PDB-6cx8: Crystal structure of spermidine/spermine N-acetyltransferase SpeG...

ID or keywords:

Entry

Database: PDB / ID: 6cx8

Title

Crystal structure of spermidine/spermine N-acetyltransferase SpeG from Vibrio cholerae in complex with manganese ions.

Components

Spermidine N(1)-acetyltransferase

Keywords

TRANSFERASE /

SpeG /

spermidine /

GNAT /

N-acetyltransferase /

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

Function / homology

Function and homology information

spermidine catabolic process / polyamine catabolic process / spermine 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: 2.41 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)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of spermidine/spermine N-acetyltransferase SpeG from Vibrio cholerae in complex with manganese ions.
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)

History

Deposition	Apr 2, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 18, 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 ...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 / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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_conn.ptnr2_label_seq_id / _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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Download

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cx/6cx8 ftp://data.pdbj.org/pub/pdb/validation_reports/cx/6cx8	HTTPS FTP

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Related structure data

Related structure data	4nczS S: Starting model for refinement
Similar structure data	4ygo-1 4jly-1 3tth-14 5ug4-1 7kwx-1 3tth-13 4jjx-1 4ncz-1 5ix3-1 4r9m-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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (3) #97 - Jan 2008 Circadian Clock Proteins similarity (3) #70 - Oct 2005 Designer Proteins 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

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

1

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

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

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

Unit cell

Length a, b, c (Å)	157.645, 135.267, 73.675
Angle α, β, γ (deg.)	90.00, 118.58, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Refine code: 0

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	MET	MET	LEU	LEU	A	A	1 - 169	4 - 172
2	1	MET	MET	LEU	LEU	B	B	1 - 169	4 - 172
1	2	ASN	ASN	LEU	LEU	A	A	2 - 169	5 - 172
2	2	ASN	ASN	LEU	LEU	C	C	2 - 169	5 - 172
1	3	ASN	ASN	LEU	LEU	A	A	2 - 169	5 - 172
2	3	ASN	ASN	LEU	LEU	D	D	2 - 169	5 - 172
1	4	MET	MET	GLU	GLU	A	A	1 - 173	4 - 176
2	4	MET	MET	GLU	GLU	E	E	1 - 173	4 - 176
1	5	ASN	ASN	LEU	LEU	A	A	2 - 169	5 - 172
2	5	ASN	ASN	LEU	LEU	F	F	2 - 169	5 - 172
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	MET	MET	ASN	ASN	B	B	1 - 170	4 - 173
2	8	MET	MET	ASN	ASN	E	E	1 - 170	4 - 173
1	9	ASN	ASN	LEU	LEU	B	B	2 - 169	5 - 172
2	9	ASN	ASN	LEU	LEU	F	F	2 - 169	5 - 172
1	10	ASN	ASN	ASN	ASN	C	C	2 - 170	5 - 173
2	10	ASN	ASN	ASN	ASN	D	D	2 - 170	5 - 173
1	11	ASN	ASN	LEU	LEU	C	C	2 - 169	5 - 172
2	11	ASN	ASN	LEU	LEU	E	E	2 - 169	5 - 172
1	12	ASN	ASN	ASN	ASN	C	C	2 - 170	5 - 173
2	12	ASN	ASN	ASN	ASN	F	F	2 - 170	5 - 173
1	13	ASN	ASN	LEU	LEU	D	D	2 - 169	5 - 172
2	13	ASN	ASN	LEU	LEU	E	E	2 - 169	5 - 172
1	14	ASN	ASN	ASN	ASN	D	D	2 - 170	5 - 173
2	14	ASN	ASN	ASN	ASN	F	F	2 - 170	5 - 173
1	15	ASN	ASN	LEU	LEU	E	E	2 - 169	5 - 172
2	15	ASN	ASN	LEU	LEU	F	F	2 - 169	5 - 172

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 (E. coli) / 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 (E. coli) / Strain (production host): BL21(DE3) magic / References: UniProt: Q9KL03,

diamine N-acetyltransferase

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Non-polymers , 5 types, 217 molecules

#2: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mn
#3: Chemical	ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL / Isopropyl alcohol Mass: 60.095 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O / Comment: alkaloid*YM
#4: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO₄
#5: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL / 2-Methyl-2,4-pentanediol Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 206 / 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: 2.74 Å³/Da / Density % sol: 55.12 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.2 M Trimethylamine N-oxide, 0.1 M Tris, 20% w/v PEG2000 MME

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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: Mar 21, 2016 / Details: Beryllium Lenses
Radiation	Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.4→30 Å / Num. obs: 49284 / % possible obs: 94.3 % / Redundancy: 3.4 % / R_merge(I) obs: 0.063 / Net I/σ(I): 26.7
Reflection shell	Resolution: 2.4→2.44 Å / R_merge(I) obs: 0.52 / Mean I/σ(I) obs: 2.4 / Num. unique obs: 2519 / % possible all: 97.7

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4NCZ

4ncz

Resolution: 2.41→30 Å / Cor.coef. F_o:F_c: 0.966 / Cor.coef. F_o:F_c free: 0.951 / SU B: 16.384 / SU ML: 0.18 / Cross valid method: THROUGHOUT / ESU R: 0.382 / ESU R Free: 0.232 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21319	2363	4.8 %	RANDOM
R_work	0.17137	-	-	-
obs	0.17346	46921	93.68 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 56.615 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.97 Å²	0 Å²	-1.61 Å²
2-	-	0.13 Å²	0 Å²
3-	-	-	1.63 Å²

Refinement step

Cycle: 1 / Resolution: 2.41→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8616	0	43	206	8865

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.019	8919
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	8021
X-RAY DIFFRACTION	r_angle_refined_deg	2.158	1.938	12030
X-RAY DIFFRACTION	r_angle_other_deg	1.073	3	18541
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.734	5	1025
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	28.586	24.093	535
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.755	15	1567
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.832	15	68
X-RAY DIFFRACTION	r_chiral_restr	0.142	0.2	1264
X-RAY DIFFRACTION	r_gen_planes_refined	0.026	0.02	9973
X-RAY DIFFRACTION	r_gen_planes_other	0.019	0.02	1964
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	4.183	3.598	4103
X-RAY DIFFRACTION	r_mcbond_other	4.18	3.597	4102
X-RAY DIFFRACTION	r_mcangle_it	5.626	5.385	5127
X-RAY DIFFRACTION	r_mcangle_other	5.626	5.385	5128
X-RAY DIFFRACTION	r_scbond_it	5.592	4.039	4816
X-RAY DIFFRACTION	r_scbond_other	5.591	4.04	4817
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	7.547	5.894	6904
X-RAY DIFFRACTION	r_long_range_B_refined	9.222	41.574	9955
X-RAY DIFFRACTION	r_long_range_B_other	9.226	41.535	9939
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	11498	0.07
1	2	B	11498	0.07
2	1	A	11472	0.07
2	2	C	11472	0.07
3	1	A	11420	0.07
3	2	D	11420	0.07
4	1	A	11210	0.08
4	2	E	11210	0.08
5	1	A	11272	0.08
5	2	F	11272	0.08
6	1	B	11322	0.07
6	2	C	11322	0.07
7	1	B	11258	0.07
7	2	D	11258	0.07
8	1	B	10772	0.08
8	2	E	10772	0.08
9	1	B	11176	0.08
9	2	F	11176	0.08
10	1	C	11434	0.07
10	2	D	11434	0.07
11	1	C	10798	0.08
11	2	E	10798	0.08
12	1	C	11198	0.09
12	2	F	11198	0.09
13	1	D	10882	0.08
13	2	E	10882	0.08
14	1	D	11186	0.08
14	2	F	11186	0.08
15	1	E	10574	0.09
15	2	F	10574	0.09

LS refinement shell

Resolution: 2.406→2.468 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.34	150	-
R_work	0.289	3372	-
obs	-	-	89.94 %

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	4.1903	-0.7474	0.4891	2.9239	0.753	2.7809	-0.0286	0.0231	0.1652	-0.3846	-0.1175	-0.5097	0.182	0.5052	0.1462	0.1974	0.1073	0.1026	0.2927	0.0782	0.2256	130.6188	59.6432	84.526
2	0.2548	0.6121	0.4385	4.0492	-0.8614	2.455	-0.0581	0.0134	-0.0013	-0.1903	0.0855	0.1768	0.0421	0.0441	-0.0274	0.0647	0.0212	-0.0045	0.1114	-0.0298	0.1402	117.2248	58.36	91.0313
3	1.0581	0.487	0.6168	2.9427	-3.3408	5.2229	-0.0867	0.1437	-0.115	-0.5473	-0.2555	-0.38	0.6579	0.5737	0.3423	0.1457	0.1071	0.0203	0.1844	0.0125	0.1776	130.5616	57.1893	94.471
4	2.5998	-0.0142	2.6019	1.2123	0.7397	5.5391	0.0495	0.1765	-0.2156	-0.2153	-0.1949	-0.2775	0.1843	0.7151	0.1454	0.1064	0.1583	0.0546	0.2819	0.11	0.2601	135.9246	52.0508	92.4177
5	5.3836	1.3552	0.5775	1.137	0.201	0.7872	-0.1645	0.2367	-0.4565	-0.0998	0.1093	-0.1758	0.1966	0.265	0.0551	0.1454	0.1224	0.0358	0.1546	0.0359	0.2197	130.3085	41.6364	99.9198
6	3.0866	-0.6856	0.4735	1.5987	-0.089	1.8443	0.0125	-0.3817	-0.1779	0.0938	-0.0363	0.058	0.0366	0.0178	0.0238	0.0431	0.008	-0.0306	0.1217	0.0465	0.0676	108.071	58.3255	116.358
7	2.5292	-1.1156	-2.9222	2.5677	3.1641	6.6943	-0.1711	-0.2957	-0.3808	0.1392	0.1452	0.1132	0.5548	-0.0289	0.0259	0.1137	-0.0109	-0.0501	0.1577	0.1252	0.1777	105.8328	48.7791	113.6651
8	2.8692	-0.5551	-1.6707	7.8007	-3.2152	7.9594	0.273	-0.1842	-0.1048	0.3678	-0.3114	-0.1966	0.0768	0.0905	0.0384	0.1586	0.0489	-0.0028	0.2225	0.1267	0.1039	108.4018	45.4939	126.0114
9	5.7656	1.4537	2.8619	0.3688	0.7277	4.4255	-0.0032	-0.3453	-0.4225	-0.012	-0.1012	-0.1125	0.3598	-0.042	0.1044	0.1795	0.0616	-0.0274	0.0967	0.1053	0.2379	111.324	40.5874	113.6459
10	4.0842	2.5837	0.0223	2.3883	0.498	1.5685	0.0102	-0.3108	-0.5298	0.2147	-0.0781	-0.097	0.3612	0.2729	0.0679	0.1839	0.0979	0.012	0.1402	0.1337	0.2835	119.7373	40.2294	113.7455
11	3.291	0.3024	0.0033	2.6442	0.3952	1.5023	0.0898	-0.5531	0.0609	0.2845	-0.1104	0.2217	-0.1238	0.2057	0.0206	0.1004	-0.0638	0.0003	0.2121	-0.0272	0.037	118.549	78.5972	122.5162
12	6.3385	-2.4808	-3.3135	1.8641	0.4209	2.654	-0.2211	-0.6356	-0.1777	0.1469	0.0393	0.0179	0.1433	0.4864	0.1818	0.1567	-0.0607	-0.0123	0.2787	0.0153	0.1246	127.2626	71.5865	121.1046
13	4.3994	-4.1295	-0.0203	6.0355	2.5517	8.299	-0.2816	-0.6526	0.0847	0.5183	0.1948	-0.166	-0.1086	0.3884	0.0869	0.0869	-0.096	-0.0238	0.3814	0.0177	0.0169	127.5247	73.7865	134.1929
14	1.2729	0.2945	-0.4857	3.685	0.264	1.3675	0.0882	-0.4026	-0.0859	0.5203	0.0274	-0.203	0.018	0.564	-0.1156	0.1463	-0.0305	-0.0879	0.4568	0.0006	0.0751	137.9487	76.3089	125.4225
15	0.9331	0.7166	0.1776	4.1093	0.9509	1.4074	-0.0674	-0.2939	-0.1221	0.3949	0.3694	-0.3537	0.0165	0.2951	-0.302	0.1817	-0.0114	-0.1281	0.5594	-0.0036	0.206	140.3768	73.9518	124.2069
16	5.2867	1.0592	0.7628	7.2662	-0.5147	1.8418	-0.0028	0.0683	0.1749	-0.3593	-0.1617	-0.407	-0.1098	0.5441	0.1644	0.0471	-0.0698	0.0293	0.2634	0.0136	0.0533	137.8845	82.6357	89.3567
17	3.5182	-1.088	1.6364	2.2058	2.1512	4.5495	-0.0512	-0.194	-0.1695	-0.0341	0.0765	0.099	-0.0932	-0.0286	-0.0254	0.0423	-0.0415	-0.0203	0.127	0.0172	0.051	129.9146	76.6431	97.8089
18	0.9568	0.3863	-1.0164	1.3078	-0.2401	8.0311	0.0008	-0.126	0.2056	0.0011	0.0517	-0.344	-0.0042	0.7171	-0.0525	0.0214	-0.0528	-0.0082	0.2015	-0.0272	0.2127	139.0791	86.3717	98.7384
19	4.6459	-1.0225	-2.8537	5.8757	4.2301	5.9069	0.0537	-0.0213	-0.0059	-0.2945	-0.0234	-0.4557	-0.4209	0.7537	-0.0303	0.0452	-0.1036	0.0203	0.4287	0.0221	0.1704	148.391	85.6803	95.6037
20	0.6837	0.3534	-0.712	5.2389	-1.0314	1.9041	0.0099	-0.3089	-0.0164	-0.0291	-0.0459	-0.5584	-0.0722	0.5111	0.036	0.0398	-0.0586	-0.0463	0.4206	-0.0384	0.1779	147.6264	81.2146	109.6333
21	4.6879	1.6341	-1.0676	2.6098	-0.9789	1.1955	0.1105	-0.2877	0.3949	0.0731	-0.0122	0.4087	-0.2615	0.0427	-0.0983	0.1174	-0.0493	0.0108	0.1326	-0.1015	0.1564	111.9669	100.3177	117.2874
22	12.427	-3.3448	-10.0533	0.9546	3.0355	11.729	-0.0957	-0.1979	0.0241	-0.033	0.0046	0.0266	-0.3989	-0.0126	0.091	0.1903	-0.0277	0.0718	0.1012	-0.0997	0.1126	111.2344	109.9829	124.274
23	2.5244	1.1146	0.0011	1.6953	-0.302	1.6934	0.3778	-0.7093	0.4025	0.4664	-0.3342	0.1921	-0.501	0.1916	-0.0435	0.373	-0.22	0.1058	0.3979	-0.2758	0.2106	123.2249	111.6461	122.3305
24	1.3896	-1.1593	3.8278	1.0159	-3.201	10.5621	-0.2645	-0.1706	0.0823	0.3699	0.1213	0.0351	-0.7007	-0.4486	0.1432	0.6054	-0.0151	0.2658	0.1653	-0.1888	0.4889	114.2261	122.7576	108.4416
25	3.7926	-2.7896	2.5086	2.7883	-2.2189	4.0472	0.0077	-0.3586	0.4917	0.6488	-0.0577	-0.1977	-0.5844	0.1575	0.05	0.6158	-0.2858	0.1188	0.2681	-0.2367	0.2738	129.1075	113.3621	118.8871
26	3.0602	-1.522	-0.2763	5.7967	-1.0967	4.0363	-0.1385	0.4798	0.2001	-0.3618	0.015	-0.0507	-0.0885	0.0611	0.1235	0.0706	-0.0679	-0.0426	0.176	-0.0018	0.106	125.5141	104.007	83.208
27	3.9634	0.2319	0.4272	6.7557	1.6504	1.3879	0.1706	-0.0327	-0.0138	0.4232	-0.2879	0.3326	0.127	0.0079	0.1173	0.0547	-0.0483	0.0219	0.0951	-0.0511	0.06	121.7081	97.6636	94.1687
28	3.0603	1.6914	-2.5666	3.6799	-0.8118	3.3499	-0.0344	0.2512	0.33	-0.3118	-0.0717	0.309	-0.2681	-0.0565	0.1061	0.0833	-0.0311	-0.0912	0.1702	0.0279	0.192	124.8899	111.7123	87.0009
29	4.0573	-1.624	0.529	3.3107	-0.3338	2.423	0.1562	0.237	0.5532	0.191	-0.2483	0.4534	-0.3998	0.1508	0.0921	0.1174	-0.0556	0.0824	0.1039	-0.0383	0.277	125.0664	118.9717	93.6021
30	3.1794	-2.3291	1.3352	4.9984	-1.9776	2.7224	-0.0759	-0.0466	0.5504	0.2964	-0.1414	-0.1913	-0.4026	0.2342	0.2174	0.1723	-0.1484	0.0604	0.1362	-0.0864	0.2175	129.5103	118.4507	101.1254

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 20
2	X-RAY DIFFRACTION	2	A	24 - 55
3	X-RAY DIFFRACTION	3	A	56 - 85
4	X-RAY DIFFRACTION	4	A	86 - 117
5	X-RAY DIFFRACTION	5	A	118 - 173
6	X-RAY DIFFRACTION	6	B	1 - 58
7	X-RAY DIFFRACTION	7	B	59 - 85
8	X-RAY DIFFRACTION	8	B	86 - 102
9	X-RAY DIFFRACTION	9	B	103 - 132
10	X-RAY DIFFRACTION	10	B	133 - 170
11	X-RAY DIFFRACTION	11	C	2 - 64
12	X-RAY DIFFRACTION	12	C	65 - 85
13	X-RAY DIFFRACTION	13	C	86 - 108
14	X-RAY DIFFRACTION	14	C	109 - 153
15	X-RAY DIFFRACTION	15	C	154 - 170
16	X-RAY DIFFRACTION	16	D	2 - 23
17	X-RAY DIFFRACTION	17	D	24 - 56
18	X-RAY DIFFRACTION	18	D	57 - 87
19	X-RAY DIFFRACTION	19	D	88 - 111
20	X-RAY DIFFRACTION	20	D	112 - 170
21	X-RAY DIFFRACTION	21	E	0 - 84
22	X-RAY DIFFRACTION	22	E	85 - 94
23	X-RAY DIFFRACTION	23	E	95 - 143
24	X-RAY DIFFRACTION	24	E	144 - 154
25	X-RAY DIFFRACTION	25	E	155 - 173
26	X-RAY DIFFRACTION	26	F	2 - 25
27	X-RAY DIFFRACTION	27	F	26 - 56
28	X-RAY DIFFRACTION	28	F	57 - 102
29	X-RAY DIFFRACTION	29	F	103 - 133
30	X-RAY DIFFRACTION	30	F	134 - 170

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