PDB-4r87: Crystal structure of spermidine N-acetyltransferase from Vibrio c...

ID or keywords:

Entry

Database: PDB / ID: 4r87

Title

Crystal structure of spermidine N-acetyltransferase from Vibrio cholerae in complex with CoA and spermine

Components

Spermidine n1-acetyltransferase

Keywords

TRANSFERASE /

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

coenzyme A /

spermidine /

spermine

Function / homology

Function and homology information

polyamine catabolic process / spermidine catabolic process / spermine catabolic process /

diamine N-acetyltransferase /

diamine N-acetyltransferase activity / magnesium ion binding /

cytoplasm
Similarity search - Function

Biological species

Vibrio cholerae O1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.61 Å

Authors

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

Citation

Journal: J.Mol.Biol. / Year: 2015
Title: A Novel Polyamine Allosteric Site of SpeG from Vibrio cholerae Is Revealed by Its Dodecameric Structure.
Authors: Filippova, E.V. / Kuhn, M.L. / Osipiuk, J. / Kiryukhina, O. / Joachimiak, A. / Ballicora, M.A. / Anderson, W.F.

History

Deposition	Aug 29, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 25, 2015	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Refinement description / Category: software / Item: _software.name
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 / 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 / _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	4r87.cif.gz	850.1 KB	Display	PDBx/mmCIF format
PDB format	pdb4r87.ent.gz	718.1 KB	Display	PDB format
PDBx/mmJSON format	4r87.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/r8/4r87 ftp://data.pdbj.org/pub/pdb/validation_reports/r8/4r87	HTTPS FTP

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Related structure data

Related structure data	4jjxC 4mhdC 4mi4C 4nczC 4r57C 3eg7 PDB Unreleased entryS 4jly 5cnp C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4r57-3 3wr7-1 4r57-1 4r57-2 7ky3-1 4mhd-1 6e1x-1 4mi4-1 Search similar-shape structures by Omokage search (details) 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
Other databases	TargetTrack: CSGID-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) #15 - Mar 2001 Transfer RNA similarity (1) #23 - Nov 2001 DNA similarity (1) #97 - Jan 2008 Circadian Clock Proteins similarity (3) #93 - Sep 2007 Citrate Synthase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #216 - Dec 2017 Biodegradable Plastic similarity (1) #39 - Mar 2003 lac Repressor similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#146 - Feb 2012
Aminoglycoside Antibiotics
similarity (4)
#15 - Mar 2001
Transfer RNA
similarity (1)
#23 - Nov 2001
DNA
similarity (1)
#97 - Jan 2008
Circadian Clock Proteins
similarity (3)
#93 - Sep 2007
Citrate Synthase
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#216 - Dec 2017
Biodegradable Plastic
similarity (1)
#39 - Mar 2003
lac Repressor
similarity (1)

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

G: Spermidine n1-acetyltransferase

H: Spermidine n1-acetyltransferase

I: Spermidine n1-acetyltransferase

J: Spermidine n1-acetyltransferase

K: Spermidine n1-acetyltransferase

L: Spermidine n1-acetyltransferase

hetero molecules

262 kDa, 12 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

A: Spermidine n1-acetyltransferase

B: Spermidine n1-acetyltransferase

C: Spermidine n1-acetyltransferase

D: Spermidine n1-acetyltransferase

hetero molecules

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

2

E: Spermidine n1-acetyltransferase

F: Spermidine n1-acetyltransferase

G: Spermidine n1-acetyltransferase

H: Spermidine n1-acetyltransferase

hetero molecules

E: Spermidine n1-acetyltransferase

F: Spermidine n1-acetyltransferase

G: Spermidine n1-acetyltransferase

H: Spermidine n1-acetyltransferase

hetero molecules

E: Spermidine n1-acetyltransferase

F: Spermidine n1-acetyltransferase

G: Spermidine n1-acetyltransferase

H: Spermidine n1-acetyltransferase

hetero molecules

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

3

I: Spermidine n1-acetyltransferase

J: Spermidine n1-acetyltransferase

K: Spermidine n1-acetyltransferase

L: Spermidine n1-acetyltransferase

hetero molecules

I: Spermidine n1-acetyltransferase

J: Spermidine n1-acetyltransferase

K: Spermidine n1-acetyltransferase

L: Spermidine n1-acetyltransferase

hetero molecules

I: Spermidine n1-acetyltransferase

J: Spermidine n1-acetyltransferase

K: Spermidine n1-acetyltransferase

L: Spermidine n1-acetyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	176.948, 176.948, 67.009
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	143
Space group name H-M	P3

#1: Protein	Spermidine n1-acetyltransferase Mass: 20975.646 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae O1 (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-COA / COENZYME A / Coenzyme A Mass: 767.534 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂₁H₃₆N₇O₁₆P₃S
#3: Chemical	ChemComp-SPM / SPERMINE / Spermine Mass: 202.340 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₂₆N₄
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol Mass: 106.120 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 347 / 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: 2.41 Å³/Da / Density % sol: 48.88 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.2 M Sodium citrate, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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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: Nov 26, 2013 / 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 twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.271
1	1	-K, -H, -L	2	0.215
1	1	-h,-k,l	3	0.289
1	1	K, H, -L	4	0.224

Reflection

Resolution: 2.6→50 Å / Num. all: 68437 / Num. obs: 68437 / % possible obs: 96.2 % / Observed criterion σ(I): -3 / Redundancy: 4.7 % / R_merge(I) obs: 0.17 / Net I/σ(I): 15.04

Reflection shell

Resolution: 2.6→2.64 Å / Redundancy: 5.3 % / R_merge(I) obs: 0.62 / Mean I/σ(I) obs: 2.9 / % possible all: 100

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
PHASER		phasing
REFMAC	5.7.0032	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 3EG7

3eg7
PDB Unreleased entry

Resolution: 2.61→43.82 Å / Cor.coef. F_o:F_c: 0.934 / Cor.coef. F_o:F_c free: 0.9 / SU B: 16.018 / SU ML: 0.187 / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / ESU R Free: 0.072 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2383	3380	5 %	RANDOM
R_work	0.18488	-	-	-
obs	0.1875	64716	95.65 %	-
all	-	72802	-	-

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: 37.435 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	12.75 Å²	0 Å²	0 Å²
2-	-	12.75 Å²	0 Å²
3-	-	-	-25.49 Å²

Refinement step

Cycle: LAST / Resolution: 2.61→43.82 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17167	0	631	347	18145

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.019	18237
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	17060
X-RAY DIFFRACTION	r_angle_refined_deg	1.912	1.974	24677
X-RAY DIFFRACTION	r_angle_other_deg	0.892	3	38971
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.798	5	2025
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.347	24.034	1061
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.15	15	3100
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.724	15	137
X-RAY DIFFRACTION	r_chiral_restr	0.245	0.2	2571
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	20551
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	4759
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	1.774	2.706	8127
X-RAY DIFFRACTION	r_mcbond_other	1.774	2.706	8126
X-RAY DIFFRACTION	r_mcangle_it	2.834	4.052	10143
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.778	2.982	10110
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	5.947	22.902	28103
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

LS refinement shell

Resolution: 2.61→2.68 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.28	247	-
R_work	0.151	5012	-
obs	-	-	99.21 %

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	0.0377	-0.2785	0.0313	2.8581	-0.3956	0.108	-0.033	-0.0105	0.0058	0.0083	0.1445	0.0909	-0.0054	-0.06	-0.1115	0.0814	-0.0076	0.014	0.091	0.0286	0.2038	63.6707	259.6273	-20.6719
2	0.2345	-0.3359	-0.0695	0.6372	0.6863	2.2298	0.0606	-0.1279	-0.1264	-0.0838	0.1617	0.1083	-0.0138	-0.0607	-0.2222	0.0217	-0.0469	-0.0096	0.1288	0.0115	0.1917	54.7867	254.2823	-21.8068
3	0.023	0.045	-0.079	2.5737	1.4361	1.6688	-0.0062	0.0142	-0.0211	-0.1909	-0.0953	0.1471	-0.0313	-0.2579	0.1016	0.032	-0.0005	-0.0277	0.0848	-0.0048	0.1557	45.747	255.3313	-15.6731
4	0.4612	1.166	0.7627	4.8656	1.5337	1.3456	-0.0596	-0.0568	0.0363	-0.2709	-0.0025	0.1621	-0.0687	-0.1153	0.0621	0.0301	0.0023	0.0349	0.055	0.0175	0.136	45.196	261.4642	-11.577
5	0.216	-0.3401	-0.15	1.3305	0.2981	0.1253	0.0186	0.0108	0.0586	0.0353	0.0659	-0.0391	0.0132	-0.0152	-0.0845	0.0642	-0.0052	-0.0159	0.0366	0.0407	0.2243	63.6067	258.9112	12.8635
6	0.4837	-0.3017	-0.8477	0.414	-0.2005	3.8542	-0.0388	-0.0163	0.0121	0.027	0.0552	-0.0237	0.0567	-0.1268	-0.0164	0.0059	-0.0014	0.0132	0.0286	0.0195	0.1825	56.3827	267.7249	13.9452
7	0.4224	-0.4001	-0.3058	2.2716	0.5081	0.3137	0.0151	0.0213	-0.1036	0.0858	-0.0722	0.0913	-0.0444	-0.1139	0.0571	0.0407	0.0494	-0.0078	0.1683	0.0092	0.1266	46.6296	262.9766	5.4815
8	3.1916	0.6365	1.022	0.1357	0.2836	1.2582	0.047	0.0028	0.1592	-0.01	-0.0041	0.0207	-0.049	-0.1116	-0.043	0.1218	0.0178	0.0313	0.1247	0.0212	0.0423	46.4015	274.2296	3.5563
9	0.1882	-0.2954	0.6413	1.6713	-1.2126	2.3006	0.0508	-0.0486	-0.023	-0.1008	0.0857	-0.1792	0.1051	-0.1825	-0.1366	0.0602	0.0025	0.0337	0.0183	0.0194	0.2636	71.2508	233.4568	-25.4775
10	2.1336	-1.1566	-0.2771	1.3384	0.7194	0.4968	0.0144	-0.0317	0.0738	-0.0434	-0.0864	0.0546	-0.0292	-0.0682	0.072	0.0257	0.0118	0.017	0.039	0.0166	0.1341	74.4225	234.2253	-19.2812
11	1.3613	0.0602	0.2874	0.1233	-0.5591	3.4452	-0.037	-0.0335	0.021	-0.0489	0.0657	-0.0374	0.3969	-0.4091	-0.0288	0.0942	-0.0405	-0.0254	0.0535	-0.0051	0.1375	70.7663	222.4703	-20.4843
12	3.6514	-1.4363	-0.5424	0.8343	0.4341	0.7726	-0.1366	0.058	-0.0656	0.0811	0.0221	0.0106	0.1378	-0.0803	0.1145	0.0399	-0.0304	-0.014	0.0427	0.0047	0.1248	64.1447	219.7818	-13.0849
13	1.2954	-0.0946	-0.6858	0.0134	0.0422	0.3941	0.0468	-0.0518	-0.0622	0.0007	0.0226	0.0301	-0.0316	0.0175	-0.0695	0.0251	-0.0041	0.007	0.0901	0.0412	0.3336	74.0307	234.3618	14.1012
14	0.2056	0.317	-0.6576	0.5682	-1.1342	2.2928	-0.0616	-0.0475	-0.0107	-0.0648	-0.0003	-0.0089	0.1534	0.0382	0.0619	0.1113	0.0116	-0.0037	0.0916	-0.0102	0.1988	62.9333	234.9846	12.7233
15	0.316	-0.1735	-0.636	0.2201	0.4288	1.3471	-0.1032	0.0259	0.0523	0.04	0.1276	0.0027	0.2152	0.0279	-0.0244	0.12	-0.0286	-0.0228	0.155	0.012	0.2206	56.8088	227.3472	7.7475
16	0.7701	-0.6957	0.7615	2.2319	-0.4702	0.7912	-0.0234	-0.1673	-0.1762	-0.1214	0.1561	0.2411	-0.0372	-0.162	-0.1328	0.126	-0.0285	0.0248	0.0489	0.0463	0.1447	60.5225	221.1803	2.9243
17	0.3728	0.2573	0.3054	0.1827	0.1997	1.036	0.0324	0.054	-0.0784	0.0317	0.0377	-0.0325	-0.0823	-0.0687	-0.0702	0.0389	-0.0105	0.0144	0.118	0.0237	0.1251	80.8062	177.9093	-12.0091
18	0.1272	-0.16	0.3362	0.2296	-0.5233	1.9406	0.0392	-0.0055	-0.0218	-0.0079	0.0498	0.0384	-0.1723	-0.0274	-0.089	0.0916	0.0314	0.0066	0.0897	0.0026	0.105	70.2493	180.4515	-10.3755
19	1.5183	1.2356	0.5943	2.5322	0.7103	0.9121	-0.0859	0.051	0.0014	-0.2315	0.095	0.0738	-0.1964	0.0063	-0.0091	0.0897	-0.0002	0.0493	0.0169	0.0042	0.0791	66.7543	189.3673	-5.5302
20	0.4095	-0.2747	-0.0272	0.4003	-0.0789	0.0748	-0.0477	0.1267	-0.0331	0.1124	0.0432	0.0528	-0.0847	-0.0524	0.0045	0.1354	0.0065	0.0158	0.1208	0.008	0.1133	71.2695	194.307	-0.969
21	0.2589	0.1859	-0.0674	0.3235	-0.3185	0.4068	0.0789	0.052	-0.1001	0.1139	0.0838	0.0544	-0.1231	-0.0836	-0.1627	0.1285	0.0419	0.0472	0.0905	-0.0042	0.1468	78.513	179.6377	27.492
22	0.0684	-0.1205	-0.1204	0.2231	0.2008	0.2653	0.0119	-0.0068	-0.0117	-0.0126	0.042	0.0352	-0.0551	0.0077	-0.0539	0.074	0.0115	0.0176	0.1041	0.0024	0.1181	81.9596	182.6647	22.0002
23	2.1917	0.3872	0.2047	0.1589	0.2907	0.7454	-0.0679	-0.0607	-0.013	-0.0756	-0.0165	0.0197	-0.1886	-0.0305	0.0844	0.0655	0.0345	0.0144	0.0437	0.0407	0.1383	73.953	193.5057	15.7379
24	4.5403	-0.133	0.6316	1.7664	0.1244	0.1022	0.1701	-0.3602	0.565	-0.017	-0.2336	-0.0209	0.0289	-0.0778	0.0634	0.0996	0.0092	0.0067	0.1107	-0.0087	0.1185	80.0304	197.9559	13.7739
25	0.0183	-0.1288	0.0376	1.2077	0.0361	0.5281	0.0065	0.0022	-0.0031	-0.0282	0.031	0.0327	0.0446	-0.0758	-0.0375	0.0414	0.0032	-0.0037	0.1186	0.0229	0.1019	63.4824	156.9325	-10.4432
26	0.0848	0.0779	0.1089	0.223	-0.6227	4.1445	0.0872	0.0526	-0.0103	0.0904	0.1102	0.0472	-0.0023	-0.0176	-0.1974	0.095	0.0393	-0.0029	0.1281	0.0486	0.0679	54.1606	152.0613	-11.745
27	1.0657	-0.3394	0.0401	3.1518	0.5979	0.9859	0.0552	-0.0376	0.0499	-0.0451	-0.0744	0.1887	0.0977	-0.1844	0.0192	0.022	0.0027	0.0111	0.1189	0.054	0.0727	46.2745	155.8564	-4.2524
28	0.2177	-0.1481	0.2754	0.3276	-0.4922	0.8894	0.0133	-0.0499	-0.0262	0.0107	0.0872	-0.0495	0.0184	-0.2308	-0.1005	0.0343	-0.0186	-0.0216	0.1247	0.0578	0.2433	43.3769	154.1672	-1.7223
29	0.175	0.0019	0.2928	0.7789	0.3157	0.6207	-0.0394	-0.0677	-0.022	-0.1405	0.0259	0.1053	-0.1132	-0.0828	0.0136	0.0649	0.0321	0.0354	0.1004	0.0266	0.1177	63.3786	157.6143	23.4709
30	0.5552	-0.5715	0.7773	0.6398	-1.192	4.1641	-0.0558	0.0334	0.0315	0.0526	-0.0326	-0.0457	-0.074	-0.0302	0.0884	0.0475	-0.0318	0.0288	0.0854	0.0115	0.0436	55.7021	164.625	23.8237
31	1.0922	0.5261	0.5798	1.0017	0.5442	0.5324	0.0477	-0.1196	0.0083	-0.0021	-0.1284	-0.1318	-0.0527	-0.0929	0.0806	0.0937	0.046	-0.0203	0.1093	0.0284	0.1705	50.3715	167.2646	17.6165
32	0.8383	-0.7756	-0.437	0.7558	0.3946	0.6172	-0.0253	0.0507	0.011	0.0174	-0.083	-0.0112	0.0564	-0.1936	0.1083	0.0206	0.0126	0.0218	0.2034	0.0045	0.0783	44.4347	161.2478	14.6152
33	0.6376	0.2643	0.4385	0.8278	0.8499	0.9543	0.1219	-0.0659	-0.037	-0.034	-0.0662	-0.019	-0.0378	-0.0541	-0.0557	0.1102	-0.0272	0.0412	0.0518	-0.0038	0.0561	8.4712	228.0735	18.4586
34	0.9785	-0.0685	-0.6363	0.0837	0.5354	3.4974	-0.097	-0.0123	0.0776	-0.0057	0.0009	0.0194	0.0185	-0.0203	0.0961	0.1689	-0.0069	0.006	0.0245	0.0096	0.0221	18.0617	232.499	18.8474
35	1.1292	-0.6063	-0.3808	0.4305	-0.0323	0.6659	0.0125	0.0083	-0.0314	0.0965	-0.0501	0.0051	-0.2267	0.1056	0.0376	0.1316	-0.036	0.0076	0.032	-0.0183	0.1061	19.6253	242.5597	11.3601
36	0.9043	-0.5664	-0.5284	0.9344	0.5582	0.4213	0.0728	0.013	-0.0359	-0.0871	-0.0196	-0.0052	-0.0671	-0.0038	-0.0532	0.1073	0.0135	0.0251	0.0353	-0.0073	0.1583	11.097	227.6172	-16.8618
37	0.4578	-0.0703	0.345	0.5157	0.1061	0.3116	-0.0322	0.105	-0.0131	0.0582	0.0488	0.0253	-0.0082	0.1031	-0.0166	0.1121	-0.0077	-0.006	0.0527	-0.0174	0.1298	2.5717	233.9081	-11.5564
38	0.427	-0.432	0.4512	0.7837	-0.2318	0.631	-0.0654	0.0344	-0.0213	-0.1043	0.0041	0.1155	-0.1788	0.0603	0.0613	0.149	-0.0546	-0.0027	0.0264	-0.0097	0.096	8.519	243.2239	-14.7287
39	1.3615	-0.883	0.2552	1.6296	-0.0728	0.0577	0.0438	0.0652	0.4006	-0.138	-0.126	-0.1063	-0.0087	0.0156	0.0822	0.1721	-0.0517	0.0328	0.0747	-0.0071	0.149	15.2079	246.3264	-6.5954
40	0.0438	-0.0525	-0.2361	0.0664	0.3264	3.4795	0.0223	0.0305	0.0423	-0.0168	-0.0219	-0.065	-0.0641	0.0172	-0.0004	0.032	0.0465	-0.0277	0.0734	-0.0225	0.1985	28.3308	208.9199	21.8166
41	0.4122	-0.5799	0.4781	0.8507	-0.67	0.5574	-0.1097	-0.0106	0.0366	0.1745	0.0769	-0.0458	-0.1406	-0.0033	0.0328	0.1086	0.0069	0.0158	0.113	-0.0019	0.1395	26.3079	203.8657	14.539
42	0.253	-0.0835	-0.1904	0.3743	-0.3691	0.6924	0.0279	-0.0906	-0.0231	-0.0065	-0.025	0.0306	-0.0475	0.1498	-0.0029	0.0694	-0.0167	-0.0079	0.1209	-0.022	0.0837	41.1004	206.7303	15.3988
43	0.3942	0.9041	0.2311	2.3135	0.7131	0.3323	0.0698	0.0281	-0.0143	0.1619	-0.0155	-0.1505	0.0112	0.038	-0.0543	0.0293	-0.0384	-0.0099	0.1533	0.0605	0.2401	44.9209	205.5607	9.5874
44	1.046	0.6862	-0.2405	1.4816	-0.3363	0.0873	-0.0583	0.0307	0.0122	-0.1817	0.089	0.1284	0.0434	-0.0133	-0.0306	0.1214	-0.0099	-0.0046	0.053	-0.0358	0.0633	25.8194	206.5129	-16.9012
45	0.3076	-0.1941	0.0775	0.3189	0.331	0.7969	0.0591	0.1076	0.0007	-0.0436	-0.0525	0.006	-0.0494	0.0283	-0.0066	0.0821	0.0276	0.0285	0.0902	-0.0051	0.1084	29.9243	215.483	-14.8889
46	0.4221	0.376	-0.4017	0.408	-0.3499	0.3922	0.0057	-0.0793	0.0051	-0.0954	-0.0405	0.0294	-0.0052	0.0718	0.0348	0.1348	-0.0151	-0.0157	0.0984	-0.0205	0.1187	41.1469	213.6657	-9.4541
47	1.8892	-2.8292	0.8777	4.363	-1.2756	0.4251	-0.0619	-0.0168	0.0641	0.0339	0.0692	-0.2051	-0.0363	-0.0149	-0.0073	0.0656	-0.0527	0.0317	0.1053	-0.0259	0.1146	42.9855	219.4531	-6.1023

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 56
2	X-RAY DIFFRACTION	2	A	57 - 101
3	X-RAY DIFFRACTION	3	A	102 - 145
4	X-RAY DIFFRACTION	4	A	146 - 171
5	X-RAY DIFFRACTION	5	B	2 - 56
6	X-RAY DIFFRACTION	6	B	57 - 108
7	X-RAY DIFFRACTION	7	B	109 - 158
8	X-RAY DIFFRACTION	8	B	159 - 170
9	X-RAY DIFFRACTION	9	C	2 - 30
10	X-RAY DIFFRACTION	10	C	31 - 76
11	X-RAY DIFFRACTION	11	C	77 - 107
12	X-RAY DIFFRACTION	12	C	108 - 170
13	X-RAY DIFFRACTION	13	D	3 - 48
14	X-RAY DIFFRACTION	14	D	49 - 106
15	X-RAY DIFFRACTION	15	D	107 - 138
16	X-RAY DIFFRACTION	16	D	139 - 170
17	X-RAY DIFFRACTION	17	E	2 - 48
18	X-RAY DIFFRACTION	18	E	49 - 106
19	X-RAY DIFFRACTION	19	E	107 - 138
20	X-RAY DIFFRACTION	20	E	139 - 171
21	X-RAY DIFFRACTION	21	F	2 - 31
22	X-RAY DIFFRACTION	22	F	32 - 109
23	X-RAY DIFFRACTION	23	F	110 - 155
24	X-RAY DIFFRACTION	24	F	156 - 170
25	X-RAY DIFFRACTION	25	G	2 - 59
26	X-RAY DIFFRACTION	26	G	60 - 102
27	X-RAY DIFFRACTION	27	G	103 - 153
28	X-RAY DIFFRACTION	28	G	154 - 171
29	X-RAY DIFFRACTION	29	H	2 - 62
30	X-RAY DIFFRACTION	30	H	63 - 103
31	X-RAY DIFFRACTION	31	H	104 - 131
32	X-RAY DIFFRACTION	32	H	132 - 170
33	X-RAY DIFFRACTION	33	I	2 - 54
34	X-RAY DIFFRACTION	34	I	55 - 101
35	X-RAY DIFFRACTION	35	I	102 - 170
36	X-RAY DIFFRACTION	36	J	2 - 48
37	X-RAY DIFFRACTION	37	J	49 - 84
38	X-RAY DIFFRACTION	38	J	85 - 132
39	X-RAY DIFFRACTION	39	J	133 - 170
40	X-RAY DIFFRACTION	40	K	2 - 33
41	X-RAY DIFFRACTION	41	K	34 - 84
42	X-RAY DIFFRACTION	42	K	85 - 152
43	X-RAY DIFFRACTION	43	K	153 - 171
44	X-RAY DIFFRACTION	44	L	2 - 48
45	X-RAY DIFFRACTION	45	L	49 - 100
46	X-RAY DIFFRACTION	46	L	101 - 155
47	X-RAY DIFFRACTION	47	L	156 - 170

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