PDB-4qd2: Molecular basis for disruption of E-cadherin adhesion by botulinu...

ID or keywords:

Entry

Database: PDB / ID: 4qd2

Title

Molecular basis for disruption of E-cadherin adhesion by botulinum neurotoxin A complex

Components

(Hemagglutinin component ...) x 3
Cadherin-1

Keywords

CELL ADHESION / Oral Toxicity / Botulinum Neurotoxin / E-Cadherin / HA70 / HA17 / HA33

Function / homology

Function and homology information

uterine epithelium development / Apoptotic cleavage of cell adhesion proteins / desmosome assembly / salivary gland cavitation / regulation of branching involved in salivary gland morphogenesis / Adherens junctions interactions / RHO GTPases activate IQGAPs / Degradation of the extracellular matrix / Integrin cell surface interactions / positive regulation of cell-cell adhesion ...
Similarity search - Function

Biological species

Clostridium botulinum (bacteria)

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.4 Å

Authors

Lee, K. / Zhong, X. / Gu, S. / Kruel, A. / Dorner, M.B. / Perry, K. / Rummel, A. / Dong, M. / Jin, R.

Citation

Journal: Science / Year: 2014
Title: Molecular basis for disruption of E-cadherin adhesion by botulinum neurotoxin A complex.
Authors: Lee, K. / Zhong, X. / Gu, S. / Kruel, A.M. / Dorner, M.B. / Perry, K. / Rummel, A. / Dong, M. / Jin, R.

History

Deposition	May 13, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 25, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jul 2, 2014	Group: Database references
Revision 1.2	Sep 20, 2023	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 / struct_ref_seq_dif / struct_site 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_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4qd2.cif.gz	948.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4qd2.ent.gz	796.1 KB	Display	PDB format
PDBx/mmJSON format	4qd2.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4qd2_validation.pdf.gz	511.6 KB	Display	wwPDB validaton report
Full document	4qd2_full_validation.pdf.gz	540.3 KB	Display
Data in XML	4qd2_validation.xml.gz	79.5 KB	Display
Data in CIF	4qd2_validation.cif.gz	109.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qd/4qd2 ftp://data.pdbj.org/pub/pdb/validation_reports/qd/4qd2	HTTPS FTP

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Related structure data

Related structure data	3lngS 4lo7S S: Starting model for refinement
Similar structure data	3uys-d 6h7j-d 5ykv-d 4x97-d 2b4c-d 6h7m-d 3rzu-d 2ch5-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
Related items in Molecule of the Month	#99 - Mar 2008 Cadherin similarity (20) #161 - May 2013 Ricin similarity (4) #69 - Sep 2005 Cholera Toxin similarity (4)

Deposited unit

D: Hemagglutinin component HA33

B: Hemagglutinin component HA17

C: Hemagglutinin component HA33

A: Hemagglutinin component HA70

E: Cadherin-1

I: Hemagglutinin component HA33

G: Hemagglutinin component HA17

H: Hemagglutinin component HA33

F: Hemagglutinin component HA70

J: Cadherin-1

hetero molecules

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

1

D: Hemagglutinin component HA33

B: Hemagglutinin component HA17

C: Hemagglutinin component HA33

A: Hemagglutinin component HA70

E: Cadherin-1

hetero molecules

defined by author
137 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

I: Hemagglutinin component HA33

G: Hemagglutinin component HA17

H: Hemagglutinin component HA33

F: Hemagglutinin component HA70

J: Cadherin-1

hetero molecules

defined by author
137 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	86.990, 95.730, 96.140
Angle α, β, γ (deg.)	116.89, 96.34, 93.70
Int Tables number	1
Space group name H-M	P1

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Hemagglutinin component ... , 3 types, 8 molecules DCIHBGAF

#1: Protein	Hemagglutinin component HA33 / Hemagglutinin component of the neurotoxin complex Mass: 34081.656 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium botulinum (bacteria) / Strain: Hall / ATCC 3502 / NCTC 13319 / Type A / Gene: ha70, CBO0801, CLC_0857 / Production host: Escherichia coli (E. coli) / References: UniProt: A5HZZ6
#2: Protein	Hemagglutinin component HA17 / Hemagglutinin component of the neurotoxin complex Mass: 17069.195 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium botulinum (bacteria) / Strain: Hall / ATCC 3502 / NCTC 13319 / Type A / Gene: ha17, CBO0802, CLC_0858 / Production host: Escherichia coli (E. coli) / References: UniProt: A5HZZ5
#3: Protein	Hemagglutinin component HA70 / Hemagglutinin component of the neurotoxin complex Mass: 28846.920 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium botulinum (bacteria) / Strain: Hall / ATCC 3502 / NCTC 13319 / Type A / Gene: ha33, CBO0803, CLC_0859 / Production host: Escherichia coli (E. coli) / References: UniProt: A5HZZ4

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Protein , 1 types, 2 molecules EJ

#4: Protein	Cadherin-1 / ARC-1 / Epithelial cadherin / E-cadherin / Uvomorulin / E-Cad/CTF1 / E-Cad/CTF2 / E-Cad/CTF3 Mass: 23260.865 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Gene: Cdh1 / Production host: Escherichia coli (E. coli) / References: UniProt: P09803

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Non-polymers , 2 types, 408 molecules

#5: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 402 / 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: 2.56 Å³/Da / Density % sol: 51.99 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 100mM Tris (pH8.0), 6% PEG8000, 200mM potassium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97919 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Nov 2, 2012
Radiation	Monochromator: Si(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97919 Å / Relative weight: 1
Reflection	Resolution: 2.4→49.5 Å / % possible obs: 98 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1
Reflection shell	Resolution: 2.4→2.53 Å / % possible all: 97.5

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Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7.2_869)	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 4LO7 AND 3LNG

4lo7

3lng

Resolution: 2.4→47.73 Å / SU ML: 0.84 / σ(F): 1.04 / Phase error: 27.97 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.247	9313	4.98 %
R_work	0.208	-	-
obs	0.21	186891	87.7 %
all	-	201058	-

Solvent computation

Shrinkage radii: 0.98 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 35.42 Å² / k_sol: 0.34 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	6.7608 Å²	-3.5246 Å²	-2.8339 Å²
2-	-	-3.7727 Å²	1.247 Å²
3-	-	-	-2.9882 Å²

Refinement step

Cycle: LAST / Resolution: 2.4→47.73 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18604	0	6	402	19012

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	19017
X-RAY DIFFRACTION	f_angle_d	0.714	25971
X-RAY DIFFRACTION	f_dihedral_angle_d	13.705	6853
X-RAY DIFFRACTION	f_chiral_restr	0.051	2927
X-RAY DIFFRACTION	f_plane_restr	0.002	3360

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 (%)
2.4-2.4273	0.3714	285	0.3497	5720	X-RAY DIFFRACTION	85
2.4273-2.4558	0.3839	310	0.3249	5763	X-RAY DIFFRACTION	86
2.4558-2.4858	0.3403	296	0.318	5836	X-RAY DIFFRACTION	86
2.4858-2.5172	0.3333	304	0.3122	5870	X-RAY DIFFRACTION	86
2.5172-2.5504	0.3451	299	0.3189	5788	X-RAY DIFFRACTION	86
2.5504-2.5853	0.3637	287	0.315	5951	X-RAY DIFFRACTION	87
2.5853-2.6222	0.3692	305	0.3	5876	X-RAY DIFFRACTION	87
2.6222-2.6614	0.3252	310	0.2868	5917	X-RAY DIFFRACTION	87
2.6614-2.703	0.3467	322	0.2751	5851	X-RAY DIFFRACTION	88
2.703-2.7473	0.2889	318	0.2708	5884	X-RAY DIFFRACTION	88
2.7473-2.7946	0.3319	290	0.271	5966	X-RAY DIFFRACTION	88
2.7946-2.8454	0.2971	257	0.2664	6059	X-RAY DIFFRACTION	88
2.8454-2.9002	0.3462	276	0.2494	6037	X-RAY DIFFRACTION	88
2.9002-2.9594	0.3154	333	0.2505	5832	X-RAY DIFFRACTION	88
2.9594-3.0237	0.2953	335	0.2467	5950	X-RAY DIFFRACTION	88
3.0237-3.094	0.3009	307	0.2317	6006	X-RAY DIFFRACTION	89
3.094-3.1714	0.2927	306	0.2315	5912	X-RAY DIFFRACTION	88
3.1714-3.2571	0.2642	306	0.2281	6012	X-RAY DIFFRACTION	89
3.2571-3.3529	0.2908	316	0.2271	6007	X-RAY DIFFRACTION	89
3.3529-3.4611	0.2802	310	0.2167	5975	X-RAY DIFFRACTION	89
3.4611-3.5848	0.2453	335	0.1981	5997	X-RAY DIFFRACTION	89
3.5848-3.7283	0.2312	313	0.1961	5978	X-RAY DIFFRACTION	89
3.7283-3.8979	0.224	304	0.1943	5999	X-RAY DIFFRACTION	89
3.8979-4.1033	0.2199	364	0.1805	5892	X-RAY DIFFRACTION	89
4.1033-4.3602	0.2101	331	0.1564	6058	X-RAY DIFFRACTION	89
4.3602-4.6966	0.181	322	0.1405	5924	X-RAY DIFFRACTION	89
4.6966-5.1687	0.1602	329	0.1397	5959	X-RAY DIFFRACTION	88
5.1687-5.9154	0.2115	291	0.1784	5821	X-RAY DIFFRACTION	86
5.9154-7.4483	0.274	319	0.2243	5695	X-RAY DIFFRACTION	85
7.4483-47.7441	0.1841	333	0.175	6043	X-RAY DIFFRACTION	90

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	5.7122	-2.486	-2.5238	3.2622	2.7672	7.7313	-0.2999	0.4334	0.5589	-0.7088	-0.0763	0.2388	-0.511	-0.3723	0.3871	0.5558	-0.1254	-0.2013	0.4114	0.0123	0.4671	-45.5283	12.1247	30.2393
2	3.2636	0.0737	0.3928	1.285	-0.0805	2.6956	-0.1927	0.0887	0.1784	-0.2156	0.1066	0.1713	-0.0247	-0.2197	0.0856	0.4686	-0.1404	-0.0878	0.2845	-0.0484	0.3631	-42.2992	11.8485	38.0903
3	0.8844	-1.131	0.1344	2.9568	1.7041	8.3202	-0.0523	0.234	0.0949	-0.4643	-0.8502	0.8663	-0.8935	-2.0283	0.9202	0.8059	-0.0078	-0.1391	0.9456	-0.2274	0.6408	-58.1597	11.6328	12.3901
4	5.4556	-0.8601	0.452	5.1348	-1.9266	8.9309	-0.5097	0.4828	0.3204	-1.9515	-0.3436	0.572	-1.0317	-0.8133	0.8269	1.2364	0.0686	-0.2775	0.6406	-0.1261	0.568	-55.7467	13.2943	4.2839
5	6.7689	0.5385	-0.296	2.0295	-0.2448	9.5064	-0.3554	0.1292	0.778	-0.5925	-0.1811	-0.0731	-1.7681	-0.3893	0.5334	1.4178	0.0667	-0.1679	0.6965	-0.0226	0.9408	-53.2774	19.8159	11.0409
6	2.0917	-0.387	0.4782	4.5149	-0.8509	4.9721	-0.2393	0.0168	0.6414	-0.5037	-0.4123	1.3814	-1.8553	-1.8779	0.6392	1.8517	0.6417	-0.5049	1.363	-0.4292	1.2498	-64.2646	21.53	8.9855
7	5.0776	-0.6174	1.2419	2.0663	2.6459	4.2309	-0.7465	-0.4088	-0.5544	0.5664	-0.0044	-0.3002	0.9653	0.0345	0.7387	0.7546	0.0037	-0.0085	0.2461	0.0553	0.6091	-12.375	-8.2209	58.4634
8	8.4711	1.5203	1.6082	3.4523	1.6423	4.026	0.0577	0.2471	-0.9522	0.0373	-0.144	-0.1472	0.0577	0.2891	0.0922	0.3401	0.0115	-0.0215	0.2578	-0.0156	0.3346	-9.886	-3.3923	42.7593
9	5.2814	1.8685	-2.2818	0.9672	-2.4029	8.9867	0.0961	0.1266	-0.1994	0.328	-0.1561	-0.4198	-0.3222	0.85	0.058	0.371	-0.0151	-0.0377	0.2383	-0.0162	0.4488	-6.1471	-0.146	50.5978
10	7.6278	1.1114	-7.5706	4.374	-1.2526	7.5059	0.5641	-0.512	0.2447	0.4568	-0.1577	0.1861	-0.7396	0.4873	-0.4263	0.5382	-0.0545	-0.1003	0.3433	0.0004	0.325	-14.4173	1.3788	63.498
11	2.9416	-0.6384	2.3999	0.3428	0.1098	3.9972	-0.1803	0.048	0.2684	0.4363	-0.1701	-0.0728	-0.0873	0.0737	0.3493	0.5069	-0.0804	0.0113	0.2439	-0.0155	0.3005	-13.6583	6.6357	55.2634
12	6.1347	-0.907	0.0669	0.8331	0.5593	7.296	0.1366	0.2267	-0.5287	-0.202	-0.3323	-0.1875	0.4918	0.0614	0.1893	0.4682	-0.1109	0.0399	0.3025	-0.0682	0.5011	-19.9634	-5.3314	53.3578
13	2.5374	0.3235	-0.2934	0.0814	-0.2824	3.5243	-0.0874	0.2534	-0.358	-0.2553	-0.0535	-0.024	0.2739	-0.1724	0.1291	0.5214	-0.1252	-0.004	0.2575	-0.0548	0.3388	-21.4081	1.0233	46.3227
14	1.5352	-0.7295	-1.3595	5.5101	1.6993	4.3967	-0.359	0.4846	0.2844	-0.6109	0.1901	0.5176	0.1017	-0.1475	0.1956	0.521	-0.1836	-0.1543	0.421	0.0599	0.3309	-15.6237	27.9557	26.1969
15	1.3159	-0.3505	0.192	2.8978	-1.5282	2.0802	-0.185	0.2612	0.2937	-0.3933	0.0376	0.0021	-0.0999	0.003	0.144	0.5044	-0.1766	-0.116	0.3873	0.0018	0.3682	-17.4091	28.4884	26.872
16	6.7491	0.5778	0.6369	8.538	-0.494	9.1125	-0.0241	-0.246	0.4007	0.0386	-0.0757	-0.0295	-0.7633	-0.5966	0.1123	0.6195	0.0179	-0.1285	0.4648	0.078	0.5603	-26.1143	52.005	17.8513
17	2.5228	-2.6271	-0.3244	7.0856	0.8388	8.0575	-0.2273	0.317	0.2574	-0.1894	-0.1998	-0.0254	-0.2325	0.0644	0.4307	0.6854	-0.1932	-0.2862	0.506	0.1143	0.636	-22.2533	48.6695	9.2782
18	5.4436	-4.5282	2.3697	5.0751	0.8089	6.939	-0.7426	-0.0079	0.2238	1.325	0.2356	-0.7714	-0.2366	0.4517	0.5001	0.9892	-0.3299	-0.1451	1.0693	-0.0669	0.7132	-27.0672	-21.8656	86.0621
19	5.1048	-2.1492	0.7109	4.0112	-1.5003	4.6876	-0.2159	-0.5281	-0.0384	1.256	0.0923	-0.7144	0.0799	0.4744	0.1269	0.9189	-0.2361	-0.2011	0.691	0.1057	0.5041	-27.4908	-21.8643	79.5369
20	4.8865	-1.3141	-0.898	6.849	-0.4179	6.0255	-0.0073	-0.6698	-0.769	0.5805	-0.1863	0.0967	1.0206	0.0367	0.1684	0.8583	-0.2382	-0.1636	0.4979	0.124	0.4403	-31.7059	-27.4272	72.5725
21	3.2305	1.9894	-0.1429	5.6845	-0.4548	6.0362	0.2386	-1.1996	-0.7721	1.2711	-0.0636	-0.6024	0.831	0.441	-0.1792	1.1969	-0.1582	-0.2128	0.6997	0.2144	0.5269	-27.6674	-27.1774	79.1431
22	3.7969	-0.9057	-0.5315	5.5737	0.0718	4.5418	0.4377	-0.3304	-0.2063	0.37	-0.2191	-0.5449	0.1577	0.1528	-0.2225	0.5558	-0.1574	-0.1017	0.3177	0.047	0.4388	-29.7424	-21.0798	63.2335
23	3.6944	1.7039	-2.1316	4.8227	-0.979	2.8092	-0.0423	0.1672	-0.4552	-0.2913	0.0091	-0.0829	0.4855	-0.237	0.0284	0.5701	-0.0932	-0.1397	0.2999	-0.0379	0.348	-35.6098	-24.6266	53.6865
24	2.7155	1.0706	0.2359	4.4549	0.2034	1.2217	0.0868	-0.3092	-0.1431	0.339	-0.1584	0.5075	0.2755	-0.3795	0.0672	0.5567	-0.2134	0.0308	0.4842	-0.0462	0.3388	-49.7496	-8.7076	65.2025
25	5.0762	2.8495	2.1383	7.966	3.0857	5.2007	0.2048	-0.4763	0.6928	0.3785	-0.0275	-0.3143	-0.0866	0.1462	-0.1663	0.2817	-0.0628	0.0422	0.4215	-0.117	0.3917	-27.7092	23.1275	72.1822
26	2.2465	2.4186	0.7571	4.362	0.6731	2.3776	-0.0553	-0.1235	0.7259	-0.2287	0.2731	-1.1032	-0.7818	0.9603	-0.179	0.5372	-0.2272	0.0498	0.6552	-0.1952	0.9206	-17.4055	31.5659	71.5403
27	4.464	1.1118	0.709	2.5695	-0.5996	4.7995	-0.0629	-0.3506	0.3107	0.3511	-0.1795	-0.0492	-0.6797	-0.2193	0.2396	0.3822	0.0238	-0.0672	0.2672	-0.0507	0.3856	-65.4474	50.2973	68.5933
28	4.0405	1.6646	1.6291	1.8633	0.1809	5.3682	-0.0127	0.1283	-0.21	0.114	-0.0995	-0.2702	0.2369	0.2066	0.1256	0.2134	0.0335	-0.0264	0.1657	-0.0174	0.3344	-64.0401	41.8764	61.2191
29	8.3868	-2.4884	1.0852	3.3352	-0.0454	6.648	-0.1606	-0.7505	0.2513	0.4688	0.3446	-0.2291	0.0128	0.4728	-0.1941	0.5243	0.0144	-0.1329	0.3437	-0.041	0.3804	-39.129	37.1876	85.1416
30	2.0152	-2.2703	1.9716	7.7995	-2.453	9.3348	0.258	0.4488	-1.4263	-0.1836	0.185	0.1803	1.1475	-0.497	-0.4536	0.7342	-0.0641	-0.0694	0.4391	0.1264	0.7837	-45.328	28.3919	85.9575
31	6.2269	0.035	0.6982	7.6603	-0.9679	8.0335	-0.3444	-1.0195	0.7323	0.8984	0.1777	0.1084	-0.7933	-0.0872	0.1317	0.6561	0.0915	-0.0923	0.4662	-0.119	0.4649	-46.4304	41.8713	93.3434
32	5.422	-1.4768	0.3926	5.4086	1.2189	3.783	0.0037	0.2566	0.2973	-1.6975	0.1832	-0.1106	-0.2523	-0.1491	-0.178	0.6503	-0.3172	-0.0862	0.6462	0.1375	0.3424	-78.178	49.9298	24.658
33	3.5327	-0.74	1.1991	4.4098	-0.6669	3.7512	-0.0717	0.7099	-0.5015	-0.7952	0.2149	0.3003	0.943	-0.0712	-0.1436	0.5676	-0.2242	0.0309	0.4641	-0.0316	0.2777	-77.1469	37.1405	28.7822
34	5.901	1.6063	0.9662	6.7618	3.6789	7.6038	-0.5115	0.1606	0.7894	-0.3737	0.4147	1.0903	-0.0455	-0.6669	0.083	0.3651	-0.0683	-0.0984	0.5159	0.1528	0.4301	-87.1923	50.8246	31.0043
35	1.8573	-0.5416	0.1241	0.782	-1.2276	4.2425	-0.1229	0.1869	-0.0298	-0.4525	0.2752	0.2743	0.6614	-0.7272	-0.1483	0.4176	-0.1766	-0.0479	0.4198	0.0615	0.4077	-86.5968	38.2276	36.3524
36	4.9718	0.3285	2.4819	0.9422	-1.9598	6.1356	-0.1717	0.3319	0.0212	-0.3459	0.3505	0.3942	0.5382	-1.0789	-0.1743	0.3308	-0.1319	-0.0644	0.4609	0.077	0.315	-88.9542	42.7712	37.655
37	4.0644	-0.5172	-1.011	0.1712	0.661	3.0067	0.1079	0.1038	-0.0699	-0.2798	0.1195	-0.0227	-0.2355	-0.0535	-0.2423	0.4329	-0.1362	-0.0104	0.3252	0.0633	0.4299	-74.8798	51.519	33.8244
38	5.4423	-0.3054	1.2592	3.8851	1.3872	5.7192	-0.2667	-0.5281	-0.2858	-0.1611	0.029	-0.0387	-0.1474	-0.1948	0.2495	0.237	-0.0649	-0.0317	0.2737	0.0831	0.4113	-80.4019	49.1509	45.5121
39	9.5123	-1.2771	2.8668	9.9881	1.0871	5.531	0.1795	0.4115	-0.2948	-1.064	-0.0261	-0.9269	0.2617	0.6449	-0.1474	0.4699	-0.0047	0.1415	0.3482	-0.023	0.3498	-67.3521	34.732	39.6565
40	3.3043	-1.4059	-0.5529	4.3018	-0.6862	4.8499	-0.511	0.2569	0.1534	-0.0125	0.4645	-0.7349	-0.6218	0.404	0.0622	0.2369	-0.0718	-0.0628	0.3798	0.0178	0.3347	-71.3112	48.7715	44.2725
41	6.3367	-1.0098	2.0125	3.6356	-1.7645	4.655	-0.0834	1.019	0.0246	-0.3553	-0.0269	-0.3895	0.1944	0.1813	0.1134	0.3703	-0.1167	0.0344	0.4226	0.0402	0.3792	-71.1475	45.3629	31.4567
42	4.6257	-1.9513	-2.068	7.0854	0.9315	6.4668	-0.1363	-0.1597	0.0418	0.0694	-0.1052	-0.3401	0.2023	0.2592	0.2353	0.268	-0.0366	-0.0552	0.2688	0.0918	0.299	-79.233	18.6528	59.8845
43	1.9656	0.9518	-0.4499	6.3099	-2.8153	4.485	0.055	-0.1029	-0.2463	-0.0155	0.0844	-0.044	0.4369	-0.0134	-0.1343	0.2134	-0.0129	-0.0575	0.2424	-0.0387	0.2864	-76.9828	19.485	58.9356
44	3.8459	1.0369	-2.1308	3.5774	-1.8966	6.6048	0.6598	-1.0941	-0.4993	2.0945	-0.2686	0.8829	0.1194	-0.8419	-0.3891	1.1284	-0.0262	0.1708	0.7032	0.2513	0.7915	-91.8871	5.0478	84.3324
45	8.4648	0.0085	-0.8369	3.4874	-3.7045	8.5563	0.1692	-1.8667	0.1183	1.7275	-0.2532	-0.0742	-0.6482	0.0068	0.076	1.5404	-0.0436	-0.0958	0.6971	0.0746	0.6546	-82.2441	11.8584	88.3338
46	8.6354	2.7127	0.94	5.3293	-4.1278	4.4691	0.5709	-0.9972	-0.3247	2.0721	-0.2413	0.2337	0.0239	0.2353	-0.3201	1.2633	0.0481	-0.0673	0.4916	0.0958	0.6452	-78.0429	7.8265	84.5209
47	3.5026	0.306	-0.797	3.6412	-2.7777	5.5404	0.0293	-0.6223	-1.7321	0.924	-0.1426	-0.7064	0.9771	0.2816	0.11	1.3333	0.0799	-0.1632	0.5981	0.2118	1.1898	-78.8963	-2.0534	83.7193
48	6.2182	-3.6248	-5.3963	5.6596	-0.0261	7.5126	0.9759	1.1021	-0.7088	-0.3834	-0.1146	0.3768	-1.3531	-1.7072	-0.858	1.0307	-0.0705	-0.4005	1.0141	0.2108	1.0319	-85.0959	81.5665	16.5794
49	0.4821	-0.448	2.0841	5.896	1.1062	2.0048	-0.1862	0.6125	0.0223	-1.2429	-0.1516	0.3499	-0.3747	-1.3693	0.3472	0.8692	-0.1343	-0.2629	0.996	0.1861	0.7094	-80.7501	78.2383	15.9969
50	4.049	-1.4345	-2.5369	4.2241	-0.1595	4.2384	-0.106	0.4137	-0.2466	-1.2624	0.1322	0.4949	0.352	-0.627	-0.0222	0.9093	-0.3173	-0.3171	0.605	0.1588	0.5488	-74.1351	71.4109	19.994
51	4.8333	-0.5112	-1.3048	2.896	-0.3134	5.7244	-0.1112	0.8382	0.3721	-1.3511	0.2588	0.5084	-0.1927	-0.6807	-0.1372	0.9092	-0.2606	-0.2412	0.5758	0.1644	0.563	-73.8712	77.6131	20.9833
52	3.5937	0.5907	-1.1657	2.7104	-0.8578	3.7548	-0.1931	0.5242	0.0966	-1.2841	0.0815	-0.1572	-0.2792	0.3244	0.0894	0.6562	-0.2974	-0.0114	0.5974	0.0843	0.322	-59.4781	70.6531	23.7905
53	1.8507	0.1989	-0.5484	6.7338	-1.0743	2.5904	-0.1415	-0.1011	0.0637	-0.4	0.0413	-0.635	-0.2347	0.5454	0.1105	0.3418	-0.1556	0.0283	0.4677	0.0143	0.3007	-57.8388	64.8018	32.4827
54	3.315	-0.2511	-0.4816	2.0024	-1.9613	4.4008	-0.551	0.305	0.0461	-1.2206	0.3399	-1.4022	-0.2141	0.3859	0.1634	0.6141	-0.3088	0.0969	0.6362	-0.1296	0.527	-51.3714	71.9606	23.132
55	4.2476	3.1222	-1.0037	3.6193	-1.6817	1.4492	0.1624	-0.3646	0.34	0.2022	-0.0995	0.1794	-0.3552	0.1796	-0.0588	0.404	-0.0987	-0.0072	0.4069	-0.0421	0.3736	-70.5711	79.4156	46.4479
56	7.7287	2.2041	-1.5141	1.4887	-0.2316	2.9237	-0.2316	-0.3655	-0.123	0.0642	-0.4222	1.087	0.1513	-0.7902	0.6119	0.3605	-0.0815	0.0761	0.6886	-0.1346	1.0176	-102.4124	57.2844	51.5512
57	3.4948	1.5225	-2.1121	3.5703	-3.8152	4.3403	-0.2696	0.5149	-0.6374	-0.6678	0.2114	1.114	1.2554	-1.4897	0.0739	0.5894	-0.2927	0.0418	1.1583	-0.22	1.2494	-110.616	42.2734	48.0686
58	3.3719	1.9294	-0.8326	2.0704	-0.9615	1.0665	-0.3933	0.4289	-0.6176	-0.0792	-0.1826	1.0087	0.7804	-1.5565	0.5233	0.5521	-0.3021	0.1737	1.1611	-0.3048	1.2257	-110.6902	48.2885	50.9451

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'D' and (resseq 9:31)
2	X-RAY DIFFRACTION	2	chain 'D' and (resseq 32:139)
3	X-RAY DIFFRACTION	3	chain 'D' and (resseq 140:176)
4	X-RAY DIFFRACTION	4	chain 'D' and (resseq 177:227)
5	X-RAY DIFFRACTION	5	chain 'D' and (resseq 228:249)
6	X-RAY DIFFRACTION	6	chain 'D' and (resseq 250:294)
7	X-RAY DIFFRACTION	7	chain 'B' and (resseq 4:17)
8	X-RAY DIFFRACTION	8	chain 'B' and (resseq 18:28)
9	X-RAY DIFFRACTION	9	chain 'B' and (resseq 29:50)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 51:60)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 61:93)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 94:101)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 102:146)
14	X-RAY DIFFRACTION	14	chain 'C' and (resseq 9:53)
15	X-RAY DIFFRACTION	15	chain 'C' and (resseq 54:181)
16	X-RAY DIFFRACTION	16	chain 'C' and (resseq 182:222)
17	X-RAY DIFFRACTION	17	chain 'C' and (resseq 223:294)
18	X-RAY DIFFRACTION	18	chain 'A' and (resseq 380:391)
19	X-RAY DIFFRACTION	19	chain 'A' and (resseq 392:421)
20	X-RAY DIFFRACTION	20	chain 'A' and (resseq 422:474)
21	X-RAY DIFFRACTION	21	chain 'A' and (resseq 475:493)
22	X-RAY DIFFRACTION	22	chain 'A' and (resseq 494:524)
23	X-RAY DIFFRACTION	23	chain 'A' and (resseq 525:626)
24	X-RAY DIFFRACTION	24	chain 'E' and (resseq 2:99)
25	X-RAY DIFFRACTION	25	chain 'E' and (resseq 100:146)
26	X-RAY DIFFRACTION	26	chain 'E' and (resseq 147:213)
27	X-RAY DIFFRACTION	27	chain 'I' and (resseq 9:94)
28	X-RAY DIFFRACTION	28	chain 'I' and (resseq 95:150)
29	X-RAY DIFFRACTION	29	chain 'I' and (resseq 151:222)
30	X-RAY DIFFRACTION	30	chain 'I' and (resseq 223:242)
31	X-RAY DIFFRACTION	31	chain 'I' and (resseq 243:294)
32	X-RAY DIFFRACTION	32	chain 'G' and (resseq 4:17)
33	X-RAY DIFFRACTION	33	chain 'G' and (resseq 18:50)
34	X-RAY DIFFRACTION	34	chain 'G' and (resseq 51:60)
35	X-RAY DIFFRACTION	35	chain 'G' and (resseq 61:75)
36	X-RAY DIFFRACTION	36	chain 'G' and (resseq 76:86)
37	X-RAY DIFFRACTION	37	chain 'G' and (resseq 87:101)
38	X-RAY DIFFRACTION	38	chain 'G' and (resseq 102:113)
39	X-RAY DIFFRACTION	39	chain 'G' and (resseq 114:126)
40	X-RAY DIFFRACTION	40	chain 'G' and (resseq 127:136)
41	X-RAY DIFFRACTION	41	chain 'G' and (resseq 137:146)
42	X-RAY DIFFRACTION	42	chain 'H' and (resseq 9:38)
43	X-RAY DIFFRACTION	43	chain 'H' and (resseq 39:169)
44	X-RAY DIFFRACTION	44	chain 'H' and (resseq 170:195)
45	X-RAY DIFFRACTION	45	chain 'H' and (resseq 196:219)
46	X-RAY DIFFRACTION	46	chain 'H' and (resseq 220:254)
47	X-RAY DIFFRACTION	47	chain 'H' and (resseq 255:294)
48	X-RAY DIFFRACTION	48	chain 'F' and (resseq 380:391)
49	X-RAY DIFFRACTION	49	chain 'F' and (resseq 392:415)
50	X-RAY DIFFRACTION	50	chain 'F' and (resseq 416:429)
51	X-RAY DIFFRACTION	51	chain 'F' and (resseq 430:507)
52	X-RAY DIFFRACTION	52	chain 'F' and (resseq 508:542)
53	X-RAY DIFFRACTION	53	chain 'F' and (resseq 543:612)
54	X-RAY DIFFRACTION	54	chain 'F' and (resseq 613:626)
55	X-RAY DIFFRACTION	55	chain 'J' and (resseq 2:99)
56	X-RAY DIFFRACTION	56	chain 'J' and (resseq 100:146)
57	X-RAY DIFFRACTION	57	chain 'J' and (resseq 147:162)
58	X-RAY DIFFRACTION	58	chain 'J' and (resseq 163:213)

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