PDB-6e1x: Crystal structure of product-bound complex of spermidine/spermine...

ID or keywords:

Entry

Database: PDB / ID: 6e1x

Title

Crystal structure of product-bound complex of spermidine/spermine N-acetyltransferase SpeG

Components

Spermidine N(1)-acetyltransferase

Keywords

TRANSFERASE / SpeG / polyamine / GNAT / N-acetyltransferase / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

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: 1.35 Å

Authors

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

Citation

Journal: To Be Published
Title: Crystal structure of product-bound complex of spermidine/spermine N-acetyltransferase SpeG from Vibrio cholerae.
Authors: Filippova, E.V. / Kiryukhina, O. / Anderson, W.F.

History

Deposition	Jul 10, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 10, 2019	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	6e1x_validation.pdf.gz	537.2 KB	Display	wwPDB validaton report
Full document	6e1x_full_validation.pdf.gz	552.6 KB	Display
Data in XML	6e1x_validation.xml.gz	59.1 KB	Display
Data in CIF	6e1x_validation.cif.gz	87.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e1/6e1x ftp://data.pdbj.org/pub/pdb/validation_reports/e1/6e1x	HTTPS FTP

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Related structure data

Related structure data	4mi4S S: Starting model for refinement
Similar structure data	4mj8-1 4mi4-1 4mhd-1 7ky4-1 7kwj-1 6cy6-1 7ky3-1 4r87-1 6vfn-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	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (4) #97 - Jan 2008 Circadian Clock Proteins similarity (4) #15 - Mar 2001 Transfer RNA similarity (1) #23 - Nov 2001 DNA similarity (1)

Deposited unit

A: Spermidine N(1)-acetyltransferase

B: Spermidine N(1)-acetyltransferase

C: Spermidine N(1)-acetyltransferase

D: Spermidine N(1)-acetyltransferase

E: Spermidine N(1)-acetyltransferase

F: Spermidine N(1)-acetyltransferase

hetero molecules

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

1

A: Spermidine N(1)-acetyltransferase

D: Spermidine N(1)-acetyltransferase

E: Spermidine N(1)-acetyltransferase

hetero molecules

A: Spermidine N(1)-acetyltransferase

D: Spermidine N(1)-acetyltransferase

E: Spermidine N(1)-acetyltransferase

hetero molecules

A: Spermidine N(1)-acetyltransferase

D: Spermidine N(1)-acetyltransferase

E: Spermidine N(1)-acetyltransferase

hetero molecules

A: Spermidine N(1)-acetyltransferase

D: Spermidine N(1)-acetyltransferase

E: Spermidine N(1)-acetyltransferase

hetero molecules

defined by author&software
Evidence: gel filtration
258 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Spermidine N(1)-acetyltransferase

C: Spermidine N(1)-acetyltransferase

F: Spermidine N(1)-acetyltransferase

hetero molecules

B: Spermidine N(1)-acetyltransferase

C: Spermidine N(1)-acetyltransferase

F: Spermidine N(1)-acetyltransferase

hetero molecules

B: Spermidine N(1)-acetyltransferase

C: Spermidine N(1)-acetyltransferase

F: Spermidine N(1)-acetyltransferase

hetero molecules

B: Spermidine N(1)-acetyltransferase

C: Spermidine N(1)-acetyltransferase

F: Spermidine N(1)-acetyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	185.979, 186.502, 73.722
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	21
Space group name H-M	C222

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ASN	ASN	LEU	LEU	A	A	2 - 169	5 - 172
2	1	ASN	ASN	LEU	LEU	B	B	2 - 169	5 - 172
1	2	ASN	ASN	ASN	ASN	A	A	2 - 170	5 - 173
2	2	ASN	ASN	ASN	ASN	C	C	2 - 170	5 - 173
1	3	ASN	ASN	ASN	ASN	A	A	2 - 170	5 - 173
2	3	ASN	ASN	ASN	ASN	D	D	2 - 170	5 - 173
1	4	GLN	GLN	ASN	ASN	A	A	4 - 170	7 - 173
2	4	GLN	GLN	ASN	ASN	E	E	4 - 170	7 - 173
1	5	GLN	GLN	ASN	ASN	A	A	4 - 170	7 - 173
2	5	GLN	GLN	ASN	ASN	F	F	4 - 170	7 - 173
1	6	ASN	ASN	LEU	LEU	B	B	2 - 169	5 - 172
2	6	ASN	ASN	LEU	LEU	C	C	2 - 169	5 - 172
1	7	ASN	ASN	LEU	LEU	B	B	2 - 169	5 - 172
2	7	ASN	ASN	LEU	LEU	D	D	2 - 169	5 - 172
1	8	GLN	GLN	LEU	LEU	B	B	4 - 169	7 - 172
2	8	GLN	GLN	LEU	LEU	E	E	4 - 169	7 - 172
1	9	GLN	GLN	LEU	LEU	B	B	4 - 169	7 - 172
2	9	GLN	GLN	LEU	LEU	F	F	4 - 169	7 - 172
1	10	SER	SER	GLU	GLU	C	C	-2 - 173	1 - 176
2	10	SER	SER	GLU	GLU	D	D	-2 - 173	1 - 176
1	11	GLN	GLN	ASN	ASN	C	C	4 - 170	7 - 173
2	11	GLN	GLN	ASN	ASN	E	E	4 - 170	7 - 173
1	12	GLN	GLN	ASN	ASN	C	C	4 - 170	7 - 173
2	12	GLN	GLN	ASN	ASN	F	F	4 - 170	7 - 173
1	13	GLN	GLN	ASN	ASN	D	D	4 - 170	7 - 173
2	13	GLN	GLN	ASN	ASN	E	E	4 - 170	7 - 173
1	14	GLN	GLN	ASN	ASN	D	D	4 - 170	7 - 173
2	14	GLN	GLN	ASN	ASN	F	F	4 - 170	7 - 173
1	15	GLN	GLN	ARG	ARG	E	E	4 - 171	7 - 174
2	15	GLN	GLN	ARG	ARG	F	F	4 - 171	7 - 174

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Spermidine N(1)-acetyltransferase / SAT / Spermidine/spermine N(1)-acetyltransferase / SSAT Mass: 20975.646 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) (bacteria) Strain: ATCC 39315 / El Tor Inaba N16961 / Gene: speG, VC_A0947 / Plasmid: MCSG7 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)magic / References: UniProt: Q9KL03, diamine N-acetyltransferase

#1: Protein

Spermidine N(1)-acetyltransferase / SAT / Spermidine/spermine N(1)-acetyltransferase / SSAT

Mass: 20975.646 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) (bacteria)
Strain: ATCC 39315 / El Tor Inaba N16961 / Gene: speG, VC_A0947 / Plasmid: MCSG7 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)magic / References: UniProt: Q9KL03, diamine N-acetyltransferase

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Non-polymers , 7 types, 1489 molecules

#2: Chemical	ChemComp-SPM / SPERMINE Mass: 202.340 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₂₆N₄
#3: Chemical	ChemComp-SP5 / N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide / N1-AcSpermine Mass: 244.377 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₂H₂₈N₄O
#4: Chemical	ChemComp-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL Mass: 118.174 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#5: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#6: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL Mass: 118.174 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#7: Chemical	ChemComp-HLG / N-{3-[(4-aminobutyl)amino]propyl}acetamide Mass: 187.283 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₉H₂₁N₃O
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1469 / 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: 2.54 Å³/Da / Density % sol: 51.57 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.01 M magnesium chloride, 0.1 M Tris, 2% isopropanol

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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: RAYONIX MX-300 / Detector: CCD / Date: Dec 14, 2015 / Details: beryllium lenses
Radiation	Monochromator: diamond(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 1.35→30 Å / Num. obs: 276661 / % possible obs: 99 % / Redundancy: 7.5 % / R_merge(I) obs: 0.053 / Net I/σ(I): 33.95
Reflection shell	Resolution: 1.35→1.37 Å / Redundancy: 7.4 % / R_merge(I) obs: 0.653 / Mean I/σ(I) obs: 3.13 / Num. unique obs: 13600 / % possible all: 97.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
BLU-MAX		data collection
HKL-3000		data reduction
HKL-3000		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 4MI4

4mi4

Resolution: 1.35→30 Å / Cor.coef. F_o:F_c: 0.982 / Cor.coef. F_o:F_c free: 0.976 / SU B: 1.349 / SU ML: 0.026 / Cross valid method: THROUGHOUT / ESU R: 0.044 / ESU R Free: 0.043 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1512	13914	5 %	RANDOM
R_work	0.12334	-	-	-
obs	0.12473	262723	98.8 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 18.579 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.28 Å²	0 Å²	0 Å²
2-	-	-0.36 Å²	0 Å²
3-	-	-	0.65 Å²

Refinement step

Cycle: 1 / Resolution: 1.35→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8681	0	220	1471	10372

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.019	9911
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	9144
X-RAY DIFFRACTION	r_angle_refined_deg	1.721	1.95	13462
X-RAY DIFFRACTION	r_angle_other_deg	1.039	3	21170
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.956	5	1184
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.426	23.843	575
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.741	15	1720
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.267	15	84
X-RAY DIFFRACTION	r_chiral_restr	0.118	0.2	1405
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	11343
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2223
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	1.403	1.181	4522
X-RAY DIFFRACTION	r_mcbond_other	1.394	7.738	4519
X-RAY DIFFRACTION	r_mcangle_it	1.746		5776
X-RAY DIFFRACTION	r_mcangle_other	1.75		5777
X-RAY DIFFRACTION	r_scbond_it	2.165	1.476	5389
X-RAY DIFFRACTION	r_scbond_other	2.164	1.476	5389
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.622	2.116	7687
X-RAY DIFFRACTION	r_long_range_B_refined	3.489		11423
X-RAY DIFFRACTION	r_long_range_B_other	2.685		10950
X-RAY DIFFRACTION	r_rigid_bond_restr	3.147	3	9812
X-RAY DIFFRACTION	r_sphericity_free	15.808	5	90
X-RAY DIFFRACTION	r_sphericity_bonded	8.672	5	9648

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	12226	0.05
1	2	B	12226	0.05
2	1	A	11620	0.09
2	2	C	11620	0.09
3	1	A	11608	0.1
3	2	D	11608	0.1
4	1	A	11520	0.11
4	2	E	11520	0.11
5	1	A	11546	0.1
5	2	F	11546	0.1
6	1	B	11558	0.09
6	2	C	11558	0.09
7	1	B	11526	0.1
7	2	D	11526	0.1
8	1	B	11480	0.1
8	2	E	11480	0.1
9	1	B	11506	0.1
9	2	F	11506	0.1
10	1	C	12640	0.06
10	2	D	12640	0.06
11	1	C	11244	0.12
11	2	E	11244	0.12
12	1	C	11266	0.12
12	2	F	11266	0.12
13	1	D	11190	0.12
13	2	E	11190	0.12
14	1	D	11170	0.13
14	2	F	11170	0.13
15	1	E	12510	0.06
15	2	F	12510	0.06

LS refinement shell

Resolution: 1.348→1.383 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.212	1004	-
R_work	0.186	18712	-
obs	-	-	95.9 %

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	1.5827	-0.6047	-0.4728	1.4535	0.1313	0.4591	0.0969	0.0591	-0.0524	-0.1225	-0.0908	0.0397	0.0035	-0.0098	-0.0062	0.0279	0.0153	-0.0087	0.0309	-0.0033	0.0038	-24.5741	-13.8356	15.9755
2	0.6532	-0.0032	0.1201	0.9155	0.0384	0.0773	0.0412	0.0224	-0.007	-0.0581	-0.046	-0.0622	-0.0076	0.0086	0.0048	0.0282	0.016	0.0056	0.0408	0.0083	0.0066	-19.3435	-12.8909	20.221
3	0.4874	-0.368	1.2043	0.865	-0.6365	3.5114	0.0025	0.065	0.0029	-0.0146	-0.065	0.0075	-0.0745	0.0327	0.0626	0.0138	0.0217	-0.0099	0.0779	0.0033	0.0163	-27.4216	-22.8992	21.1198
4	0.7689	-0.5098	0.0122	0.6641	0.1155	0.1528	0.0323	0.0985	-0.0663	-0.0317	-0.0564	0.0606	-0.0031	-0.0014	0.0242	0.0202	0.0053	-0.0109	0.0443	-0.0036	0.0143	-35.9259	-23.3572	27.3404
5	4.3835	2.7133	-3.118	6.7107	-1.3891	4.4138	-0.1338	0.24	-0.2603	-0.1877	0.0576	-0.0049	0.4266	-0.1045	0.0762	0.1119	0.0016	-0.0302	0.047	-0.0145	0.0681	-29.4074	-38.7417	26.3634
6	1.4854	0.6359	-0.108	1.419	-0.4799	0.5453	-0.0961	0.1195	-0.0371	-0.0485	0.1005	-0.0474	0.0111	0.011	-0.0044	0.0284	-0.0147	0.0033	0.0309	-0.0094	0.0034	-79.1838	-24.6467	52.8416
7	0.9915	0.1815	0.0193	0.619	0.1541	0.0696	-0.049	0.0378	0.0382	0.0009	0.0404	-0.0068	-0.0049	-0.0023	0.0086	0.0367	-0.0118	-0.0086	0.0283	0.0022	0.0076	-81.0914	-19.1331	58.9717
8	0.9177	0.195	0.4187	0.139	0.4833	2.5167	-0.0684	0.0489	0.0084	-0.037	0.0026	-0.0016	-0.0027	-0.094	0.0658	0.0771	-0.0211	-0.0033	0.0162	-0.0102	0.0194	-71.3224	-26.6178	56.8075
9	0.6992	0.5513	-0.1966	0.8733	-0.0249	0.1834	-0.0704	0.0438	-0.0646	-0.1194	0.0437	-0.0684	0.0053	-0.0124	0.0266	0.046	-0.0061	0.0038	0.0218	-0.0124	0.013	-69.3253	-35.4021	63.4154
10	6.8369	-4.9733	-1.557	8.0583	-3.1622	4.5116	0.1695	0.0218	0.0399	-0.263	-0.348	-0.2238	0.0985	0.347	0.1785	0.018	-0.0248	0.0253	0.194	-0.0437	0.0476	-54.3156	-29.4252	63.2159
11	8.6307	1.5372	-5.5408	1.4378	-1.2772	3.6301	0.0346	0.2925	0.1501	0.0109	0.062	0.0292	-0.0211	-0.195	-0.0965	0.0118	-0.0133	0.0037	0.0595	0.0058	0.0041	-56.8539	14.425	45.1886
12	0.4672	-0.2556	-0.0677	0.9152	-0.0185	0.0172	0.0076	-0.024	0.0078	-0.0794	0.0049	0.064	0.0102	0.0029	-0.0125	0.0303	-0.0074	-0.0131	0.019	0.0037	0.0196	-69.3083	-0.9778	58.1836
13	0.319	0.0783	-0.1461	0.2456	-0.2504	0.3027	-0.0074	0.044	0.0195	-0.0379	0.0093	-0.0091	0.0254	-0.0307	-0.0019	0.0304	0.0084	0.0106	0.0461	-0.0049	0.0091	-56.0358	7.3201	58.6938
14	0.4348	0.1321	-0.112	0.9541	-0.0963	0.0587	-0.0077	0.0346	-0.0274	-0.0307	-0.0104	-0.1269	0.0103	-0.0416	0.0182	0.0291	-0.0066	0.0056	0.0485	-0.0047	0.0177	-49.7905	-4.14	67.7138
15	7.3255	2.0658	-0.3733	1.0224	-0.1346	0.0221	-0.0233	0.2057	0.2338	-0.0281	0.0393	0.0646	-0.0009	-0.0011	-0.016	0.0223	-0.0154	0.0207	0.0775	-0.0031	0.0501	-45.4762	21.0836	63.6784
16	0.8026	1.5916	-0.9302	7.9329	-3.9518	2.0078	0.0596	-0.0026	0.0523	0.1678	0.0228	0.1553	-0.0902	-0.008	-0.0824	0.048	-0.0067	0.0067	0.0142	0.0065	0.0076	-13.772	-33.8233	63.9346
17	1.7328	-0.8213	-0.1453	1.4105	0.3398	0.1764	-0.034	-0.1557	0.0404	-0.0175	0.0594	0.002	0.0039	0.0195	-0.0254	0.0241	-0.013	0.002	0.0427	-0.0088	0.0122	3.5692	-26.9704	55.6807
18	0.5814	0.0891	-0.1124	0.9195	0.0265	0.0388	0.0252	-0.0366	0.0704	0.0512	-0.0043	0.0531	0.007	0.0235	-0.0209	0.0322	0.0042	0.0014	0.0339	-0.0161	0.0165	-3.1609	-23.9814	52.3914
19	0.3541	0.0408	-0.1889	0.1739	-0.0201	0.1441	-0.0122	-0.0456	-0.0409	0.0201	0.0021	0.0071	-0.0193	0.0151	0.0101	0.0449	0.0054	-0.0027	0.0319	0.012	0.0165	-4.1834	-40.1771	48.2194
20	1.7361	1.8625	-0.1706	8.7641	-0.0388	0.0206	0.0425	-0.0098	0.0677	0.2918	-0.0369	0.2437	0.0073	-0.0027	-0.0056	0.0758	-0.0187	0.0025	0.0282	0.0163	0.0352	-21.3187	-47.9211	47.3531
21	0.2024	-0.1112	0.0807	0.9953	0.2467	0.4031	-0.0127	0.0087	-0.0132	0.0702	0.0219	0.038	0.0207	-0.0206	-0.0092	0.0151	0.0032	0.0119	0.0421	0.0065	0.0138	-23.4032	-16.4917	56.0697
22	0.9375	-0.0561	0.1794	1.0986	-0.4679	0.236	-0.0018	-0.0435	0.0002	0.0327	0.0033	-0.0234	-0.002	-0.0118	-0.0015	0.0359	0.0025	-0.0102	0.0294	-0.0028	0.0129	-21.9956	-9.1147	53.8781
23	0.6717	-0.1726	0.8185	1.17	-1.3813	3.5452	-0.0212	-0.0266	0.0004	0.049	-0.027	-0.0327	0.0186	-0.0182	0.0482	0.0224	-0.0062	-0.0036	0.0172	0.0004	0.002	-32.317	-11.6982	48.0124
24	0.5461	0.1462	-0.2089	1.5867	0.6989	0.7823	0.0048	-0.1104	-0.0257	0.1592	-0.0479	0.0942	0.0655	-0.0164	0.0431	0.029	-0.0016	0.0136	0.0569	0.0096	0.0097	-40.0857	-15.029	51.2042
25	1.2113	-0.9759	-0.1934	1.3057	0.3258	0.1529	0.0004	-0.1187	-0.0866	0.0104	0.0146	0.0832	-0.0071	-0.0098	-0.0149	0.02	0.002	0.0063	0.0397	0.0088	0.0227	-37.9924	-22.4552	43.0382
26	0.7288	0.0749	0.0586	0.0473	0.0013	0.0244	0.0165	-0.0003	-0.0049	-0.0061	-0.0161	-0.0146	0.0177	0.0068	-0.0003	0.0342	-0.0033	-0.0001	0.0272	0.0033	0.0191	-79.5829	-21.6805	90.0023
27	0.6233	0.1131	0.8911	0.7474	1.1145	4.3101	-0.0073	-0.0705	-0.0109	0.0582	-0.0112	-0.0003	0.015	-0.0546	0.0185	0.0241	0.0039	-0.001	0.0242	0.001	0.0008	-82.5527	-31.3619	89.263
28	2.4787	2.9551	0.448	5.135	1.494	2.4636	0.1429	-0.2418	-0.1829	0.5804	-0.14	-0.1667	0.1963	0.1468	-0.0029	0.1693	0.0297	-0.0257	0.1194	0.0295	0.0319	-78.3906	-37.8109	98.4253
29	2.2528	-0.0081	-0.6299	0.3574	-0.2293	0.6346	-0.0191	-0.1325	-0.0974	0.0625	-0.008	-0.0175	0.0178	0.0302	0.0271	0.0435	-0.0021	-0.0063	0.02	0.0085	0.006	-77.3613	-40.6026	84.5694
30	1.4096	0.9542	-0.3692	1.1369	-0.1948	0.1936	0.0107	-0.0057	-0.0935	0.1239	0.0031	-0.0799	0.0112	-0.0074	-0.0138	0.0427	-0.0025	-0.0078	0.0201	0.0062	0.0217	-71.4899	-38.5059	80.0301

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 32
2	X-RAY DIFFRACTION	2	A	33 - 69
3	X-RAY DIFFRACTION	3	A	70 - 105
4	X-RAY DIFFRACTION	4	A	106 - 165
5	X-RAY DIFFRACTION	5	A	166 - 170
6	X-RAY DIFFRACTION	6	B	2 - 32
7	X-RAY DIFFRACTION	7	B	33 - 64
8	X-RAY DIFFRACTION	8	B	65 - 101
9	X-RAY DIFFRACTION	9	B	102 - 165
10	X-RAY DIFFRACTION	10	B	166 - 170
11	X-RAY DIFFRACTION	11	C	-2 - 7
12	X-RAY DIFFRACTION	12	C	8 - 59
13	X-RAY DIFFRACTION	13	C	60 - 141
14	X-RAY DIFFRACTION	14	C	142 - 165
15	X-RAY DIFFRACTION	15	C	166 - 173
16	X-RAY DIFFRACTION	16	D	-2 - 9
17	X-RAY DIFFRACTION	17	D	10 - 33
18	X-RAY DIFFRACTION	18	D	34 - 75
19	X-RAY DIFFRACTION	19	D	76 - 166
20	X-RAY DIFFRACTION	20	D	167 - 173
21	X-RAY DIFFRACTION	21	E	5 - 36
22	X-RAY DIFFRACTION	22	E	37 - 70
23	X-RAY DIFFRACTION	23	E	71 - 93
24	X-RAY DIFFRACTION	24	E	94 - 141
25	X-RAY DIFFRACTION	25	E	142 - 170
26	X-RAY DIFFRACTION	26	F	5 - 59
27	X-RAY DIFFRACTION	27	F	60 - 91
28	X-RAY DIFFRACTION	28	F	92 - 105
29	X-RAY DIFFRACTION	29	F	106 - 143
30	X-RAY DIFFRACTION	30	F	144 - 171

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