PDB-4r57: Crystal structure of spermidine N-acetyltransferase from Vibrio c...

ID or keywords:

Entry

Database: PDB / ID: 4r57

Title

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

Components

Spermidine n1-acetyltransferase

Keywords

TRANSFERASE / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / acetyl coenzyme A / spermidine

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: 2.079 Å

Authors

Filippova, E.V. / Minasov, G. / Kiryukhina, O. / Shuvalova, L. / 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 20, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 25, 2015	Provider: repository / Type: Initial release
Revision 1.1	May 27, 2015	Group: Refinement description
Revision 1.2	Nov 22, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.3	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	4r57.cif.gz	847.7 KB	Display	PDBx/mmCIF format
PDB format	pdb4r57.ent.gz	715.5 KB	Display	PDB format
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Validation report

Summary document	4r57_validation.pdf.gz	3.3 MB	Display	wwPDB validaton report
Full document	4r57_full_validation.pdf.gz	3.4 MB	Display
Data in XML	4r57_validation.xml.gz	54.4 KB	Display
Data in CIF	4r57_validation.cif.gz	73.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/r5/4r57 ftp://data.pdbj.org/pub/pdb/validation_reports/r5/4r57	HTTPS FTP

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Related structure data

Related structure data	4jjxC 4mhdC 4mi4C 4nczC 4r87C 3eg7 PDB Unreleased entryS 4jly 5cnp C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4r87-3 3wr7-1 4r87-2 4r87-1 7ky3-1 4mhd-1 6e1x-1 4mj8-1 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) #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

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
262 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
262 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
261 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	176.732, 176.732, 67.045
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 biovar El Tor (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-ACO / ACETYL COENZYME A Mass: 809.571 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula*: C₂₃H₃₈N₇O₁₇P₃S
#3: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 278 / 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: 2.4 Å³/Da / Density % sol: 48.78 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.2 M Sodium Chloride, 20 % PEG 3350, 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 6, 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	0.224
1	1	-K, -H, -L	2	0.274
1	1	K, H, -L	3	0.292
1	1	-h,-k,l	4	0.209

Reflection

Resolution: 2.079→40.6 Å / Num. all: 140107 / Num. obs: 140107 / % possible obs: 99.4 % / Observed criterion σ(I): -3 / Redundancy: 5.4 % / R_merge(I) obs: 0.084 / Net I/σ(I): 38.1

Reflection shell

Resolution: 2.079→2.12 Å / Redundancy: 5 % / R_merge(I) obs: 0.58 / Mean I/σ(I) obs: 2.8 / % possible all: 95.2

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
PHASER		phasing
REFMAC	5.8.0069	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3EG7

3eg7
PDB Unreleased entry

Resolution: 2.079→40.6 Å / Cor.coef. F_o:F_c: 0.959 / Cor.coef. F_o:F_c free: 0.923 / SU B: 8.403 / SU ML: 0.119 / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.042 / ESU R Free: 0.04 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23957	7188	5.1 %	RANDOM
R_work	0.17064	-	-	-
obs	0.17417	132888	99.42 %	-
all	-	132888	-	-

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: 36.75 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.39 Å²	0 Å²	0 Å²
2-	-	2.39 Å²	0 Å²
3-	-	-	-4.79 Å²

Refinement step

Cycle: LAST / Resolution: 2.079→40.6 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17191	0	643	278	18112

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.019	18364
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	17094
X-RAY DIFFRACTION	r_angle_refined_deg	1.755	1.975	24887
X-RAY DIFFRACTION	r_angle_other_deg	0.884	3	39048
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.42	5	2043
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.185	24.037	1070
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.492	15	3120
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.987	15	138
X-RAY DIFFRACTION	r_chiral_restr	0.101	0.2	2584
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	20775
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	4785
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	2.109	2.828	8187
X-RAY DIFFRACTION	r_mcbond_other	2.092	2.825	8174
X-RAY DIFFRACTION	r_mcangle_it	3.025	4.224	10217
X-RAY DIFFRACTION	r_mcangle_other	3.025	4.224	10218
X-RAY DIFFRACTION	r_scbond_it	2.178	3.185	10177
X-RAY DIFFRACTION	r_scbond_other	2.178	3.185	10177
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.238	4.737	14671
X-RAY DIFFRACTION	r_long_range_B_refined	5.376	24.157	20992
X-RAY DIFFRACTION	r_long_range_B_other	5.376	24.157	20993
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.079→2.133 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.286	558	-
R_work	0.172	9539	-
obs	-	-	97.22 %

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	0.7075	0.3221	-1.28	0.8061	-0.29	2.4472	-0.0313	-0.0266	-0.0136	-0.3138	0.0097	-0.0345	-0.0518	0.0529	0.0216	0.162	-0.013	-0.0218	0.0097	0.0259	0.116	150.5657	101.8947	-23.6164
2	1.6156	-0.7072	-0.0696	1.7297	1.318	1.1704	0.0863	-0.1986	0.1608	0.016	-0.0649	-0.0877	0.0465	-0.1276	-0.0214	0.0302	0.0082	0.0152	0.1105	-0.0011	0.0299	146.0869	116.1442	-16.7666
3	0.403	0.0357	-0.4857	0.3581	-0.1219	0.6212	0.0325	-0.0768	0.0025	-0.1134	-0.0149	0.0341	-0.0004	0.058	-0.0176	0.0733	-0.0192	-0.005	0.094	0.026	0.0344	150.575	100.7648	-14.4331
4	0.189	-0.0433	-0.0275	0.6691	0.021	0.0049	0.0397	0.0106	-0.0236	-0.0517	-0.0421	0.0659	-0.0113	-0.0062	0.0024	0.0813	0.0027	-0.0245	0.0838	0.0238	0.0538	134.8118	104.3099	-13.257
5	0.2121	0.2264	-0.3641	0.2635	-0.4189	0.6672	-0.0171	0.0689	0.0228	0.0134	0.0396	0.0067	-0.0143	-0.0738	-0.0225	0.0478	-0.0293	-0.0487	0.0906	-0.0146	0.13	163.717	79.4293	-23.4633
6	2.9318	0.9288	0.1134	0.3519	-0.4035	3.3625	0.0542	0.0526	-0.0258	-0.0131	0.0098	-0.0026	0.2369	0.043	-0.064	0.0381	0.0007	-0.0359	0.0497	0.0207	0.0935	149.1701	82.495	-16.6953
7	0.7317	-0.6143	0.1963	0.6645	-0.347	0.3136	0	0.0058	0.076	0.0441	0.0942	-0.0067	-0.007	-0.1352	-0.0942	0.0749	0.0033	-0.0352	0.0817	0.0516	0.0867	164.8493	78.9209	-14.3914
8	0.7276	0.1335	0.1085	0.0256	0.0205	0.0172	-0.0122	0.107	-0.0545	0.0061	0.02	-0.0098	0.0046	0.0092	-0.0077	0.0791	-0.0265	-0.0265	0.0793	0.004	0.0675	153.6071	67.2433	-13.1907
9	0.1806	-0.0067	0.5515	0.9774	0.2553	1.8041	0.044	-0.009	0.0284	0.1167	-0.1163	-0.117	0.1265	-0.0586	0.0724	0.0622	-0.0266	0.0095	0.0314	-0.0018	0.1019	152.0242	110.3413	21.9631
10	0.4529	-0.0288	0.0025	1.6079	2.1643	2.9231	-0.0228	0.3027	-0.2122	-0.0455	-0.1309	0.1238	-0.0828	-0.1398	0.1538	0.0762	-0.0106	-0.0016	0.2422	-0.1072	0.1623	143.1206	98.0122	15.0691
11	1.2124	-0.564	0.3149	0.3356	-0.0386	0.2417	-0.0033	0.1037	0.0366	0.0533	-0.041	0.0036	0.0711	0.0379	0.0444	0.0969	-0.0065	0.0251	0.0596	0.0205	0.0334	152.3944	111.394	12.7789
12	0.1872	0.1984	-0.0897	0.3023	0.1124	0.5261	0.0455	-0.004	0.0155	0.0588	-0.0381	0.0237	-0.0085	-0.0478	-0.0074	0.0317	-0.009	0.0222	0.0889	0.0241	0.0904	136.3374	112.512	11.5072
13	0.3316	-0.4677	0.5209	0.6698	-0.7263	0.8262	-0.0255	0.0006	0.0142	0.0456	0.0267	-0.0405	-0.0423	0.0189	-0.0011	0.0222	0.0054	-0.0199	0.065	-0.0211	0.1555	157.1616	84.7833	21.9795
14	2.2268	1.8194	-0.1467	2.7358	0.5072	0.3297	0.1584	0.2782	0.0159	0.2439	-0.0435	-0.1972	0.0256	-0.1572	-0.1149	0.0932	0.0201	-0.0064	0.1354	0.0243	0.0561	163.2642	71.0978	15.0632
15	0.8756	-0.1543	1.1947	0.1928	0.0486	2.0529	-0.0043	0.0025	0.0965	-0.0055	-0.0259	-0.0676	0.0037	-0.0639	0.0302	0.0605	-0.0188	-0.0296	0.0542	0.0333	0.0733	156.4658	85.6842	12.7236
16	0.3035	-0.1068	-0.1893	0.4768	0.0866	0.3493	-0.0113	-0.002	-0.043	0.1	0.0118	0.018	0.0166	-0.0477	-0.0004	0.0749	-0.0379	-0.0111	0.0718	0.0268	0.0462	147.3732	72.1962	11.532
17	0.7255	0.055	-0.6971	2.5213	0.5123	0.814	0.0616	-0.0311	-0.0403	0.4743	-0.0856	0.0748	0.0425	0.0356	0.024	0.0981	-0.0225	0.004	0.0383	-0.0377	0.0789	114.4783	50.837	16.2169
18	1.0437	-1.542	0.2599	2.3263	-0.1818	0.9163	-0.0249	0.007	-0.0387	0.065	0.0206	0.0615	0.0972	0.1102	0.0043	0.0198	-0.0069	0.009	0.0785	-0.0041	0.1332	119.0236	65.005	9.3057
19	0.4002	-0.1503	-0.2448	0.4211	0.2248	0.2149	0.0154	0.0623	-0.0845	0.0337	-0.0655	0.0648	-0.0206	-0.0384	0.05	0.0776	-0.0171	-0.0052	0.0714	-0.0272	0.0511	114.3757	49.7015	7.0206
20	0.0124	-0.0277	0.0557	0.0809	-0.1693	0.5246	0.0018	0.0139	0.0159	0.0206	-0.0538	-0.0272	0.0049	0.0299	0.052	0.069	-0.0363	-0.014	0.1059	-0.0203	0.0643	130.1395	53.3692	5.7325
21	0.0144	-0.0543	-0.1386	0.2569	0.6961	1.9312	0.009	0.0065	-0.0176	-0.0137	-0.0226	0.0249	-0.0305	-0.0016	0.0135	0.0422	-0.0301	-0.0193	0.1117	-0.0418	0.076	113.1208	59.2732	-29.3597
22	3.2371	0.8624	-1.0192	0.4886	0.376	2.014	0.1334	0.0721	0.0818	0.0523	0.048	-0.0125	-0.0175	0.1468	-0.1814	0.0521	-0.0103	-0.0092	0.1085	-0.0807	0.0776	121.8142	47.1398	-22.5675
23	0.6478	0.2631	0.3442	0.4212	-0.0826	0.3469	0.0418	-0.0199	0.0865	-0.0326	-0.0422	0.0975	0.0651	-0.0046	0.0004	0.0452	0.0016	0.0026	0.0748	-0.0257	0.0633	112.7043	60.2139	-20.1677
24	0.183	-0.0193	-0.0831	0.3881	-0.1109	0.3323	0.0591	0.0492	0.0011	-0.0156	-0.0624	-0.0294	-0.0292	0.0222	0.0033	0.0563	-0.0209	0.0159	0.1029	-0.0205	0.0408	128.7549	61.4668	-18.9561
25	3.0957	1.0589	0.8251	0.3919	0.0986	1.5387	0.0979	-0.002	-0.1599	0.0681	-0.0166	-0.0345	-0.1067	0.1007	-0.0813	0.0816	-0.0176	0.0498	0.0379	-0.0078	0.073	101.4931	73.4977	16.1163
26	1.8465	2.0495	-0.7574	2.3326	-0.9826	0.687	-0.0274	0.0369	0.0482	-0.019	-0.0062	0.0617	-0.019	0.1242	0.0336	0.0562	0.0162	0.0144	0.069	0.0168	0.1719	91.4767	84.5312	9.3521
27	0.5804	0.083	0.1242	0.1535	-0.1566	0.4435	0.0177	0.0103	-0.0276	-0.0057	0.0065	0.0087	-0.0703	-0.0718	-0.0242	0.0558	0.0064	0.0214	0.0576	-0.016	0.0787	102.4854	72.7805	6.9671
28	0.4912	-0.1497	-0.0485	0.3858	-0.0774	0.0346	0.0083	-0.0454	0.0886	-0.0128	0.0094	-0.0476	-0.0099	0.0074	-0.0177	0.082	-0.0183	0.0309	0.0611	-0.0346	0.0676	107.2748	88.276	5.8922
29	1.0683	-1.354	0.1506	1.7245	-0.1947	1.3888	-0.0646	0.055	0.0128	0.0896	-0.0459	-0.0368	-0.0718	-0.065	0.1105	0.0348	-0.0036	-0.0091	0.0731	-0.0375	0.0892	93.5837	76.4819	-29.3436
30	2.9919	-1.7316	0.0293	1.042	-0.2548	2.3806	0.078	0.0634	0.203	0.0182	0.0162	-0.162	-0.3873	-0.2505	-0.0941	0.1204	0.0495	-0.0434	0.074	-0.0644	0.2064	108.5916	77.9757	-22.5099
31	0.2491	-0.075	-0.0271	0.6506	0.0614	0.0848	-0.0582	-0.0101	-0.0623	-0.0171	0.0793	0.0843	-0.0305	0.0817	-0.0211	0.065	-0.0112	0.0219	0.1034	-0.0182	0.0408	92.3473	76.5571	-20.2111
32	0.0855	0.0831	-0.1245	0.083	-0.1211	0.1837	0.0002	0.032	0.0119	0.0051	0.0256	0.0048	-0.0147	-0.0408	-0.0258	0.1068	-0.0127	0.0325	0.0723	0.0029	0.0493	99.4322	91.0724	-18.992
33	1.0796	0.5538	-0.0003	0.4085	0.2724	0.6158	0.0822	-0.2402	0.0418	0.0011	-0.1214	0.0306	-0.0579	-0.0093	0.0391	0.0812	-0.0182	-0.0273	0.056	-0.0259	0.1298	101.3549	130.5862	26.9241
34	0.3167	0.1904	0.7923	4.0606	2.1166	2.6687	0.1099	-0.0174	-0.0195	-0.0472	-0.0862	0.1087	0.2313	-0.062	-0.0237	0.0616	0.0066	0.0266	0.0587	-0.0284	0.1308	115.8721	133.779	20.0626
35	0.3421	-0.1751	-0.082	1.1599	0.8681	0.6581	0.0418	-0.0112	0.0115	-0.0945	-0.0599	0.0286	-0.0637	-0.0406	0.0181	0.0582	0.008	-0.0043	0.066	-0.0365	0.078	100.2278	130.2268	17.8699
36	0.8075	0.4315	-0.1992	0.4207	0.1385	0.3663	0.0172	-0.0512	-0.0665	-0.003	-0.0246	-0.0354	-0.0191	0.0148	0.0074	0.0674	0.013	-0.0129	0.0718	0.0052	0.0593	111.4506	118.4129	16.5105
37	0.9419	0.0545	-0.88	1.3525	0.8717	1.5859	-0.0984	0.003	0.1018	-0.2134	0.1626	0.1042	-0.1218	0.0282	-0.0642	0.0821	0.0174	-0.014	0.0686	0.0338	0.085	107.7961	135.973	-18.6699
38	2.5017	2.9272	-1.9566	3.5331	-2.385	1.6178	0.1707	0.0273	0.0537	0.0841	-0.0575	0.1656	-0.0365	0.097	-0.1132	0.0995	0.0822	-0.0622	0.2745	-0.1276	0.1376	101.7346	122.3424	-11.6599
39	0.4981	0.06	0.0135	0.1479	-0.4845	1.6849	-0.0952	-0.0114	0.049	0.014	0.0264	-0.0159	-0.1052	-0.0975	0.0688	0.0926	0.0184	-0.0301	0.0161	-0.0087	0.0987	108.4803	136.9208	-9.3623
40	0.2756	0.0687	-0.066	0.2967	-0.1553	0.1589	-0.0137	0.0059	-0.0193	-0.0532	-0.0251	-0.0205	0.024	0.0149	0.0387	0.0745	0.0128	0.007	0.0723	-0.023	0.0604	117.6448	123.6401	-8.299
41	0.6777	-0.0293	0.3446	0.1952	0.5986	2.1352	-0.216	-0.0409	0.0566	0.0572	0.0556	0.0263	0.0339	0.1017	0.1604	0.0912	0.0254	-0.0246	0.0469	-0.0158	0.121	75.3109	130.4636	26.8766
42	3.7997	0.398	0.5228	0.1807	-0.0195	0.1129	0.0046	-0.1128	-0.1274	0.0977	0.0142	-0.0186	-0.053	-0.0379	-0.0188	0.0759	0.0159	0.0147	0.0958	-0.0226	0.0511	85.4471	119.5087	20.0801
43	0.4081	0.3866	0.3722	0.7126	0.7858	0.8861	-0.0623	-0.0432	0.0472	-0.0574	0.0142	0.0465	-0.0382	0.0363	0.0481	0.0812	0.0187	-0.0203	0.057	0.0057	0.0543	74.3404	131.1562	17.8166
44	0.404	0.2147	0.0602	0.2941	0.21	0.1854	-0.0101	-0.0241	-0.0729	0.0504	-0.0252	0.0098	0.0494	-0.0151	0.0353	0.092	0.0061	-0.0091	0.0513	0.0255	0.0754	69.6549	115.6458	16.5873
45	1.0935	-0.2542	1.3855	0.0668	-0.3393	1.798	0.0017	0.1348	0.1173	-0.0239	-0.0573	0.0033	0.0734	0.1752	0.0556	0.088	0.0145	-0.0706	0.1034	0.0203	0.1612	83.1526	127.6542	-18.6582
46	1.1899	-0.6708	-0.0317	2.7838	2.7432	3.0897	-0.0865	0.2776	0.1244	0.2991	0.0329	-0.0342	0.2814	0.1945	0.0536	0.0428	-0.0031	0.0069	0.096	0.0091	0.13	68.3413	125.9715	-11.8143
47	0.471	-0.7377	0.0316	1.283	-0.4592	1.356	0.0324	0.0225	0.0224	-0.0299	-0.0184	-0.045	-0.0336	-0.0672	-0.0141	0.0444	-0.0385	-0.0253	0.0649	-0.0001	0.0685	84.1835	127.5685	-9.4222
48	0.1914	-0.091	0.0836	0.1157	0.1739	0.7013	0.0322	0.0717	-0.04	-0.0044	-0.0041	0.0254	0.039	0.0871	-0.0281	0.0636	0.0126	-0.0242	0.0916	-0.004	0.0657	77.4219	113.0025	-8.33

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 22
2	X-RAY DIFFRACTION	2	A	23 - 36
3	X-RAY DIFFRACTION	3	A	37 - 81
4	X-RAY DIFFRACTION	4	A	82 - 171
5	X-RAY DIFFRACTION	5	C	2 - 22
6	X-RAY DIFFRACTION	6	C	23 - 36
7	X-RAY DIFFRACTION	7	C	37 - 81
8	X-RAY DIFFRACTION	8	C	82 - 170
9	X-RAY DIFFRACTION	9	B	2 - 22
10	X-RAY DIFFRACTION	10	B	23 - 36
11	X-RAY DIFFRACTION	11	B	37 - 81
12	X-RAY DIFFRACTION	12	B	82 - 171
13	X-RAY DIFFRACTION	13	D	2 - 22
14	X-RAY DIFFRACTION	14	D	23 - 36
15	X-RAY DIFFRACTION	15	D	37 - 81
16	X-RAY DIFFRACTION	16	D	82 - 170
17	X-RAY DIFFRACTION	17	E	2 - 22
18	X-RAY DIFFRACTION	18	E	23 - 36
19	X-RAY DIFFRACTION	19	E	37 - 81
20	X-RAY DIFFRACTION	20	E	82 - 171
21	X-RAY DIFFRACTION	21	F	2 - 22
22	X-RAY DIFFRACTION	22	F	23 - 36
23	X-RAY DIFFRACTION	23	F	37 - 81
24	X-RAY DIFFRACTION	24	F	82 - 170
25	X-RAY DIFFRACTION	25	G	2 - 22
26	X-RAY DIFFRACTION	26	G	23 - 36
27	X-RAY DIFFRACTION	27	G	37 - 81
28	X-RAY DIFFRACTION	28	G	82 - 171
29	X-RAY DIFFRACTION	29	H	2 - 22
30	X-RAY DIFFRACTION	30	H	23 - 36
31	X-RAY DIFFRACTION	31	H	37 - 81
32	X-RAY DIFFRACTION	32	H	82 - 170
33	X-RAY DIFFRACTION	33	I	2 - 22
34	X-RAY DIFFRACTION	34	I	23 - 36
35	X-RAY DIFFRACTION	35	I	37 - 81
36	X-RAY DIFFRACTION	36	I	82 - 170
37	X-RAY DIFFRACTION	37	J	2 - 22
38	X-RAY DIFFRACTION	38	J	23 - 36
39	X-RAY DIFFRACTION	39	J	37 - 81
40	X-RAY DIFFRACTION	40	J	82 - 170
41	X-RAY DIFFRACTION	41	K	2 - 22
42	X-RAY DIFFRACTION	42	K	23 - 36
43	X-RAY DIFFRACTION	43	K	37 - 81
44	X-RAY DIFFRACTION	44	K	82 - 171
45	X-RAY DIFFRACTION	45	L	2 - 22
46	X-RAY DIFFRACTION	46	L	23 - 36
47	X-RAY DIFFRACTION	47	L	37 - 81
48	X-RAY DIFFRACTION	48	L	82 - 170

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