PDB-6dau: Crystal structure of E33Q and E41Q mutant forms of the spermidine...

ID or keywords:

Entry

Database: PDB / ID: 6dau

Title

Crystal structure of E33Q and E41Q mutant forms of the spermidine/spermine N-acetyltransferase SpeG from Vibrio cholerae

Components

Spermidine N1-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 O1 biovar El Tor (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.26 Å

Authors

Filippova, E.V. / Minasov, G. / Beahan, A. / Kulyavtsev, P. / Tan, L. / Tran, D. / Kuhn, M.L. / Anderson, W.F. / Satchell, K.J.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: To be Published
Title: Crystal structure of E33Q and E41Q mutant forms of the spermidine/spermine N-acetyltransferase SpeG from Vibrio cholerae.
Authors: Filippova, E.V. / Minasov, G. / Beahan, A. / Kulyavtsev, P. / Anderson, W.F. / Satchell, K.J.F. / Joachimiak, A.

History

Deposition	May 2, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 4, 2018	Provider: repository / Type: Initial release
Revision 1.1	Dec 18, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Oct 4, 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

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/da/6dau ftp://data.pdbj.org/pub/pdb/validation_reports/da/6dau	HTTPS FTP

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Related structure data

Related structure data	5cnpS S: Starting model for refinement
Similar structure data	7kwh-d 5cnp-1 6gef-d 6okv-d 6geb-2 5ing-d 6ojz-d 6ojx-2 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)

Deposited unit

A: Spermidine N1-acetyltransferase

B: Spermidine N1-acetyltransferase

C: Spermidine N1-acetyltransferase

D: 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

C: Spermidine N1-acetyltransferase

D: Spermidine N1-acetyltransferase

hetero molecules

A: Spermidine N1-acetyltransferase

B: Spermidine N1-acetyltransferase

C: Spermidine N1-acetyltransferase

D: Spermidine N1-acetyltransferase

hetero molecules

E: Spermidine N1-acetyltransferase

F: Spermidine N1-acetyltransferase

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

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_556	-x,y,-z+1	1
crystal symmetry operation	3_445	x-1/2,y-1/2,z	1
crystal symmetry operation	4_546	-x+1/2,y-1/2,-z+1	1
crystal symmetry operation	3_444	x-1/2,y-1/2,z-1	1
crystal symmetry operation	4_547	-x+1/2,y-1/2,-z+2	1

Unit cell

Length a, b, c (Å)	160.235, 133.016, 77.711
Angle α, β, γ (deg.)	90.00, 113.39, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	A-347- HOH

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	SER	SER	LEU	LEU	A	A	3 - 169	3 - 169
2	1	SER	SER	LEU	LEU	B	B	3 - 169	3 - 169
1	2	ASN	ASN	ASN	ASN	A	A	2 - 170	2 - 170
2	2	ASN	ASN	ASN	ASN	C	C	2 - 170	2 - 170
1	3	ASN	ASN	ASN	ASN	A	A	2 - 170	2 - 170
2	3	ASN	ASN	ASN	ASN	D	D	2 - 170	2 - 170
1	4	GLN	GLN	ARG	ARG	A	A	4 - 171	4 - 171
2	4	GLN	GLN	ARG	ARG	E	E	4 - 171	4 - 171
1	5	GLN	GLN	LEU	LEU	A	A	4 - 169	4 - 169
2	5	GLN	GLN	LEU	LEU	F	F	4 - 169	4 - 169
1	6	SER	SER	LEU	LEU	B	B	3 - 169	3 - 169
2	6	SER	SER	LEU	LEU	C	C	3 - 169	3 - 169
1	7	SER	SER	LEU	LEU	B	B	3 - 169	3 - 169
2	7	SER	SER	LEU	LEU	D	D	3 - 169	3 - 169
1	8	GLN	GLN	ASN	ASN	B	B	4 - 170	4 - 170
2	8	GLN	GLN	ASN	ASN	E	E	4 - 170	4 - 170
1	9	GLN	GLN	LEU	LEU	B	B	4 - 169	4 - 169
2	9	GLN	GLN	LEU	LEU	F	F	4 - 169	4 - 169
1	10	ASN	ASN	ARG	ARG	C	C	2 - 171	2 - 171
2	10	ASN	ASN	ARG	ARG	D	D	2 - 171	2 - 171
1	11	GLN	GLN	GLU	GLU	C	C	4 - 173	4 - 173
2	11	GLN	GLN	GLU	GLU	E	E	4 - 173	4 - 173
1	12	GLN	GLN	LEU	LEU	C	C	4 - 169	4 - 169
2	12	GLN	GLN	LEU	LEU	F	F	4 - 169	4 - 169
1	13	GLN	GLN	GLU	GLU	D	D	4 - 173	4 - 173
2	13	GLN	GLN	SER	SER	E	E	4 - 172	4 - 172
1	14	GLN	GLN	LEU	LEU	D	D	4 - 169	4 - 169
2	14	GLN	GLN	LEU	LEU	F	F	4 - 169	4 - 169
1	15	GLN	GLN	ASN	ASN	E	E	4 - 170	4 - 170
2	15	GLN	GLN	ASN	ASN	F	F	4 - 170	4 - 170

NCS ensembles :

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

#1: Protein	Spermidine N1-acetyltransferase Mass: 20701.416 Da / Num. of mol.: 6 / Mutation: E33Q, E41Q Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae O1 biovar El Tor (bacteria) Gene: C4E16_17415 / Plasmid: MCSG7 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: A0A2L2MBX3, UniProt: Q9KL03*PLUS, diamine N-acetyltransferase
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 217 / 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: 3.06 Å³/Da / Density % sol: 59.8 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.01 M magnesium chloride, 0.1 M Tris, 10% 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: Apr 11, 2017 / 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: 2.26→30 Å / Num. obs: 68104 / % possible obs: 98.7 % / Redundancy: 3.7 % / R_merge(I) obs: 0.06 / Net I/σ(I): 30.2
Reflection shell	Resolution: 2.26→2.3 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.64 / % possible all: 100

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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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 5CNP

5cnp

Resolution: 2.26→30 Å / Cor.coef. F_o:F_c: 0.967 / Cor.coef. F_o:F_c free: 0.959 / SU B: 13.282 / SU ML: 0.154 / Cross valid method: THROUGHOUT / ESU R: 0.242 / ESU R Free: 0.186 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.216	3393	5 %	RANDOM
R_work	0.189	-	-	-
obs	0.19	64711	98.2 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 74.08 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.45 Å²	0 Å²	1.46 Å²
2-	-	-3.02 Å²	0 Å²
3-	-	-	1.61 Å²

Refinement step

Cycle: LAST / Resolution: 2.26→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8569	0	18	217	8804

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.019	8859
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.581	1.934	11963
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.634	5	1020
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.601	24.007	534
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.941	15	1562
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.947	15	70
X-RAY DIFFRACTION	r_chiral_restr	0.112	0.2	1257
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	6934
X-RAY DIFFRACTION	r_gen_planes_other
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	2.68	5.115	4083
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	4.009	7.645	5102
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.437	5.363	4776
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	7.157	67.434	12814
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

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	11346	0.06
1	2	B	11346	0.06
2	1	A	11480	0.06
2	2	C	11480	0.06
3	1	A	11502	0.06
3	2	D	11502	0.06
4	1	A	10990	0.06
4	2	E	10990	0.06
5	1	A	11176	0.06
5	2	F	11176	0.06
6	1	B	11244	0.05
6	2	C	11244	0.05
7	1	B	11312	0.04
7	2	D	11312	0.04
8	1	B	10870	0.05
8	2	E	10870	0.05
9	1	B	11212	0.05
9	2	F	11212	0.05
10	1	C	11510	0.05
10	2	D	11510	0.05
11	1	C	11086	0.07
11	2	E	11086	0.07
12	1	C	11110	0.06
12	2	F	11110	0.06
13	1	D	10898	0.06
13	2	E	10898	0.06
14	1	D	11176	0.06
14	2	F	11176	0.06
15	1	E	10688	0.06
15	2	F	10688	0.06

LS refinement shell

Resolution: 2.27→2.32 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.314	239	-
R_work	0.286	4514	-
obs	-	-	93.82 %

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	2.65	0.0244	0.4559	6.5165	-1.3967	3.647	0.1366	0.2759	-0.1203	-0.3617	-0.0499	0.0702	-0.025	0.3236	-0.0867	0.0866	-0.0284	0.0101	0.0922	-0.0042	0.0463	2.8935	54.8113	20.1231
2	4.0553	0.981	2.5462	7.2938	-1.6566	2.3392	-0.2573	0.319	-0.0545	-0.0157	0.2171	-0.0866	-0.1961	0.1754	0.0401	0.1995	-0.0471	-0.0213	0.2233	-0.0139	0.1768	7.2457	52.1429	34.2542
3	1.9954	0.3881	-0.6584	2.6952	0.2107	1.3008	-0.0179	0.1166	-0.0602	-0.1955	0.1573	0.0733	0.0918	0.1465	-0.1394	0.046	-0.0246	-0.0461	0.0927	-0.0036	0.1261	0.3451	51.6088	26.1774
4	3.029	0.2514	-1.0112	1.3429	0.1227	1.2079	0.0253	-0.0579	0.288	-0.0515	0.062	-0.0392	-0.2981	0.1373	-0.0873	0.101	-0.05	0.0179	0.0638	-0.01	0.2247	1.3221	66.4236	29.9571
5	4.4228	-0.7599	1.1675	3.8011	-0.1496	5.1486	0.0105	0.0097	0.8015	0.0132	0.0139	-0.3215	-0.5841	0.3621	-0.0244	0.1169	-0.0894	0.0654	0.0776	-0.0783	0.3385	9.2983	73.3867	36.659
6	5.438	-2.7258	2.9041	2.8489	-2.4136	2.6119	0.0932	0.0843	0.8782	-0.1843	-0.2981	-0.3369	0.0188	0.3484	0.2049	0.1529	-0.0785	0.0514	0.1391	-0.0628	0.3249	6.0974	69.2008	38.0479
7	5.452	2.0481	-0.4911	6.3048	0.4608	3.8355	-0.182	-0.0088	-0.0352	-0.7048	-0.0376	0.0655	0.2345	0.337	0.2196	0.1635	0.0735	0.0418	0.157	0.0367	0.0314	17.2906	32.7763	29.7494
8	1.87	-0.4047	-1.4453	6.4896	-0.4358	2.0174	-0.0751	-0.2333	-0.079	-0.3511	-0.0993	0.0185	0.2296	0.0938	0.1745	0.1071	0.0637	0.0032	0.1556	0.0191	0.0613	9.2091	27.8321	38.7474
9	1.878	0.6057	0.6891	2.0775	0.3899	2.0747	-0.011	0.0465	0.0465	-0.183	-0.0965	-0.249	-0.0161	0.3395	0.1075	0.0291	0.0551	0.0289	0.2335	0.0567	0.0587	18.9016	37.9037	38.3813
10	6.4652	1.7227	-0.183	5.2805	3.8452	3.344	-0.2272	0.1629	-0.3884	-0.654	0.2553	-0.4431	-0.4226	0.429	-0.0281	0.1888	0.0805	0.1033	0.5423	0.1762	0.4066	31.2159	35.9133	32.0644
11	1.767	-0.6183	1.5945	4.4971	-0.8192	2.1386	-0.0058	0.0396	0.1159	-0.2559	-0.2198	-0.5204	-0.0506	0.4003	0.2257	0.0307	0.0028	0.0418	0.3319	0.058	0.1601	27.618	39.9487	45.304
12	1.4879	0.6135	-0.1969	6.2587	-0.9831	1.4453	-0.2379	-0.202	-0.0924	0.1135	0.0992	-1.0118	0.0964	0.2678	0.1387	0.055	0.0401	-0.0185	0.3848	0.0301	0.2011	27.4172	32.3513	51.7079
13	6.5724	-0.3954	2.4617	2.9467	0.6262	3.6376	0.0338	-0.9235	-0.1586	0.3424	0.1918	0.1679	-0.2243	-0.1064	-0.2256	0.1354	0.0364	0.029	0.3535	-0.1011	0.0987	-11.0237	51.4789	64.1391
14	9.1098	-1.4989	4.9906	16.5563	-15.5237	15.9891	0.1441	-0.771	-0.0457	0.5505	-0.3939	-0.2863	-0.4542	0.0425	0.2498	0.294	-0.0331	-0.0393	0.129	-0.0639	0.1356	-17.1829	63.4284	55.4884
15	3.4105	-0.5548	0.083	2.895	0.5336	2.6844	0.0794	-0.2152	0.0494	0.0773	0.1133	0.2435	-0.1113	0.2079	-0.1927	0.0174	0.0109	0.0031	0.1223	-0.087	0.1034	-10.7478	50.7538	55.3055
16	4.8578	-1.1205	-1.6554	2.6407	1.1642	3.0515	0.0706	-0.4636	0.4511	0.1955	-0.071	0.0536	-0.342	0.268	0.0005	0.0933	-0.0358	-0.011	0.2191	-0.16	0.1432	-1.3449	59.2586	60.4267
17	4.4612	-1.9643	0.326	4.9677	-0.9483	1.7833	-0.0211	-0.6348	0.4112	0.378	-0.004	-0.1234	-0.2866	0.1489	0.0251	0.1023	-0.0802	0.0194	0.2935	-0.1988	0.1544	3.2575	65.5558	58.2227
18	5.2964	-0.9337	2.5955	2.249	-1.5922	2.5111	-0.0244	-0.6156	0.7938	0.3742	-0.0341	-0.1253	-0.3301	-0.055	0.0585	0.1321	-0.0729	0.057	0.215	-0.2098	0.2938	1.6414	68.9344	53.0445
19	5.1436	-1.2884	2.3707	7.4371	-2.3259	3.9311	-0.0669	-0.1256	0.0084	0.6451	0.0089	0.4943	-0.4241	0.1758	0.0579	0.1724	0.0345	0.0616	0.3713	-0.0253	0.0729	-0.4377	30.1514	70.5582
20	1.797	-0.2524	0.9319	3.6416	-0.6767	2.0461	0.087	-0.2861	-0.0314	0.0729	-0.1329	0.4465	-0.0157	-0.0903	0.0459	0.0391	0.0689	-0.0037	0.3003	-0.0373	0.0682	0.0662	30.9411	62.6007
21	3.4016	-2.0248	-2.724	3.5879	0.9102	5.136	0.0477	-0.459	-0.062	0.0544	-0.1479	-0.2426	-0.0799	0.319	0.1002	0.0243	0.0365	-0.0092	0.3016	0.063	0.0344	11.7805	26.105	61.4115
22	2.3637	-0.0159	-0.347	3.886	0.8318	1.5792	-0.027	-0.6678	-0.1912	0.5376	-0.1239	-0.2847	-0.0061	0.1545	0.1509	0.1908	0.0639	-0.0615	0.5294	0.0793	0.0622	14.2167	25.6544	70.1729
23	1.3747	-1.1313	-0.2219	6.7815	-2.3216	1.781	-0.1248	-0.3777	0.1808	0.7687	0.0148	-0.6941	-0.2877	0.2445	0.11	0.1342	0.0255	-0.1041	0.4349	-0.0261	0.107	21.7431	37.1993	66.1195
24	5.2101	-0.9605	2.8275	3.2346	-2.8349	3.6442	0.0991	-0.3013	-0.7695	0.4335	-0.0294	-0.4496	-0.0178	0.2173	-0.0697	0.2913	0.1794	-0.163	0.5709	0.0948	0.3679	22.6231	18.3418	66.5329
25	6.6541	0.2696	-1.1376	6.6523	0.4851	5.2688	-0.1218	-0.3957	-0.2468	1.3822	-0.1802	-0.1505	0.764	0.0407	0.302	0.4874	-0.0963	-0.0102	0.0669	0.0287	0.03	41.6273	76.3372	43.579
26	5.245	-1.245	0.6994	6.9167	-5.1704	11.0068	-0.1857	-0.1107	-0.1503	0.0409	-0.0248	-0.8703	0.5312	1.0048	0.2105	0.1077	0.0672	-0.0616	0.1459	-0.0634	0.236	52.3768	76.7793	35.7836
27	3.4565	0.7178	1.483	2.9573	2.4678	2.5204	0.072	0.0569	-0.4541	1.0044	-0.316	0.2498	0.7516	-0.0623	0.2441	0.5525	-0.1844	0.144	0.2133	0.0114	0.334	36.5136	71.7867	36.4734
28	2.5182	-2.8844	0.0002	5.645	0.4759	2.9912	-0.1526	0.0561	-0.3922	0.5043	-0.1038	0.6413	0.3054	-0.0359	0.2563	0.2146	-0.1454	0.1515	0.1336	-0.1065	0.2094	32.2795	66.1167	29.4186
29	4.4748	-3.4347	0.1273	3.9743	0.1381	1.9264	0.0136	0.0095	-0.5375	0.6747	-0.1896	0.5519	0.4711	0.1762	0.176	0.4328	-0.0808	0.0885	0.126	-0.0529	0.1948	40.9641	56.8968	26.4016
30	8.2696	2.3214	-3.7722	0.6549	-1.0681	1.7716	-0.0469	-0.1138	-0.0574	-0.0238	-0.03	-0.0259	0.0165	0.0952	0.0769	0.1302	-0.0768	0.036	0.1331	-0.0208	0.1866	21.1237	70.4003	23.6642
31	0.5406	0.661	-1.4782	8.4093	2.1597	6.6015	0.0303	0.0991	-0.0413	-0.0439	0.0192	-0.6572	0.0469	0.1949	-0.0496	0.0549	0.136	0.0986	0.6267	0.0495	0.3387	29.9486	73.0454	75.6892
32	2.4413	0.2974	1.3219	5.3802	0.1394	2.1848	0.0906	0.258	0.2389	0.4857	-0.2369	-1.1085	0.1088	0.4227	0.1462	0.0625	0.0063	-0.08	0.4058	0.0529	0.2798	27.8221	74.7544	82.2803
33	6.8408	1.9319	0.2065	3.5733	3.7124	7.2516	0.1307	0.0231	-0.3351	0.2512	-0.2191	-0.3115	-0.0805	0.1266	0.0884	0.1194	0.0209	-0.0887	0.2008	0.0346	0.0871	23.9876	62.773	90.2871
34	2.1436	2.6156	-1.5752	3.6261	-1.4953	1.9378	-0.1461	-0.0998	-0.5125	-0.1349	-0.2563	-0.523	0.3688	0.3341	0.4024	0.1647	0.2174	0.0204	0.4882	-0.1131	0.2023	24.2007	59.309	78.9319
35	8.7298	-0.6459	2.7286	1.7315	-2.7497	4.7455	0.0524	0.2574	-0.133	-0.1558	-0.1264	-0.0323	0.2776	0.1996	0.074	0.178	0.097	-0.0134	0.1744	-0.1156	0.1019	15.5293	53.5836	75.9939
36	0.4035	-1.4366	-0.098	7.2803	-0.9165	0.9128	0.0848	0.0667	-0.1281	-0.1602	-0.3	0.0765	0.0872	0.155	0.2152	0.2638	0.034	-0.0277	0.3216	-0.1668	0.1917	12.055	59.5868	84.4829

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 21
2	X-RAY DIFFRACTION	2	A	22 - 34
3	X-RAY DIFFRACTION	3	A	35 - 71
4	X-RAY DIFFRACTION	4	A	72 - 128
5	X-RAY DIFFRACTION	5	A	129 - 147
6	X-RAY DIFFRACTION	6	A	148 - 171
7	X-RAY DIFFRACTION	7	B	3 - 24
8	X-RAY DIFFRACTION	8	B	25 - 53
9	X-RAY DIFFRACTION	9	B	54 - 91
10	X-RAY DIFFRACTION	10	B	92 - 103
11	X-RAY DIFFRACTION	11	B	104 - 140
12	X-RAY DIFFRACTION	12	B	141 - 170
13	X-RAY DIFFRACTION	13	C	2 - 21
14	X-RAY DIFFRACTION	14	C	22 - 27
15	X-RAY DIFFRACTION	15	C	28 - 71
16	X-RAY DIFFRACTION	16	C	72 - 108
17	X-RAY DIFFRACTION	17	C	109 - 141
18	X-RAY DIFFRACTION	18	C	142 - 173
19	X-RAY DIFFRACTION	19	D	2 - 25
20	X-RAY DIFFRACTION	20	D	26 - 71
21	X-RAY DIFFRACTION	21	D	72 - 91
22	X-RAY DIFFRACTION	22	D	92 - 128
23	X-RAY DIFFRACTION	23	D	129 - 160
24	X-RAY DIFFRACTION	24	D	161 - 171
25	X-RAY DIFFRACTION	25	E	4 - 22
26	X-RAY DIFFRACTION	26	E	23 - 53
27	X-RAY DIFFRACTION	27	E	54 - 102
28	X-RAY DIFFRACTION	28	E	103 - 136
29	X-RAY DIFFRACTION	29	E	137 - 164
30	X-RAY DIFFRACTION	30	E	165 - 173
31	X-RAY DIFFRACTION	31	F	4 - 25
32	X-RAY DIFFRACTION	32	F	26 - 71
33	X-RAY DIFFRACTION	33	F	72 - 87
34	X-RAY DIFFRACTION	34	F	88 - 127
35	X-RAY DIFFRACTION	35	F	128 - 139
36	X-RAY DIFFRACTION	36	F	140 - 170

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