PDB-4yo3: Enteroaggregative Escherichia Coli TssA N-terminal fragment

Basic information

• Entry: Database: PDB / ID: 4yo3
• Title: Enteroaggregative Escherichia Coli TssA N-terminal fragment
• Components: TssA
• Keywords: TRANSPORT PROTEIN / Type VI secretion system
• 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
• Biological species: Escherichia coli 042 (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 3.37 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.

Funding support

France, 3items

Organization	Grant number	Country
French National Research Agency	ANR-10-JCJC-1303-03	France
Fondation pour la Recherche Medicale	FRM DEQ2011-0421282	France
Fondation pour la Recherche Medicale	SPF20101221116	France

• 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 / Christian Cambillau / Eric Cascales / ; 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 is used to propel the rigid inner tube towards target cells for DNA or toxin delivery. Although recent studies have revealed the structure of the contractile sheath of the type VI secretion system, the mechanisms by which its polymerization is controlled and coordinated with the assembly of the inner tube remain unknown. Here we show that the starfish-like TssA dodecameric complex interacts with tube and sheath components. Fluorescence microscopy experiments in enteroaggregative Escherichia coli reveal that TssA binds first to the type VI secretion system membrane core complex and then initiates tail polymerization. TssA remains at the tip of the growing structure and incorporates new tube and sheath blocks. On the basis of these results, we propose that TssA primes and coordinates tail tube and sheath biogenesis.

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	Aug 30, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization

Assembly

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

Summary:

• 218 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	217,514	12
Polymers	217,514	12
Non-polymers	0	0
Water	0	0

1

A: TssA

A: TssA

Summary:

• defined by software
• 36.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,252	2
Polymers	36,252	2
Non-polymers	0	0
Water	0

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_555	-x,-y,z	1

Calculated values:

Buried area	2820 Å2
ΔGint	-20 kcal/mol
Surface area	14430 Å2
Method	PISA

2

B: TssA

C: TssA

Summary:

• defined by software
• 36.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,252	2
Polymers	36,252	2
Non-polymers	0	0
Water	0

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2830 Å2
ΔGint	-20 kcal/mol
Surface area	14500 Å2
Method	PISA

3

D: TssA

E: TssA

Summary:

• defined by software
• 36.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,252	2
Polymers	36,252	2
Non-polymers	0	0
Water	0

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2810 Å2
ΔGint	-20 kcal/mol
Surface area	14560 Å2
Method	PISA

4

F: TssA

G: TssA

Summary:

• defined by software
• 36.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,252	2
Polymers	36,252	2
Non-polymers	0	0
Water	0

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2860 Å2
ΔGint	-20 kcal/mol
Surface area	14500 Å2
Method	PISA

5

H: TssA

I: TssA

Summary:

• defined by software
• 36.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,252	2
Polymers	36,252	2
Non-polymers	0	0
Water	0

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2840 Å2
ΔGint	-19 kcal/mol
Surface area	14480 Å2
Method	PISA

6

J: TssA

K: TssA

Summary:

• defined by software
• 36.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,252	2
Polymers	36,252	2
Non-polymers	0	0
Water	0

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2870 Å2
ΔGint	-20 kcal/mol
Surface area	14540 Å2
Method	PISA

7

L: TssA

L: TssA

Summary:

• defined by software
• 36.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,252	2
Polymers	36,252	2
Non-polymers	0	0
Water	0

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_655	-x+1,-y,z	1

Calculated values:

Buried area	3130 Å2
ΔGint	-18 kcal/mol
Surface area	14200 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	134.130, 178.050, 106.760
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P21212

Components

#1: Protein

A B C D E F G H I J K L
TssA

Details:

Mass: 18126.139 Da / Num. of mol.: 12
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

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 2.95 ų/Da / Density % sol: 58 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5 ; Details: 300 nL of protein at 4.7 mg/mL with 100 nL of 29% PEG 3350, 0.1 M Hepes pH 7.5

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: Jul 28, 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: 3.37→28.4 Å / Num. obs: 36779 / % possible obs: 99.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.8 % / B_iso Wilson estimate: 101.97 Ų / R_merge(I) obs: 0.15 / Net I/σ(I): 11.4
• Reflection shell: Resolution: 3.37→3.47 Å / Redundancy: 7.9 % / R_merge(I) obs: 0.72 / Mean I/σ(I) obs: 2.4 / % possible all: 99.9

Processing

Software

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

Refinement

Method to determine structure: SAD / Resolution: 3.37→28.39 Å / Cor.coef. F_o:F_c: 0.8825 / Cor.coef. F_o:F_c free: 0.8821 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R_free Blow DPI: 0.534

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2614	1839	5 %	RANDOM
Rwork	0.2501	-	-	-
obs	0.2507	36772	99.98 %	-

Displacement parameters

B_iso mean: 111.68 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-21.8835 Å2	0 Å2	0 Å2
2-	-	38.1112 Å2	0 Å2
3-	-	-	-16.2277 Å2

• Refine analyze: Luzzati coordinate error obs: 0.999 Å

Refinement step

Cycle: 1 / Resolution: 3.37→28.39 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14496	0	0	0	14496

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.01	14832	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	1.18	20220	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		4932	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes		360	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes		2136	HARMONIC	5
X-RAY DIFFRACTION	t_it		14832	HARMONIC	20
X-RAY DIFFRACTION	t_nbd
X-RAY DIFFRACTION	t_omega_torsion	6.69
X-RAY DIFFRACTION	t_other_torsion	24.2
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		1908	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		16944	SEMIHARMONIC	4

LS refinement shell

Resolution: 3.37→3.47 Å / Total num. of bins used: 18

	Rfactor	Num. reflection	% reflection
Rfree	0.285	150	5 %
Rwork	0.2752	2849	-
all	0.2757	2999	-
obs	-	-	99.98 %

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	0.2424	0.6	-0.1943	0.2652	-0.6205	0.679	0.0012	0.015	-0.0112	-0.0109	0.0044	-0.0046	-0.002	0.0016	-0.0056	-0.0189	-0.0092	0.0132	0.0374	0.0387	-0.0157	3.0373	3.0618	-2.4035
2	0	0.3258	0.0111	0.1849	1.0873	1.3444	-0.0062	0.0042	-0.0255	-0.0148	-0.0001	-0.0145	0.0264	0.0188	0.0063	0.0283	0.0705	-0.0276	-0.0325	-0.0167	-0.0361	7.7734	1.0371	9.609
3	0.0027	0.3519	0.6034	0.2544	0.5956	0.0753	-0.0006	0.0172	0.0292	0.0087	0.0061	0.0012	0.0003	0.0123	-0.0055	-0.0311	0.0325	-0.034	-0.0409	-0.0068	0.0375	18.6265	15.1125	11.6596
4	0.4926	0.1381	0.0884	0.165	-0.1032	0.5066	-0.0056	0.0025	-0.017	-0.0159	-0.0004	-0.0165	-0.0221	-0.0017	0.0061	0.0129	0.0435	-0.058	0.0103	0.0134	0.015	7.935	14.8433	8.3898
5	0.1076	-0.3552	0.6718	0.0007	0.7425	0	-0.0005	0.0084	0.0203	0.0179	0.0093	0.0071	-0.0254	0.0081	-0.0088	-0.0453	0.0641	-0.0314	-0.0114	-0.0208	-0.0018	8.6379	12.9345	16.7438
6	0.0176	-0.1528	1.2611	0.2272	1.5617	0.496	0.0057	-0.0189	-0.0024	0.0248	-0.0077	-0.0052	-0.0074	-0.0154	0.002	0.0012	0.0518	-0.0885	-0.0129	-0.0354	-0.0019	3.7422	3.5539	19.5256
7	0.48	-1.0657	0.3372	0.347	-0.183	0.0761	-0.0031	-0.0066	-0.0029	0.0018	0.0057	0.0029	-0.0236	0.0225	-0.0026	-0.0501	0.1277	0.0041	0.039	-0.0127	-0.0352	16.9503	6.7577	21.4808
8	0	0.4606	-0.4874	0.7636	-1.6345	0.7974	-0.0034	-0.0051	0.0142	-0.0104	0.0021	-0.018	0.0147	0.0131	0.0013	0.0283	-0.0172	0.0653	-0.0218	0.0404	0.0154	41.7205	13.1116	-20.9054
9	1.0523	1.3829	-1.3707	0	1.1349	0	0.0041	-0.0035	0.0121	-0.0068	-0.0123	-0.034	0.0125	0.0135	0.0082	-0.0398	-0.0701	0.0239	0.0064	-0.0025	0.0038	35.2791	9.4497	-10.2157
10	0.0175	-0.8478	0.4805	0	-0.1057	0.599	0.0081	0.0184	0.0008	-0.0245	-0.0162	0.0125	-0.0122	-0.0051	0.0081	0.02	0.0031	-0.077	-0.0072	0.0084	-0.0257	19.0897	16.7216	-13.0739
11	0.2138	0.0133	-0.3026	0.2328	-0.3483	0.4935	-0.0003	0.0051	0.0096	-0.0009	-0.0012	0.0002	-0.011	0.0002	0.0015	0.022	-0.0226	0.0183	0.0023	-0.0017	-0.0187	25.3616	10.3659	-19.8069
12	0.1104	0.4119	-0.4275	0	0.2807	0.0906	0.0022	0.0032	-0.0073	-0.0041	-0.0001	0.008	-0.0051	-0.0183	-0.0021	-0.0133	-0.0988	-0.0427	0.0167	-0.029	-0.0109	22.2061	5.7897	-13.2419
13	0.6999	0.03	-0.2066	0.207	0.0734	0.0819	-0.0006	-0.0035	-0.0129	0.0017	-0.0048	0.0028	0.0114	0.009	0.0054	-0.0013	-0.034	-0.0113	0.0028	-0.0417	0.0086	29.8096	0.1797	-7.7724
14	0.3181	0.5868	-0.1427	0.0028	0.2818	0.7097	0.0007	0.024	0.0176	0.0011	0.0094	0.0109	0.0149	-0.0011	-0.0101	0.0083	-0.0718	0.0475	-0.0298	-0.0408	-0.0235	21.1233	9.4842	-2.5168
15	0.6451	0.8838	-0.6473	0.2098	-0.2685	0.0516	0.004	0.0174	0.0137	-0.0063	-0.0044	0.0049	-0.0041	0.0064	0.0005	-0.0174	-0.0319	0.0549	-0.0027	-0.026	0.0312	49.0458	8.2399	-19.2871
16	0	-0.1578	-1.1323	0.5052	-0.9194	0.3337	-0.0018	-0.0011	0.0243	-0.0234	-0.0041	-0.0149	0.0174	0.0002	0.0059	0.0005	-0.017	0.0062	-0.0221	-0.014	-0.0033	43.0286	-2.9188	-16.0657
17	0.1133	-0.3353	0.19	0.0837	-0.4364	0.2933	-0.0032	-0.0053	0.0085	-0.0216	0.0063	-0.0361	0.0137	0.0037	-0.0031	0.0039	0.0123	0.0307	0.004	-0.0057	0.0161	56.7474	-13.137	-10.5187
18	0.5395	-0.1484	-0.2705	0	-0.0313	0.1428	-0.0002	0.0057	-0.0065	-0.0044	-0.0037	-0.0149	-0.004	-0.0012	0.0038	-0.0028	0.0162	0.0125	0.0034	-0.0233	0.0219	53.9799	-2.6919	-7.6145
19	0	-0.0069	0.0687	0.0149	-0.1242	0.0146	-0.0016	-0.0306	0.0089	-0.0019	0.0027	-0.0124	0.0026	0.0007	-0.0011	-0.0055	0.0209	-0.0233	0.01	-0.0626	-0.0154	48.3761	-8.416	-4.4325
20	0	-0.5773	0.5727	0.7916	-1.1058	0.4869	-0.0063	-0.0281	-0.0059	-0.0108	0.0124	-0.0054	0.0178	-0.006	-0.0061	0.0316	0.0075	-0.0716	-0.0175	0.0037	-0.0181	37.9738	-6.0837	-6.7846
21	0.0121	-0.402	0.3425	0.7451	-0.2279	0.1197	-0.0045	-0.0273	-0.0052	-0.0049	-0.0074	-0.0261	0.0093	0.0218	0.0119	0.0511	0.0739	0.0519	-0.0427	-0.0086	0.0033	44.6444	-17.6923	-9.8466
22	0.507	-1.302	0.2059	0.6486	-0.1086	0	-0.0005	0.0053	-0.0106	-0.0101	0.0051	0.0095	-0.0074	-0.0049	-0.0046	0.0017	0.0176	-0.0075	-0.0387	0.0242	0.0131	18.9189	59.357	-6.4159
23	0	-0.3502	1.2528	1.2271	-2.6937	0.5846	0.0008	0.0043	0.0033	0.0038	-0.0006	-0.0024	-0.0271	0.0167	-0.0002	0.0372	-0.0668	-0.0073	-0.0492	0.1084	0.0084	28.9569	53.8159	-0.2444
24	0	0.5177	-0.0329	0	0.1576	1.1153	-0.0027	-0.009	-0.0043	0.0173	-0.0144	0.015	-0.0079	-0.0174	0.0171	0.0426	-0.0673	0.0135	-0.0392	-0.0225	-0.017	25.7466	58.1651	16.886
25	0	-0.2884	-0.7506	0.608	0.7223	0.0921	-0.0006	-0.0024	-0.0008	-0.0049	0.0104	-0.0028	-0.0116	-0.0021	-0.0098	0.0204	0.0164	0.0189	-0.0253	-0.0307	0.0204	18.9387	53.5487	9.3633
26	0	0.1567	-0.1494	0.0287	0.0101	0.7129	-0.0028	-0.0055	-0.0017	0.0147	-0.0081	0.0115	0.0008	-0.0045	0.0109	0.073	-0.0962	0.0366	-0.0552	0.0333	-0.0086	25.0788	48.0296	11.7995
27	0	-0.0014	0.3777	0.2647	-0.7164	0.2271	0.0011	0.011	0.0093	-0.0001	-0.004	-0.0191	0.0197	-0.0003	0.0029	0.0253	-0.087	-0.0742	-0.057	0.0503	0.0078	30.5553	43.5592	3.4969
28	0.2351	0.0697	0.9658	0.0977	-0.0295	0.388	0.0002	-0.0038	-0.0143	0.0151	0.0006	0.0054	-0.0072	0.0053	-0.0008	0.0432	-0.0492	-0.0858	-0.0303	-0.0114	-0.0052	35.9128	50.7028	13.98
29	0	-0.1322	0.434	0.2661	-0.984	0.2778	-0.0001	-0.0005	0.001	0.0046	-0.0067	0.0168	-0.0121	-0.013	0.0068	0.0379	-0.0078	-0.023	-0.0403	0.0484	-0.0113	20.6174	55.8529	-14.6492
30	0.3593	-1.2781	1.1296	0.6051	-0.4648	0.8296	0.0053	0.0043	-0.0159	-0.0214	-0.0006	0.0281	-0.009	-0.0084	-0.0047	0.0148	-0.0106	-0.0013	-0.0186	0.0906	0.0043	22.7993	43.685	-10.488
31	0	0.7385	-0.7678	0	0.1845	0.128	-0.0001	0.0103	-0.0011	-0.0297	0.0112	-0.0055	-0.0176	0.0234	-0.0111	0.0605	-0.0196	0.0015	-0.0178	0.0195	-0.0331	28.6016	35.5546	-25.5666
32	0.1045	-0.0782	-0.0721	0.1054	-1.5662	0.0283	0.0021	0.0049	-0.0008	-0.0249	0.0044	0.0002	0.0135	0.0006	-0.0065	0.0676	-0.0377	-0.0208	-0.0381	0.0665	0.002	31.9613	45.1994	-20.8124
33	0	0.0086	0.123	0.3284	-0.4292	0	0.0004	0.0084	-0.0028	-0.0227	-0.0058	-0.005	-0.0022	0.0143	0.0054	0.0128	-0.0565	0.033	-0.0269	0.0306	-0.0021	34.3979	38.4089	-16.1852
34	0.221	-0.2929	0.2552	0.2209	0.0697	0.139	-0.001	-0.0133	-0.0018	0.0105	0.0125	0.0001	0.004	-0.0016	-0.0115	0.0138	-0.0321	0.0373	-0.0472	0.0349	-0.0038	31.5621	39.009	-5.6703
35	0.2012	1.2052	-0.1999	1.4728	-0.1274	0.1676	0.0005	0.0054	-0.0035	-0.0549	0.0048	-0.0095	0.0118	0.0168	-0.0053	0.0216	-0.0929	-0.0944	-0.0592	0.0146	0.0178	28.2479	28.9801	-14.4791
36	0.3782	-0.7588	-0.16	0.4084	0.2054	0.0682	0.0014	0.0091	-0.0035	-0.0061	-0.0022	0.01	-0.0156	-0.0057	0.0008	-0.0201	-0.0115	-0.0002	-0.0054	-0.018	0.0203	16.0864	23.9358	43.4281
37	0.4186	0.2045	-1.414	0	0.6891	1.7862	-0.0017	-0.0028	0.0078	0.0187	-0.0062	-0.0069	-0.0184	-0.0032	0.0078	-0.0403	-0.0919	0.0453	0.0396	-0.0177	-0.0317	25.9496	20.0058	50.9876
38	0	0.2813	-0.4559	0.3635	1.2901	1.2075	-0.0007	-0.0137	0.0013	0.0069	-0.0025	-0.0012	-0.0077	-0.0048	0.0032	0.0135	-0.0366	0.0653	0.0016	-0.0257	-0.0059	20.6811	25.5859	67.2112
39	0	0.0024	-0.5173	0.2949	0.7044	0.3254	-0.0009	-0.0077	0.0076	0.0062	0.0074	0.0017	-0.0071	-0.0075	-0.0065	-0.0015	-0.038	0.035	0.0021	-0.0483	0.0111	15.1096	19.6716	59.5632
40	0	0.6652	0.0474	0	0.1683	0.295	-0.0017	-0.0166	-0.0038	0.0081	-0.003	0.0094	-0.0033	0.0118	0.0047	0.0278	-0.0781	0.0493	0.006	0.0094	-0.0289	21.4263	14.9781	63.1385
41	0	0.1937	0.2856	0.0093	-0.4167	0.7869	-0.0033	-0.0075	-0.0069	0.0168	0.011	0.0055	0.0124	0.0224	-0.0076	0.0015	-0.0629	-0.0133	0.0023	0.0059	-0.0213	28.0917	10.332	55.8967
42	0	0.0032	0.3642	0.0353	0.047	0.4362	0.0012	-0.0101	-0.0154	0.0155	-0.0001	-0.0032	0.0105	0.0062	-0.0012	0.0214	-0.0619	-0.0381	0.0305	-0.0441	-0.0375	31.7149	18.9008	66.0495
43	0	-0.1595	0.1082	0.1338	0.073	0.8277	0	-0.0005	0.0054	0.0119	0.0055	0.0139	-0.0144	0.0022	-0.0055	-0.0021	0.0046	-0.0455	-0.0069	-0.0089	-0.0149	18.6713	20.0573	36.1472
44	0.3037	-1.1753	0.336	0.688	-0.4571	0.4996	0.0038	-0.0002	-0.0068	-0.0089	0.0053	0.0107	-0.0197	0.0023	-0.0091	-0.0414	-0.0396	0.0141	-0.0118	0.0785	0.0449	21.5296	8.5048	41.4072
45	0.0221	-0.1336	-0.2052	0.2558	1.0267	0.695	0.0037	0.0028	-0.0033	-0.0263	-0.0068	-0.0038	0.0108	-0.0084	0.0031	-0.0407	0.0252	-0.0191	0.0209	-0.037	-0.004	29.0461	-0.0424	27.5465
46	0.0579	0.1131	0.3157	0	0.3772	0.8355	0.0007	0.0061	0.0021	-0.014	-0.0065	0.0073	0.0097	-0.0057	0.0058	0.0097	-0.0395	-0.0187	0.0122	-0.006	-0.0022	31.342	10.0274	31.6836
47	0.1402	-0.1686	-0.1188	0.4348	0.2914	0	0.0015	-0.0027	-0.0097	-0.0162	-0.0159	0.0004	0.007	0.0222	0.0144	-0.0791	0.0025	-0.0464	0.0173	0.0068	0.0217	33.9387	3.8507	37.0754
48	0.5486	-0.8722	-0.0295	0.6008	0.2332	0.4626	0.0002	-0.0022	-0.0019	0.02	0.0152	-0.0021	0.0314	0.0332	-0.0153	-0.0519	0.0021	-0.0007	0.0324	-0.0018	0.0347	30.2158	4.9778	47.2677
49	0.2202	0.1966	-0.2362	0.548	0.0383	0.1816	0.0054	0.0047	-0.0214	-0.0124	-0.0182	0.0021	0.0186	0.0211	0.0127	-0.0165	0.0222	-0.0991	-0.0034	-0.0356	0.0184	28.3965	-5.901	39.073
50	0	0.3898	-0.5234	0.3132	-0.8566	0.5738	-0.0024	-0.0079	0.0101	-0.0099	0.0008	-0.0096	0.0104	0.0063	0.0016	0.02	-0.0128	0.0566	-0.0182	0.0221	0.0084	43.8772	-20.4772	35.6772
51	0	0.5231	-0.4663	0.4745	-0.5097	0.1735	0.0002	-0.0155	0.017	-0.0014	0.0001	-0.0185	0.0003	-0.0003	-0.0003	0.005	-0.0285	0.0087	-0.0051	-0.0475	-0.0223	36.3763	-24.4944	45.5707
52	0.779	-0.3679	-0.1219	0.333	-0.2465	0.04	0.0071	0.0045	-0.0077	0.004	-0.0084	0.0226	-0.0166	-0.0004	0.0013	0.0084	0.0138	-0.0205	-0.0052	-0.0446	0.0024	20.1567	-18.7883	40.4697
53	0	-0.0194	0.3983	0.417	-0.4435	0.2939	0.0006	0.0049	0.0078	0.0032	0.0012	0.0052	-0.0097	-0.0025	-0.0019	0.0419	0.0141	-0.0208	-0.0189	-0.0144	-0.0201	27.7055	-24.6445	34.7335
54	0.2409	-0.1961	-0.1266	0.2139	-0.1546	0.172	0.0046	-0.0106	-0.0149	-0.0018	0.008	0.0206	0.0031	-0.0106	-0.0126	0.0123	0.0168	-0.0123	-0.0384	-0.0117	0.0231	24.1412	-29.4097	41.0064
55	0.7048	0.2824	-0.4278	0.1269	-0.3273	0.2018	-0.0003	-0.0159	-0.0189	0.0072	0.0081	0.0222	0	-0.0041	-0.0078	0.013	0.002	0.0063	0.0226	-0.0239	-0.0249	31.4227	-34.1685	47.5757
56	0	-0.0159	-0.3337	0.0545	0.2571	0.4841	0.001	-0.0111	0.0058	0.0082	0.001	0.0176	0.0078	-0.0092	-0.002	0.0228	0.0229	0.0445	-0.0094	0.0014	0.0008	21.3304	-25.6297	51.3949
57	0.2325	0.2723	-0.1689	0.1016	0.0946	0	0.002	0.009	-0.0025	-0.0115	-0.0045	-0.0005	0.0031	0.0047	0.0026	-0.0062	-0.0097	0.0072	-0.0211	-0.0027	0.0307	51.4222	-24.4265	38.3079
58	0	-0.0105	-0.5564	0.5027	-1.2959	0.6254	-0.0017	0.0009	0.0193	-0.0097	-0.0106	-0.0301	0.0139	0.0105	0.0123	0.0079	-0.0057	0.0453	-0.0249	-0.0028	0.0138	45.9805	-35.9586	40.9767
59	0.1011	-0.4669	-0.0811	0	0.4405	0	-0.0035	-0.0072	0.0024	0.0199	-0.0026	-0.0239	-0.0046	0.0054	0.006	0.0002	0.0128	-0.0048	0.0096	0.0003	0.0381	59.6143	-45.0273	48.4153
60	0.2397	0.12	0.1202	0.0574	0.0041	0.0555	0.0016	-0.0059	-0.0098	0.009	-0.0033	-0.0119	0.0009	0.0016	0.0017	0.0075	-0.015	-0.0333	0.0013	-0.0083	0.0492	55.6937	-34.8806	50.7136
61	0	-0.1634	0.156	0	-0.0461	0.09	-0.0012	-0.0088	-0.0061	0.0208	0.003	-0.0147	-0.0038	0.0008	-0.0018	0.0158	0.0221	-0.0579	-0.0118	-0.0222	0.0187	50.1578	-40.8883	53.3327
62	0.2848	-0.4563	0.2185	0.4905	-0.7486	0.2937	-0.0023	-0.0172	-0.006	0.0181	-0.0007	-0.001	-0.0093	0.0038	0.003	0.0141	0.0224	-0.0238	0.0048	0.0133	-0.0179	40.0173	-39.4721	49.6124
63	0	-0.2186	0.2414	0.5861	-0.1655	0.2244	-0.0022	-0.0133	-0.0119	0	0.0012	-0.0353	-0.0051	0.0082	0.0009	0.0366	0.0514	-0.0263	-0.0373	-0.0046	0.0063	47.9602	-50.547	47.661
64	0.5041	0.3323	0.1072	0.0023	-0.2193	0.083	0.0001	0.0035	0.0052	0.0089	-0.0012	0.0098	-0.0131	-0.0028	0.0012	-0.0298	-0.0196	-0.0365	0.0025	0.0349	0.0089	37.261	35.0284	37.6441
65	0.1296	-0.0687	0.1999	0.2759	-0.3724	0.0789	0.0027	-0.0185	0.0068	0.0151	-0.0025	-0.003	-0.0084	0.0094	-0.0002	-0.0247	-0.0266	-0.0369	0.0162	0.0378	0.0103	49.5604	36.4035	41.6996
66	0.1189	-0.2505	0.3761	0.3138	-0.2544	0.0993	-0.0008	-0.0146	0.0002	0.0011	-0.0011	-0.0062	0.0059	0.0051	0.0018	-0.0042	-0.013	-0.013	0.0296	0.0461	0.0106	52.0296	21.2234	50.9487
67	0.3621	0.4694	-0.2131	0.0415	0.1521	0	0.0017	-0.0092	-0.0128	0.0053	-0.0057	-0.0072	-0.0046	0.0083	0.004	-0.0333	-0.019	0.0009	0.0409	0.0533	0.0218	48.0027	22.6751	40.6354
68	0.097	-0.1771	0.1961	0	0.1703	0	-0.0026	-0.007	-0.0161	-0.0043	-0.0015	-0.0206	0.0017	-0.0016	0.0041	-0.0231	-0.026	-0.0075	0.0384	0.0638	0.0192	56.4575	24.3451	40.9342
69	0.171	0.1318	-0.1911	0.0255	-0.2048	0.1366	-0.0002	-0.0055	-0.014	-0.0137	-0.0093	-0.02	0.0125	0.0095	0.0095	-0.0208	-0.0203	-0.0041	0.0236	0.0374	0.0124	59.1744	34.0902	36.8404
70	0.4042	0.0079	0.6157	0	0.0357	0.2908	-0.0014	-0.0092	-0.0022	0.0068	0.0033	0.001	0.0051	0.0042	-0.0019	-0.0139	-0.0117	-0.0261	0.0456	0.0575	0.0048	61.8534	29.4963	49.5276
71	0.8855	-0.3569	-0.4861	0.2407	-0.3172	0.2837	-0.001	-0.0181	-0.0018	-0.0025	0.0009	0.0092	0.0056	0.0005	0.0001	-0.0077	-0.0121	-0.022	0.0166	0.0007	0.0016	37.0465	41.9391	32.5831
72	0.7292	0.7192	-0.1696	0.8929	-0.4823	0.0699	0.0049	0.0022	-0.0055	-0.0111	-0.0095	-0.0034	-0.0018	0.0064	0.0046	0.0097	-0.0779	-0.0166	0.0006	0.0311	-0.0088	48.431	40.0106	26.526
73	0.2049	0.8794	-0.6309	0.3639	-1.0119	0.6932	0.001	0.01	-0.0033	0.0002	-0.0087	-0.0076	-0.0095	0.0099	0.0078	0.0238	-0.0702	-0.0331	-0.0126	0.029	0.0072	50.1794	55.2229	17.1513
74	0.393	-0.2595	0.2581	0.3117	-0.525	0.5257	0.0012	0.0001	0.0088	-0.0074	0.0081	0.0067	-0.0008	-0.002	-0.0093	0.0113	-0.0295	-0.0511	0.0172	0.0006	0.0034	47.8789	53.7838	27.9648
75	0.1233	0.6633	-0.2746	0	-0.2165	0.0758	0.0023	-0.008	0.0081	-0.0156	-0.0014	-0.0068	-0.0011	0.0125	-0.0008	-0.0115	-0.0813	-0.0351	0.0163	0.0155	-0.0201	56.0596	51.6737	26.2378
76	0.2917	0.228	0.0335	0.0254	-0.2188	0.1841	-0.0016	-0.0134	0.0056	-0.001	-0.0083	-0.0179	-0.0038	0.0041	0.0099	-0.011	-0.0445	-0.0115	0.0451	0.0394	0.0079	58.8478	41.7377	29.7595
77	0.2136	0.7355	-0.2874	0.0897	-0.7495	0.1983	-0.0014	0.0058	0.0029	-0.0112	0.0015	-0.0191	0.004	0.0122	-0.0001	0.0142	-0.0636	0.0354	0.0322	0.0421	-0.0138	59.6545	46.3708	16.817
78	0.1184	-0.0007	-0.3198	0.4733	0.3202	0.7471	-0.0004	0.0004	0.0016	0	0.004	-0.0002	-0.0016	0.0029	-0.0036	0.0229	0.007	0.0036	0.0362	-0.0076	0.0184	64.7093	-3.0993	-56.5143
79	0.172	-0.0878	0.3127	0.5822	-0.4309	1.2038	-0.0011	0.0062	-0.0015	-0.003	0.005	0.0096	0.0027	0.0116	-0.0038	0.0381	-0.0182	-0.0018	0.039	0.0135	0.0367	59.9389	-4.375	-44.2787
80	0.266	0.713	-0.0015	0.9616	0.0317	0.5355	-0.0009	-0.0022	-0.0025	-0.0045	0.0009	-0.0087	0.0073	0.0025	0.0001	0.0286	-0.0171	0.0066	0.0258	-0.015	0.0233	58.874	-21.8754	-42.935
81	0.1516	0.2526	-0.1263	0.3831	0.3881	0.317	-0.0011	0.0024	0.0004	-0.0035	-0.0033	0.0045	0.0043	-0.0002	0.0044	0.0318	-0.0169	0.0183	0.0277	-0.0159	0.0228	67.3759	-15.6315	-46.3122
82	0.1621	-0.0689	-0.291	0.4509	0.0316	0.2504	-0.0012	-0.0033	-0.006	-0.0044	0.0018	-0.003	0.006	0.0116	-0.0006	0.0238	-0.0206	0.0172	0.023	-0.0082	0.0311	65.9953	-14.7542	-37.7738
83	0.0084	0.2656	0.0882	0.4521	-0.0582	0.3439	0.0002	0.0067	0.0019	-0.0063	-0.0045	0.0128	0.0042	0.0019	0.0044	-0.0032	-0.0319	0.0172	0.0053	-0.0139	0.0107	64.9398	-4.4936	-34.4005
84	0.5978	0.5641	-0.9123	0.5047	-0.5887	0.3769	0.0004	0.0055	-0.0041	-0.0165	-0.004	0.0048	0.0125	0.0011	0.0036	0.0014	-0.0745	-0.0057	0.032	0.0238	0.0259	55.7765	-14.644	-32.7154

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{A|221 - A|244}
2	X-RAY DIFFRACTION	2	{A|245 - A|270}
3	X-RAY DIFFRACTION	3	{A|271 - A|294}
4	X-RAY DIFFRACTION	4	{A|295 - A|312}
5	X-RAY DIFFRACTION	5	{A|313 - A|329}
6	X-RAY DIFFRACTION	6	{A|330 - A|350}
7	X-RAY DIFFRACTION	7	{A|351 - A|377}
8	X-RAY DIFFRACTION	8	{B|221 - B|244}
9	X-RAY DIFFRACTION	9	{B|245 - B|270}
10	X-RAY DIFFRACTION	10	{B|271 - B|294}
11	X-RAY DIFFRACTION	11	{B|295 - B|312}
12	X-RAY DIFFRACTION	12	{B|313 - B|329}
13	X-RAY DIFFRACTION	13	{B|330 - B|350}
14	X-RAY DIFFRACTION	14	{B|351 - B|377}
15	X-RAY DIFFRACTION	15	{C|221 - C|244}
16	X-RAY DIFFRACTION	16	{C|245 - C|270}
17	X-RAY DIFFRACTION	17	{C|271 - C|294}
18	X-RAY DIFFRACTION	18	{C|295 - C|312}
19	X-RAY DIFFRACTION	19	{C|313 - C|329}
20	X-RAY DIFFRACTION	20	{C|330 - C|350}
21	X-RAY DIFFRACTION	21	{C|351 - C|377}
22	X-RAY DIFFRACTION	22	{D|221 - D|244}
23	X-RAY DIFFRACTION	23	{D|245 - D|270}
24	X-RAY DIFFRACTION	24	{D|271 - D|294}
25	X-RAY DIFFRACTION	25	{D|295 - D|312}
26	X-RAY DIFFRACTION	26	{D|313 - D|329}
27	X-RAY DIFFRACTION	27	{D|330 - D|350}
28	X-RAY DIFFRACTION	28	{D|351 - D|377}
29	X-RAY DIFFRACTION	29	{E|221 - E|244}
30	X-RAY DIFFRACTION	30	{E|245 - E|270}
31	X-RAY DIFFRACTION	31	{E|271 - E|294}
32	X-RAY DIFFRACTION	32	{E|295 - E|312}
33	X-RAY DIFFRACTION	33	{E|313 - E|329}
34	X-RAY DIFFRACTION	34	{E|330 - E|350}
35	X-RAY DIFFRACTION	35	{E|351 - E|377}
36	X-RAY DIFFRACTION	36	{F|221 - F|244}
37	X-RAY DIFFRACTION	37	{F|245 - F|270}
38	X-RAY DIFFRACTION	38	{F|271 - F|294}
39	X-RAY DIFFRACTION	39	{F|295 - F|312}
40	X-RAY DIFFRACTION	40	{F|313 - F|329}
41	X-RAY DIFFRACTION	41	{F|330 - F|350}
42	X-RAY DIFFRACTION	42	{F|351 - F|377}
43	X-RAY DIFFRACTION	43	{G|221 - G|244}
44	X-RAY DIFFRACTION	44	{G|245 - G|270}
45	X-RAY DIFFRACTION	45	{G|271 - G|294}
46	X-RAY DIFFRACTION	46	{G|295 - G|312}
47	X-RAY DIFFRACTION	47	{G|313 - G|329}
48	X-RAY DIFFRACTION	48	{G|330 - G|350}
49	X-RAY DIFFRACTION	49	{G|351 - G|377}
50	X-RAY DIFFRACTION	50	{H|221 - H|244}
51	X-RAY DIFFRACTION	51	{H|245 - H|270}
52	X-RAY DIFFRACTION	52	{H|271 - H|294}
53	X-RAY DIFFRACTION	53	{H|295 - H|312}
54	X-RAY DIFFRACTION	54	{H|313 - H|329}
55	X-RAY DIFFRACTION	55	{H|330 - H|350}
56	X-RAY DIFFRACTION	56	{H|351 - H|377}
57	X-RAY DIFFRACTION	57	{I|221 - I|244}
58	X-RAY DIFFRACTION	58	{I|245 - I|270}
59	X-RAY DIFFRACTION	59	{I|271 - I|294}
60	X-RAY DIFFRACTION	60	{I|295 - I|312}
61	X-RAY DIFFRACTION	61	{I|313 - I|329}
62	X-RAY DIFFRACTION	62	{I|330 - I|350}
63	X-RAY DIFFRACTION	63	{I|351 - I|377}
64	X-RAY DIFFRACTION	64	{J|221 - J|244}
65	X-RAY DIFFRACTION	65	{J|245 - J|270}
66	X-RAY DIFFRACTION	66	{J|271 - J|294}
67	X-RAY DIFFRACTION	67	{J|295 - J|312}
68	X-RAY DIFFRACTION	68	{J|313 - J|329}
69	X-RAY DIFFRACTION	69	{J|330 - J|350}
70	X-RAY DIFFRACTION	70	{J|351 - J|377}
71	X-RAY DIFFRACTION	71	{K|221 - K|244}
72	X-RAY DIFFRACTION	72	{K|245 - K|270}
73	X-RAY DIFFRACTION	73	{K|271 - K|294}
74	X-RAY DIFFRACTION	74	{K|295 - K|312}
75	X-RAY DIFFRACTION	75	{K|313 - K|329}
76	X-RAY DIFFRACTION	76	{K|330 - K|350}
77	X-RAY DIFFRACTION	77	{K|351 - K|377}
78	X-RAY DIFFRACTION	78	{L|221 - L|244}
79	X-RAY DIFFRACTION	79	{L|245 - L|270}
80	X-RAY DIFFRACTION	80	{L|271 - L|294}
81	X-RAY DIFFRACTION	81	{L|295 - L|312}
82	X-RAY DIFFRACTION	82	{L|313 - L|329}
83	X-RAY DIFFRACTION	83	{L|330 - L|350}
84	X-RAY DIFFRACTION	84	{L|351 - L|377}