0173	0.012	0.0275	-0.1178	-0.0369	49.5944	11.3801	-7.2314
40	0.031	0.1607	0.0255	0.4205	-0.1331	0	-0.0027	0.0123	-0.0171	-0.0225	-0.0154	-0.0357	0.0029	0.0063	0.0181	-0.039	0.0088	0.0547	-0.0057	-0.0226	0.0485	70.4968	1.1392	-0.904
41	0.1485	0.8032	-0.4405	0.8115	0.5892	0.6499	-0.0018	-0.0045	0.0019	-0.003	0.0135	0.0058	-0.0122	0.0196	-0.0117	0.0675	-0.0856	-0.0147	-0.0303	-0.1156	-0.0719	51.3108	32.121	31.8503
42	0.0166	0.3437	-0.5357	0	0.256	0.4541	-0.0019	0.0086	0.0021	0.0012	-0.0072	-0.0043	0.0092	0.0042	0.0091	0.0168	-0.0741	0.0528	0.0129	-0.0316	-0.0333	59.6991	32.4038	17.2409
43	0.0914	0.7997	0.1998	0.0198	1.0671	0.2954	-0.0002	0.0045	0.0039	-0.0015	-0.0085	-0.0339	0.0024	0.0119	0.0088	0.0255	-0.0534	-0.0027	-0.0104	-0.0863	-0.0455	59.2221	28.9301	32.2216
44	0	0.8446	-0.0337	0.0451	0.0597	0.1934	0.0015	0.0015	0.0285	-0.0057	0.0065	-0.0105	0.0069	0.0118	-0.008	0.088	-0.0828	-0.0231	-0.0431	-0.0218	-0.0665	53.3618	35.2511	21.8616
45	0	0.4825	0.2219	0.5761	0.2751	0	-0.0021	-0.0122	0.0108	-0.0147	0.0019	0.0067	-0.013	0.0308	0.0002	0.0424	-0.1077	-0.0496	-0.0816	-0.063	-0.0047	57.0535	40.9061	31.6122
46	0.1889	-0.4211	-0.1147	0.0009	0.2626	0.0012	-0.0003	0.0099	0.0089	-0.0171	-0.0013	0.0015	0.0023	-0.0092	0.0016	0.0072	0.1075	0.026	0.0206	-0.005	-0.04	26.4582	16.8529	-27.2666
47	0.0573	0.1997	-0.1672	0	0.0507	0.188	0.001	-0.0052	-0.0052	0.0045	0.0049	0.01	0.0132	-0.0023	-0.0059	-0.0104	0.0368	0.02	0.0306	-0.009	-0.014	16.7665	12.7871	-12.2173
48	0.0288	0.3306	0.1556	0	-0.3393	0.2727	0.0012	0.0003	-0.0024	-0.0066	-0.0092	0.0161	0.0079	-0.0008	0.008	-0.0034	0.0152	-0.0038	0.0215	0.0092	-0.0336	21.1212	9.3242	-28.3568
49	0.1751	-0.6	0.2348	0.0092	0.9278	0	0.0003	-0.0001	0.0087	0.0019	0.0113	0.0159	0.0102	-0.0071	-0.0116	-0.0103	0.0962	0.005	0.0035	-0.0448	-0.0139	21.2629	20.0331	-19.1613
50	0.2837	-0.6798	0.2041	0	0.1056	0	-0.0026	0.0079	-0.0017	-0.0093	0.0015	0.0106	0.0091	-0.0141	0.0011	-0.0065	0.0656	-0.0317	0.0089	-0.0055	-0.0146	15.2053	19.6217	-29.4514

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{A\|869 - A\|880}
2	X-RAY DIFFRACTION	2	{A\|881 - A\|907}
3	X-RAY DIFFRACTION	3	{A\|908 - A\|915}
4	X-RAY DIFFRACTION	4	{A\|916 - A\|926}
5	X-RAY DIFFRACTION	5	{A\|927 - A\|934}
6	X-RAY DIFFRACTION	6	{A\|935 - A\|943}
7	X-RAY DIFFRACTION	7	{A\|944 - A\|950}
8	X-RAY DIFFRACTION	8	{A\|951 - A\|976}
9	X-RAY DIFFRACTION	9	{A\|977 - A\|984}
10	X-RAY DIFFRACTION	10	{A\|985 - A\|997}
11	X-RAY DIFFRACTION	11	{A\|998 - A\|1005}
12	X-RAY DIFFRACTION	12	{A\|1006 - A\|1010}
13	X-RAY DIFFRACTION	13	{A\|1011 - A\|1019}
14	X-RAY DIFFRACTION	14	{A\|1020 - A\|1031}
15	X-RAY DIFFRACTION	15	{A\|1032 - A\|1040}
16	X-RAY DIFFRACTION	16	{A\|1041 - A\|1054}
17	X-RAY DIFFRACTION	17	{A\|1055 - A\|1061}
18	X-RAY DIFFRACTION	18	{A\|1062 - A\|1077}
19	X-RAY DIFFRACTION	19	{A\|1078 - A\|1092}
20	X-RAY DIFFRACTION	20	{A\|1093 - A\|1107}
21	X-RAY DIFFRACTION	21	{B\|869 - B\|880}
22	X-RAY DIFFRACTION	22	{B\|881 - B\|907}
23	X-RAY DIFFRACTION	23	{B\|908 - B\|915}
24	X-RAY DIFFRACTION	24	{B\|916 - B\|926}
25	X-RAY DIFFRACTION	25	{B\|927 - B\|934}
26	X-RAY DIFFRACTION	26	{B\|935 - B\|943}
27	X-RAY DIFFRACTION	27	{B\|944 - B\|950}
28	X-RAY DIFFRACTION	28	{B\|951 - B\|976}
29	X-RAY DIFFRACTION	29	{B\|977 - B\|984}
30	X-RAY DIFFRACTION	30	{B\|985 - B\|997}
31	X-RAY DIFFRACTION	31	{B\|998 - B\|1005}
32	X-RAY DIFFRACTION	32	{B\|1006 - B\|1010}
33	X-RAY DIFFRACTION	33	{B\|1011 - B\|1019}
34	X-RAY DIFFRACTION	34	{B\|1020 - B\|1031}
35	X-RAY DIFFRACTION	35	{B\|1032 - B\|1040}
36	X-RAY DIFFRACTION	36	{B\|1041 - B\|1054}
37	X-RAY DIFFRACTION	37	{B\|1055 - B\|1061}
38	X-RAY DIFFRACTION	38	{B\|1062 - B\|1077}
39	X-RAY DIFFRACTION	39	{B\|1078 - B\|1092}
40	X-RAY DIFFRACTION	40	{B\|1093 - B\|1107}
41	X-RAY DIFFRACTION	41	{C\|23 - C\|53}
42	X-RAY DIFFRACTION	42	{C\|54 - C\|70}
43	X-RAY DIFFRACTION	43	{C\|78 - C\|101}
44	X-RAY DIFFRACTION	44	{C\|102 - C\|123}
45	X-RAY DIFFRACTION	45	{C\|124 - C\|152}
46	X-RAY DIFFRACTION	46	{D\|25 - D\|53}
47	X-RAY DIFFRACTION	47	{D\|54 - D\|79}
48	X-RAY DIFFRACTION	48	{D\|80 - D\|101}
49	X-RAY DIFFRACTION	49	{D\|104 - D\|123}
50	X-RAY DIFFRACTION	50	{D\|124 - D\|150}

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