PDB-4ygo: Dodecameric structure of spermidine N-acetyltransferase from Vibr...

ID or keywords:

Entry

Database: PDB / ID: 4ygo

Title

Dodecameric structure of spermidine N-acetyltransferase from Vibrio cholerae in intermediate state

Components

Spermidine n1-acetyltransferase

Keywords

TRANSFERASE / SpeG / Structural Genomics / CSGID / Center for Structural Genomics of Infectious Diseases

Function / homology

Function and homology information

polyamine catabolic process / spermine catabolic process / spermidine catabolic process / diamine N-acetyltransferase / diamine N-acetyltransferase activity / magnesium ion binding / cytoplasm
Similarity search - Function

Biological species

Vibrio cholerae serotype O1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Filippova, E.V. / Minasov, G. / Kiryukhina, O. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: J.Mol.Biol. / Year: 2015
Title: Substrate-Induced Allosteric Change in the Quaternary Structure of the Spermidine N-Acetyltransferase SpeG.
Authors: Filippova, E.V. / Weigand, S. / Osipiuk, J. / Kiryukhina, O. / Joachimiak, A. / Anderson, W.F.

History

Deposition	Feb 26, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 7, 2015	Provider: repository / Type: Initial release
Revision 1.1	Nov 11, 2015	Group: Database references
Revision 1.2	Sep 20, 2017	Group: Author supporting evidence / Database references ...Author supporting evidence / Database references / Derived calculations / Refinement description Category: citation / pdbx_audit_support ...citation / pdbx_audit_support / pdbx_struct_oper_list / software Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization ..._citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation / _software.classification
Revision 1.3	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Sep 27, 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 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.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.ptnr1_symmetry / _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
Revision 1.5	Nov 29, 2023	Group: Database references / Category: pdbx_database_related / Item: _pdbx_database_related.db_name

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4ygo.cif.gz	442.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4ygo_validation.pdf.gz	473.4 KB	Display	wwPDB validaton report
Full document	4ygo_full_validation.pdf.gz	484.1 KB	Display
Data in XML	4ygo_validation.xml.gz	37.1 KB	Display
Data in CIF	4ygo_validation.cif.gz	51.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yg/4ygo ftp://data.pdbj.org/pub/pdb/validation_reports/yg/4ygo	HTTPS FTP

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Related structure data

Related structure data	4jlyC 5cnpC 3eg7 PDB Unreleased entryS 4jjx 4mhd 4mi4 4mj8 4ncz 4r57 4r87 C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6cx8-1 4r9m-1 6vfm-1 4jly-1 5ix3-1 5ug4-1 7kwx-1 4jjx-1 5wif-1 6d72-1 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
Other databases	TargetTrack: idp01616

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (4) #97 - Jan 2008 Circadian Clock Proteins similarity (4) #142 - Oct 2011 PDB Pioneers similarity (1)

Deposited unit

A: Spermidine n1-acetyltransferase

B: Spermidine n1-acetyltransferase

D: Spermidine n1-acetyltransferase

C: Spermidine n1-acetyltransferase

E: Spermidine n1-acetyltransferase

F: Spermidine n1-acetyltransferase

hetero molecules

124 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Spermidine n1-acetyltransferase

B: Spermidine n1-acetyltransferase

D: Spermidine n1-acetyltransferase

C: Spermidine n1-acetyltransferase

E: Spermidine n1-acetyltransferase

F: Spermidine n1-acetyltransferase

hetero molecules

A: Spermidine n1-acetyltransferase

B: Spermidine n1-acetyltransferase

D: Spermidine n1-acetyltransferase

C: Spermidine n1-acetyltransferase

E: Spermidine n1-acetyltransferase

F: Spermidine n1-acetyltransferase

hetero molecules

defined by author&software
249 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	155.118, 135.793, 72.848
Angle α, β, γ (deg.)	90.00, 117.13, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(-0.572187, -0.040617, -0.819116), (0.048787, -0.99869, 0.015441), (-0.81867, -0.031127, 0.573419)	4.72499, 178.90036, 2.0502
3	given	(-0.158355, -0.781637, -0.603298), (0.77485, -0.477083, 0.414727), (-0.611989, -0.401791, 0.6812)	70.63577, 131.01723, 35.26604
4	given	(0.62751, -0.758127, -0.177412), (0.747195, 0.522282, 0.411001), (-0.218931, -0.390469, 0.894205)	67.11399, 40.35147, 33.76793
5	given	(0.63343, 0.743532, -0.214305), (-0.759131, 0.543445, -0.358311), (-0.149952, 0.389651, 0.908673)	-64.79691, 39.72213, -32.54556
6	given	(-0.234689, 0.709998, -0.663946), (-0.707463, -0.593172, -0.384244), (-0.666646, 0.379539, 0.641508)	-60.5214, 141.73587, -32.84689

#1: Protein	Spermidine n1-acetyltransferase Mass: 20703.385 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae serotype O1 (ATCC 39315 / El Tor Inaba N16961) (bacteria) Strain: ATCC 39315 / El Tor Inaba N16961 / Gene: VC_A0947 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) magic / References: UniProt: Q9KL03
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-MOH / METHANOL Mass: 32.042 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: CH₄O
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 144 / 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: 2.85 Å³/Da / Density % sol: 56.77 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.01 M CaCl2, 0.1 M Tris HCl, 20% Methanol, 25 % MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 9, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.5→30 Å / Num. obs: 46610 / % possible obs: 100 % / Redundancy: 3.8 % / B_iso Wilson estimate: 54.8 Å² / R_merge(I) obs: 0.065 / Net I/σ(I): 25.4
Reflection shell	Resolution: 2.5→2.54 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.59 / Mean I/σ(I) obs: 2 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0103	refinement
BLU-MAX		data collection
HKL-3000		data scaling
PHASER		phasing
Coot		model building
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3EG7

3eg7
PDB Unreleased entry

Resolution: 2.5→30 Å / Cor.coef. F_o:F_c: 0.962 / Cor.coef. F_o:F_c free: 0.93 / SU B: 20.949 / SU ML: 0.216 / Cross valid method: THROUGHOUT / ESU R: 0.448 / ESU R Free: 0.286 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25274	2408	5.2 %	RANDOM
R_work	0.18011	-	-	-
obs	0.18368	44197	99.35 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 61.62 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.99 Å²	-0 Å²	-1.54 Å²
2-	-	0.6 Å²	-0 Å²
3-	-	-	3.26 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8611	0	8	144	8763

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.019	8821
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	8303
X-RAY DIFFRACTION	r_angle_refined_deg	1.762	1.935	11891
X-RAY DIFFRACTION	r_angle_other_deg	1.052	3	18956
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.202	5	1011
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.805	24.011	531
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.511	15	1554
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.158	15	69
X-RAY DIFFRACTION	r_chiral_restr	0.104	0.2	1252
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	10108
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2309
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.979	3.934	4069
X-RAY DIFFRACTION	r_mcbond_other	1.978	3.934	4067
X-RAY DIFFRACTION	r_mcangle_it	3.069	5.889	5069
X-RAY DIFFRACTION	r_mcangle_other	3.069	5.889	5070
X-RAY DIFFRACTION	r_scbond_it	2.532	4.203	4752
X-RAY DIFFRACTION	r_scbond_other	2.532	4.204	4753
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.846	6.211	6823
X-RAY DIFFRACTION	r_long_range_B_refined	5.587	30.996	9704
X-RAY DIFFRACTION	r_long_range_B_other	5.58	30.961	9691
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.5→2.556 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.35	183	-
R_work	0.279	3013	-
obs	-	-	92.72 %

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	4.6781	-1.7228	1.5014	5.8417	1.8488	5.8073	0.2397	0.4346	-0.1009	-0.5687	-0.12	-0.2076	0.0478	-0.5253	-0.1196	0.2143	-0.0482	0.0833	0.1998	-0.0143	0.0488	-29.276	-21.9357	0.3547
2	4.6487	0.5244	0.4213	4.5868	0.3416	0.4713	-0.3906	-0.3227	0.296	0.1921	0.1999	-0.0602	-0.1078	-0.1134	0.1907	0.2134	-0.0018	0.0179	0.1031	-0.0751	0.1721	-30.8919	-13.6603	11.396
3	4.6208	-0.0537	-0.9848	2.4528	-1.8783	7.63	0.0385	0.3263	-0.4523	-0.3648	0.0024	0.0651	0.5751	-0.0293	-0.0409	0.1455	-0.0235	0.0315	0.0739	-0.0188	0.1031	-32.0261	-25.6713	3.9822
4	7.8111	1.9539	-2.7102	5.0099	-1.7893	4.4943	0.1617	0.0295	-0.0768	0.1582	-0.5221	0.0511	0.2048	0.1605	0.3603	0.0807	-0.0563	0.0031	0.1421	-0.0189	0.1053	-44.5451	-27.9815	14.556
5	5.2207	3.2216	0.2426	5.299	-1.6946	4.8893	-0.2409	0.8218	0.0255	-0.7526	0.2909	0.3589	0.2746	-0.065	-0.0501	0.2932	-0.0064	0.026	0.3143	-0.0143	0.0918	-40.2016	-25.0044	-4.0128
6	1.3326	-0.2007	-0.0472	3.7303	-0.2663	2.5571	0.0118	0.3069	-0.0118	-0.555	-0.1075	0.4071	0.1108	-0.3267	0.0957	0.1108	-0.0599	-0.0537	0.2639	-0.0339	0.0512	-51.121	-21.0819	4.043
7	3.1507	0.4333	1.7779	7.4468	-1.6388	2.417	0.0436	-0.1088	-0.3544	-0.7465	-0.0208	-0.3828	0.1311	0.543	-0.0228	0.2488	-0.0133	0.121	0.4217	0.0684	0.1629	16.1105	-15.9292	24.8781
8	2.0143	-1.7931	2.772	5.5911	-0.4352	4.8652	0.2223	-0.0106	-0.1761	-0.2418	-0.1328	0.3597	0.2953	-0.0441	-0.0896	0.1519	0.0306	0.0873	0.1508	0.0931	0.165	7.9567	-23.2877	32.8345
9	0.5942	0.7998	-0.1539	2.2232	1.494	6.2684	0.0258	0.1157	0.0922	-0.1244	-0.0345	-0.175	-0.2716	0.4593	0.0088	0.0847	0.0357	0.0326	0.3118	0.0938	0.2086	15.9087	-11.3796	34.5745
10	6.2747	0.0391	-2.5655	8.4187	5.1612	7.0394	-0.1721	0.1636	-0.2125	-0.1327	0.1852	-0.6183	-0.2688	0.6531	-0.0131	0.0819	0.0274	0.0416	0.3739	0.0926	0.1541	27.0873	-13.7173	30.3925
11	1.133	-0.624	-0.0562	3.5553	-0.3787	1.5596	-0.1408	0.0269	0.0647	-0.0302	0.0637	-0.5745	-0.0121	0.4666	0.0771	0.0303	0.0052	0.0352	0.2965	0.0287	0.179	25.6544	-15.4438	44.7311
12	6.7367	2.6767	0.7379	2.7749	-0.4017	1.9904	0.0524	0.5002	-0.0098	-0.1452	-0.108	-0.1794	-0.0079	0.3137	0.0556	0.1542	-0.047	0.0455	0.1448	0.0242	0.17	2.7362	4.5954	17.5654
13	6.4756	-0.4456	0.6912	1.2479	1.12	3.1929	0.1004	-0.0665	-0.1697	0.2864	-0.0706	0.116	0.2483	0.228	-0.0298	0.1663	-0.0249	-0.0309	0.0567	-0.0022	0.1498	0.8716	-1.86	29.2734
14	3.8166	-1.67	-3.6016	2.0748	2.0752	6.9754	-0.0007	0.1817	0.257	-0.0984	0.202	-0.0403	-0.4453	0.1746	-0.2013	0.1352	-0.0969	-0.0241	0.1159	0.0189	0.1535	-2.0146	10.8774	24.3561
15	1.1609	1.3571	-0.4704	4.084	-4.5238	8.785	-0.0204	0.084	0.0815	-0.5387	-0.1814	-0.2107	0.0375	0.3091	0.2018	0.4821	-0.0642	0.1086	0.3033	0.0332	0.3431	9.8607	15.8525	17.752
16	6.2601	-0.4344	1.4353	0.5806	-0.9841	2.8762	-0.0968	0.2519	0.3929	-0.0462	-0.0834	-0.0605	-0.4201	0.2104	0.1802	0.287	-0.0809	-0.0131	0.0736	0.024	0.2153	1.7498	20.6319	28.4894
17	2.1561	-2.6567	1.9438	3.855	-2.2098	2.602	-0.1449	0.1182	0.4161	-0.007	-0.1627	-0.2659	-0.406	0.3408	0.3076	0.2938	-0.1097	-0.0425	0.1101	0.0046	0.2726	5.0928	19.4116	36.1475
18	2.3111	1.2069	-0.2684	1.2351	0.9423	5.7719	-0.2544	0.4773	-0.1339	-0.3654	0.2059	-0.2927	-0.3227	-0.2458	0.0485	0.2926	-0.026	0.0708	0.1798	0.0452	0.2344	-20.0617	1.129	5.11
19	2.8368	-0.2378	0.3793	5.3195	4.6304	4.1603	0.0875	0.2524	0.3768	-0.1207	0.146	-0.3818	-0.1339	0.1567	-0.2336	0.2583	0.0837	-0.0516	0.1022	-0.0202	0.2427	-17.9888	8.528	17.5675
20	8.0339	3.2213	-1.0427	3.1465	0.9383	1.2154	-0.1772	-0.1764	-0.3758	0.1021	0.1626	-0.3423	0.0671	0.1737	0.0146	0.1834	0.0099	-0.0577	0.0888	-0.024	0.2073	-17.1853	-2.3826	19.2423
21	3.9895	-2.2079	-0.5579	2.7814	1.7591	1.4299	0.2626	0.2764	0.1645	-0.5738	-0.154	-0.1668	-0.4376	-0.0504	-0.1086	0.2783	0.0231	0.0282	0.0695	0.067	0.0825	-28.8554	3.2861	10.3254
22	2.3037	0.5784	0.4142	0.9585	-0.5618	1.411	-0.134	0.1792	0.1063	-0.3184	-0.0724	0.0176	-0.208	0.1375	0.2064	0.3694	0.0493	-0.0194	0.1179	0.0716	0.19	-30.8291	10.8497	6.6021
23	3.0196	1.046	2.9711	0.7809	1.4353	4.5252	-0.2957	0.3427	0.2424	-0.2051	0.0561	-0.0137	-0.433	0.1576	0.2396	0.301	0.0573	-0.0561	0.0998	0.0658	0.1838	-33.8724	18.7677	12.8965
24	4.5937	1.4913	-0.4088	6.9286	0.8759	2.0045	0.0868	0.4689	-0.0535	0.0577	-0.3744	-0.7044	0.1203	0.17	0.2876	0.1501	-0.0366	0.0596	0.1841	0.0834	0.1793	-15.5718	-43.0494	8.3224
25	4.7919	0.6852	2.0508	5.8298	-1.023	1.5301	-0.0688	-0.1798	0.0574	0.2011	-0.0848	0.1127	0.1344	-0.1834	0.1537	0.156	-0.0954	0.0684	0.1055	0.0021	0.1286	-24.6318	-37.1163	14.9753
26	2.6444	1.1828	-3.7026	3.7792	-2.1521	6.9256	-0.1479	-0.0304	-0.2174	0.1302	-0.0155	-0.5181	0.3571	0.1234	0.1634	0.0856	-0.0427	-0.0263	0.1002	0.0147	0.1293	-19.0894	-50.4909	14.9495
27	2.6992	-0.6425	-0.2057	2.5464	-0.1113	4.1548	0.2368	0.1192	-0.3194	0.0695	-0.2697	-0.2726	0.3503	0.3678	0.0329	0.2409	-0.0166	-0.0002	0.0736	0.0072	0.1012	-23.0353	-56.9039	10.0333
28	4.3318	-1.3127	-0.01	0.4352	0.5036	8.8805	-0.1764	0.3335	0.0155	0.1019	-0.0899	0.0011	0.2655	-0.2426	0.2663	0.1975	0.0034	-0.0032	0.1587	-0.0281	0.1765	-30.0018	-63.1462	6.8979
29	6.0921	-2.5733	1.1952	3.6041	0.144	1.6005	0.4093	-0.2175	-0.7469	-0.1583	-0.1058	0.4502	0.3513	-0.0452	-0.3035	0.3645	-0.1143	0.0287	0.068	-0.039	0.1815	-34.4258	-57.6055	14.7736
30	5.8514	0.5342	1.4891	4.8811	-1.1152	4.7559	0.0203	0.7036	-0.7427	-0.3785	0.2016	0.2346	0.6067	-0.0937	-0.2219	0.213	0.0519	0.035	0.1691	-0.0419	0.1395	1.4047	-42.2714	22.9531
31	3.7303	-1.4268	-3.117	2.528	-0.3847	6.2309	-0.1311	0.5167	-0.1362	-0.1586	0.0003	0.1606	0.2701	0.0974	0.1309	0.229	0.0293	0.0547	0.3225	0.0161	0.118	4.9667	-37.6963	25.5576
32	2.5944	1.2841	1.1341	0.9547	1.7136	8.4097	0.0674	-0.0169	-0.0368	-0.1835	-0.0916	-0.1633	-0.1068	-0.3041	0.0242	0.3284	0.1263	0.1344	0.117	-0.0004	0.2012	6.7772	-42.664	40.8044
33	1.9977	0.1128	1.0425	1.9145	-0.0531	2.6311	-0.0107	0.4382	-0.2574	-0.2577	-0.1797	-0.2691	0.5054	0.5055	0.1903	0.3931	0.2448	0.178	0.3326	-0.0116	0.1887	13.5653	-48.0365	30.7446
34	8.7952	4.4296	-0.2534	3.6367	0.557	2.8656	0.2062	0.5744	-0.6755	-0.2423	0.1142	-0.5817	0.54	0.3047	-0.3204	0.4011	0.1808	0.0983	0.1254	-0.0398	0.2398	10.2977	-60.2399	35.1435
35	5.5778	3.4068	-0.2549	2.6505	-0.0671	1.1664	0.0148	0.3882	-0.7988	-0.3743	0.0377	-0.6318	0.3199	0.1703	-0.0525	0.4087	0.2129	0.1153	0.1687	-0.0569	0.3055	11.252	-55.3962	37.9744

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 24
2	X-RAY DIFFRACTION	2	A	25 - 48
3	X-RAY DIFFRACTION	3	A	49 - 73
4	X-RAY DIFFRACTION	4	A	74 - 85
5	X-RAY DIFFRACTION	5	A	86 - 111
6	X-RAY DIFFRACTION	6	A	112 - 170
7	X-RAY DIFFRACTION	7	B	2 - 23
8	X-RAY DIFFRACTION	8	B	24 - 52
9	X-RAY DIFFRACTION	9	B	53 - 85
10	X-RAY DIFFRACTION	10	B	86 - 108
11	X-RAY DIFFRACTION	11	B	109 - 170
12	X-RAY DIFFRACTION	12	C	2 - 23
13	X-RAY DIFFRACTION	13	C	24 - 53
14	X-RAY DIFFRACTION	14	C	54 - 88
15	X-RAY DIFFRACTION	15	C	89 - 103
16	X-RAY DIFFRACTION	16	C	104 - 139
17	X-RAY DIFFRACTION	17	C	140 - 171
18	X-RAY DIFFRACTION	18	D	2 - 22
19	X-RAY DIFFRACTION	19	D	23 - 34
20	X-RAY DIFFRACTION	20	D	35 - 52
21	X-RAY DIFFRACTION	21	D	53 - 87
22	X-RAY DIFFRACTION	22	D	88 - 128
23	X-RAY DIFFRACTION	23	D	129 - 173
24	X-RAY DIFFRACTION	24	E	4 - 22
25	X-RAY DIFFRACTION	25	E	23 - 53
26	X-RAY DIFFRACTION	26	E	54 - 87
27	X-RAY DIFFRACTION	27	E	88 - 129
28	X-RAY DIFFRACTION	28	E	130 - 138
29	X-RAY DIFFRACTION	29	E	139 - 170
30	X-RAY DIFFRACTION	30	F	2 - 42
31	X-RAY DIFFRACTION	31	F	43 - 71
32	X-RAY DIFFRACTION	32	F	72 - 85
33	X-RAY DIFFRACTION	33	F	86 - 125
34	X-RAY DIFFRACTION	34	F	126 - 149
35	X-RAY DIFFRACTION	35	F	150 - 173

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