PDB-5us1: Crystal structure of aminoglycoside acetyltransferase AAC(2')-Ia ...

ID or keywords:

Entry

Database: PDB / ID: 5us1

Title

Crystal structure of aminoglycoside acetyltransferase AAC(2')-Ia in complex with N2'-acetylgentamicin C1A and coenzyme A

Components

Aminoglycoside 2'-N-acetyltransferase

Keywords

TRANSFERASE /

GNAT / GCN5-N-acetyltransferase /

acetyltransferase /

aminoglycoside /

gentamicin /

coenzyme A / acetylcoenzyme A antibiotic resistance /

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

National Institute of Allergy and Infectious Diseases / NIAID

Function / homology

Function and homology information

gentamicin 2'-N-acetyltransferase / aminoglycoside 2'-N-acetyltransferase activity / response to antibiotic
Similarity search - Function

Biological species

Providencia stuartii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.48 Å

Authors

Stogios, P.J. / Evdokimova, E. / Xu, Z. / Wawrzak, Z. / Savchenko, A. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: ACS Infect Dis / Year: 2018
Title: Plazomicin Retains Antibiotic Activity against Most Aminoglycoside Modifying Enzymes.
Authors: Cox, G. / Ejim, L. / Stogios, P.J. / Koteva, K. / Bordeleau, E. / Evdokimova, E. / Sieron, A.O. / Savchenko, A. / Serio, A.W. / Krause, K.M. / Wright, G.D.

History

Deposition	Feb 13, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 15, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2017	Group: Author supporting evidence / Derived calculations Category: pdbx_audit_support / pdbx_struct_assembly ...pdbx_audit_support / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list Item: _pdbx_audit_support.funding_organization / _pdbx_struct_assembly.oligomeric_details ..._pdbx_audit_support.funding_organization / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.type / _pdbx_struct_assembly_prop.value / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Apr 25, 2018	Group: Data collection / Database references Category: citation / citation_author / pdbx_database_related Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3	Jun 20, 2018	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.4	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5	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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5us1.cif.gz	903 KB	Display	PDBx/mmCIF format
PDB format	pdb5us1.ent.gz	761.8 KB	Display	PDB format
PDBx/mmJSON format	5us1.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/us/5us1 ftp://data.pdbj.org/pub/pdb/validation_reports/us/5us1	HTTPS FTP

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Related structure data

Related structure data	6cd7C 1m4iS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5fhh-2 1pvi-d 2gcd-1 5k4c-d 5kdb-d 5a34-3 5yqa-d 4egm-4 6c3j-d 6dd2-1 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) 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-IDP95778

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (5) #198 - Jun 2016 Beta-galactosidase 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: Aminoglycoside 2'-N-acetyltransferase

B: Aminoglycoside 2'-N-acetyltransferase

C: Aminoglycoside 2'-N-acetyltransferase

D: Aminoglycoside 2'-N-acetyltransferase

E: Aminoglycoside 2'-N-acetyltransferase

F: Aminoglycoside 2'-N-acetyltransferase

G: Aminoglycoside 2'-N-acetyltransferase

H: Aminoglycoside 2'-N-acetyltransferase

I: Aminoglycoside 2'-N-acetyltransferase

J: Aminoglycoside 2'-N-acetyltransferase

K: Aminoglycoside 2'-N-acetyltransferase

L: Aminoglycoside 2'-N-acetyltransferase

hetero molecules

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

1

A: Aminoglycoside 2'-N-acetyltransferase

B: Aminoglycoside 2'-N-acetyltransferase

hetero molecules

defined by author&software
43.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Aminoglycoside 2'-N-acetyltransferase

D: Aminoglycoside 2'-N-acetyltransferase

hetero molecules

defined by author&software
43.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Aminoglycoside 2'-N-acetyltransferase

F: Aminoglycoside 2'-N-acetyltransferase

hetero molecules

defined by author&software
44.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Aminoglycoside 2'-N-acetyltransferase

H: Aminoglycoside 2'-N-acetyltransferase

hetero molecules

defined by author&software
43.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

I: Aminoglycoside 2'-N-acetyltransferase

hetero molecules

J: Aminoglycoside 2'-N-acetyltransferase

hetero molecules

defined by author&software
43.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

K: Aminoglycoside 2'-N-acetyltransferase

L: Aminoglycoside 2'-N-acetyltransferase

hetero molecules

defined by author&software
44.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	340.170, 340.170, 62.770
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	146
Space group name H-M	H3

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Aminoglycoside 2'-N-acetyltransferase / AAC(2')-Ia Mass: 21189.949 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Providencia stuartii (bacteria) / Gene: aac / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q52424, gentamicin 2'-N-acetyltransferase

#1: Protein

Aminoglycoside 2'-N-acetyltransferase / AAC(2')-Ia

Mass: 21189.949 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Providencia stuartii (bacteria) / Gene: aac / Plasmid: pET28a / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q52424,

gentamicin 2'-N-acetyltransferase

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Non-polymers , 6 types, 601 molecules

#2: Chemical	ChemComp-8MM / (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside / N2'-acetylgentamicin C1A Mass: 491.579 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂₁H₄₁N₅O₈
#3: Chemical	ChemComp-TAR / D(-)-TARTARIC ACID / Tartaric acid Mass: 150.087 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₄H₆O₆
#4: Chemical	ChemComp-ACO / ACETYL COENZYME A / Acetyl-CoA Mass: 809.571 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula*: C₂₃H₃₈N₇O₁₇P₃S
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-COA / COENZYME A / Coenzyme A Mass: 767.534 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂₁H₃₆N₇O₁₆P₃S
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 579 / 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: 2.85 Å³/Da / Density % sol: 56.91 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.1 M ammonium tartrate pH 7, 12% PEG 3350, cryoprotectant: 8% glycerol, 8% ethylene glycol, 8% sucrose

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 14, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.48→90.2 Å / Num. obs: 95955 / % possible obs: 100 % / Redundancy: 5.8 % / R_merge(I) obs: 0.075 / Net I/σ(I): 15.8
Reflection shell	Resolution: 2.48→2.54 Å / Redundancy: 5.9 % / R_merge(I) obs: 0.852 / Mean I/σ(I) obs: 2.1 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(DEV_2481: ???)	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing
Coot		model building
PHENIX		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1M4I

1m4i

Resolution: 2.48→56.7 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 24.7 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23	4689	4.89 %	RANDOM
R_work	0.187	-	-	-
obs	0.189	95937	100 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.48→56.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17127	0	603	579	18309

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	18164
X-RAY DIFFRACTION	f_angle_d	1.011	24536
X-RAY DIFFRACTION	f_dihedral_angle_d	23.371	6728
X-RAY DIFFRACTION	f_chiral_restr	0.134	2632
X-RAY DIFFRACTION	f_plane_restr	0.005	3078

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.48-2.5082	0.3135	162	0.2869	3066	X-RAY DIFFRACTION	100
2.5082-2.5377	0.3285	141	0.2878	3041	X-RAY DIFFRACTION	100
2.5377-2.5687	0.3619	171	0.2785	2997	X-RAY DIFFRACTION	100
2.5687-2.6012	0.373	147	0.2808	3070	X-RAY DIFFRACTION	100
2.6012-2.6354	0.3412	151	0.259	3073	X-RAY DIFFRACTION	100
2.6354-2.6715	0.27	160	0.2578	3010	X-RAY DIFFRACTION	100
2.6715-2.7097	0.3099	157	0.2522	3050	X-RAY DIFFRACTION	100
2.7097-2.7501	0.3244	125	0.2503	3070	X-RAY DIFFRACTION	100
2.7501-2.7931	0.2839	148	0.2494	3009	X-RAY DIFFRACTION	100
2.7931-2.8389	0.3037	139	0.2353	3100	X-RAY DIFFRACTION	100
2.8389-2.8879	0.2596	143	0.2352	3044	X-RAY DIFFRACTION	100
2.8879-2.9404	0.2991	160	0.2392	3009	X-RAY DIFFRACTION	100
2.9404-2.9969	0.2881	136	0.2419	3149	X-RAY DIFFRACTION	100
2.9969-3.0581	0.3051	159	0.2409	2999	X-RAY DIFFRACTION	100
3.0581-3.1246	0.27	176	0.2297	3047	X-RAY DIFFRACTION	100
3.1246-3.1973	0.2665	154	0.2169	3002	X-RAY DIFFRACTION	100
3.1973-3.2772	0.2462	169	0.2073	3045	X-RAY DIFFRACTION	100
3.2772-3.3658	0.2433	177	0.1961	2996	X-RAY DIFFRACTION	100
3.3658-3.4648	0.2426	154	0.1945	3088	X-RAY DIFFRACTION	100
3.4648-3.5766	0.2489	178	0.1871	2999	X-RAY DIFFRACTION	100
3.5766-3.7045	0.2396	154	0.1892	3078	X-RAY DIFFRACTION	100
3.7045-3.8527	0.2451	182	0.1797	2977	X-RAY DIFFRACTION	100
3.8527-4.028	0.2072	159	0.1619	3062	X-RAY DIFFRACTION	100
4.028-4.2403	0.1874	166	0.1503	3006	X-RAY DIFFRACTION	100
4.2403-4.5059	0.1766	140	0.1406	3072	X-RAY DIFFRACTION	100
4.5059-4.8536	0.1654	187	0.1288	3029	X-RAY DIFFRACTION	100
4.8536-5.3418	0.2005	134	0.1474	3053	X-RAY DIFFRACTION	100
5.3418-6.1139	0.2456	135	0.1877	3062	X-RAY DIFFRACTION	100
6.1139-7.6999	0.1988	137	0.1819	3061	X-RAY DIFFRACTION	100
7.6999-56.7098	0.1641	188	0.1497	2984	X-RAY DIFFRACTION	99

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	3.6105	3.6379	5.7921	3.8095	5.9118	9.3283	0.2866	0.2131	-0.209	0.7834	0.112	0.185	-0.0554	-1.7917	-0.589	0.6791	-0.0938	0.1441	0.6921	0.0462	0.6939	77.1357	195.785	47.9794
2	7.0407	2.6441	1.0512	3.4285	1.089	2.2338	-0.0606	0.3451	0.3263	-0.2559	0.0538	-0.0918	-0.2299	0.2767	0.0123	0.3964	-0.0117	0.0358	0.2634	-0.0448	0.3354	75.288	189.0075	31.0889
3	8.187	-4.3546	5.1715	7.2486	-1.4265	6.6933	0.1418	0.6151	-0.0402	-0.5606	-0.0794	0.0085	-0.0129	0.2731	-0.0873	0.372	-0.0679	0.0425	0.2552	0.0001	0.2074	65.9361	179.8146	19.3841
4	7.7485	2.7621	-3.6196	2.4163	0.7942	5.1303	-0.0399	0.1617	-0.0016	-0.0584	0.1622	0.6001	0.1649	-0.2124	-0.0572	0.4294	0.0073	-0.1161	0.2416	-0.0573	0.2204	60.6944	180.9965	23.16
5	8.6193	6.6864	1.6938	8.8984	-1.495	6.0501	0.4168	1.2825	-1.1131	-0.5054	-0.324	0.0075	1.618	0.3506	0.0093	0.7059	0.1878	-0.1747	0.5449	-0.0952	0.4178	24.0958	134.8893	14.1122
6	5.6858	-0.2999	-2.7494	8.0699	4.251	8.116	0.0114	-0.0967	0.9259	0.1149	0.3982	-0.2262	-0.285	0.811	-0.3857	0.2562	0.066	-0.0496	0.3483	0.022	0.3342	37.1894	136.6721	21.9412
7	2.9927	-1.0123	-0.8767	7.6426	0.2413	2.1233	-0.3362	-0.4048	-0.0794	0.285	0.2582	-0.5395	0.3567	0.3876	0.1248	0.2611	0.076	-0.0181	0.4298	0.0384	0.2398	31.4341	128.3149	26.3031
8	8.199	-4.6164	1.0559	7.338	-3.9937	4.4405	-0.6589	-1.35	-0.5036	0.3859	0.3623	-0.0418	0.6497	0.5666	0.1484	0.6158	0.2302	0.128	0.7538	0.1832	0.4048	30.7658	119.0627	38.2284
9	7.331	2.1057	7.4473	3.4544	0.3617	8.6876	-2.442	3.2233	1.336	-0.9477	2.5846	1.1074	-1.3333	-1.2834	-0.0515	1.0324	-0.1548	-0.0896	1.5298	0.187	0.8817	45.4423	167.6719	33.813
10	7.3744	0.6491	1.0695	3.5161	0.64	1.7344	0.1723	-0.3003	-0.342	0.1698	-0.198	0.2209	-0.0072	0.0194	0.0308	0.3242	-0.0981	0.0296	0.3599	-0.0506	0.2042	40.8601	161.224	45.9298
11	4.4049	0.2281	2.0998	0.322	-1.0819	5.5555	0.0566	-5.0215	-0.954	0.7886	0.0847	-0.8496	-0.2219	0.1519	-0.0556	0.8519	-0.2881	-0.0693	1.9146	0.138	0.8265	43.3009	165.6875	61.9804
12	7.6012	4.0552	-2.1921	5.5609	0.4522	3.6409	0.5623	-1.039	0.7034	0.9546	-0.8811	0.7913	-0.0038	-0.6891	0.1587	0.6266	-0.2477	0.1129	0.9484	-0.3274	0.5546	29.371	166.8375	58.8385
13	7.7531	6.3034	-3.8909	6.68	-2.5641	6.2019	-0.99	0.9811	-2.5215	-2.5698	-0.5203	-2.3236	2.9966	0.554	1.6761	0.8488	-0.0379	0.3937	0.7092	-0.1684	1.0895	63.7846	125.6462	0.6204
14	5.4423	3.4636	-1.7719	7.3206	-1.2826	5.7875	-0.1706	0.3326	-0.1312	-0.1935	0.1332	0.5589	0.5234	-0.361	0.0225	0.3117	-0.0429	0.0107	0.4291	-0.0811	0.5596	56.8996	140.7279	4.0463
15	7.2142	2.9706	0.2288	5.7578	1.4981	2.3676	-0.0679	-0.1196	-0.6547	0.1122	-0.2665	-0.018	0.3365	0.06	0.3294	0.2533	0.0326	0.057	0.3152	0.0376	0.3651	69.6018	140.3967	9.1766
16	2.8525	-1.1659	0.8942	6.9095	2.1342	3.7013	-0.1016	-0.1537	-0.4823	0.6113	0.0752	0.066	0.348	0.1918	0.0186	0.2531	-0.0431	0.0427	0.3275	0.0708	0.36	72.44	147.2686	19.5346
17	6.7968	4.296	3.1724	5.8515	3.5677	2.2605	1.6213	-2.8592	1.0695	0.5791	-2.3076	-0.6653	1.9215	-1.4751	0.4345	1.3283	-0.4752	0.3579	1.1647	0.0326	1.1031	89.1615	151.9593	36.7519
18	5.8186	1.3445	1.7692	8.079	3.7933	4.0519	0.2389	-0.6045	-1.1679	0.7319	0.0912	-0.7529	0.7613	0.3363	-0.2792	0.5424	0.0394	-0.0512	0.4255	0.226	0.6263	104.9978	150.0495	31.5367
19	4.8197	2.1178	0.2887	6.6936	-0.4369	2.2885	0.2408	-0.1075	-0.5215	-0.1247	-0.1297	-0.1592	0.2283	-0.1215	-0.098	0.2014	0.0251	-0.0137	0.3387	0.0987	0.335	99.4415	157.9913	25.6597
20	8.1751	3.6659	1.0999	6.0087	-2.2804	3.2079	-0.2194	0.7937	0.2951	-0.1605	0.2352	0.2564	-0.0703	0.0949	-0.0071	0.2807	0.0546	0.0117	0.479	0.1071	0.2855	102.196	167.8154	14.784
21	4.539	-0.634	3.5557	5.6679	0.6615	3.4324	-0.5502	-0.1688	1.1894	-0.7542	0.0986	0.8939	-1.1677	-0.3861	0.4299	0.7198	0.0409	-0.1964	0.4772	-0.0257	0.6847	23.4375	169.1506	29.2838
22	5.6062	1.487	0.6773	5.9176	-0.0288	3.6402	0.1204	-0.0863	0.3683	-0.5548	-0.2873	0.7541	-0.4816	-0.3214	0.1367	0.3238	0.061	-0.0971	0.3617	-0.1568	0.4092	21.22	157.4467	31.5918
23	4.7643	-0.4544	-4.153	5.3745	2.8669	4.71	0.5693	-0.5375	1.113	0.2005	-0.3671	0.7901	-0.397	-0.6768	0.0574	0.3218	-0.027	0.0304	0.6995	-0.2764	0.7494	12.0032	152.2825	39.8828
24	2.8079	4.238	0.7015	8.8125	3.9658	6.573	0.263	-0.9803	0.633	0.3863	-1.0243	1.023	-0.3973	-1.0638	0.5886	0.3713	-0.1452	0.1163	0.955	-0.5055	0.82	13.8679	156.3036	45.7668
25	6.0101	6.022	-6.5759	6.0322	-6.5882	7.1874	0.021	1.7497	-0.8847	-0.2932	0.6942	0.2817	-0.3286	-0.7711	-0.5164	0.8532	-0.1622	0.1634	1.2713	-0.3065	0.8291	65.2484	149.1715	41.5841
26	7.5824	0.9272	-2.0627	3.2222	-4.6943	7.4308	0.0203	0.2002	-0.1517	-0.4538	-0.4222	-0.6703	0.2772	1.7992	0.3699	0.4147	0.0316	0.1203	0.811	-0.1016	0.5216	78.5982	150.5613	53.139
27	2.6504	-0.4633	-0.8251	1.6937	0.2498	5.4304	-0.0547	0.3232	-0.0614	-0.2658	-0.0334	-0.2138	-0.1749	0.5777	0.0958	0.3095	-0.1103	0.0386	0.4346	-0.0468	0.3223	69.2402	157.1859	53.4666
28	1.4616	-1.7499	0.9393	3.7733	-0.3906	8.2006	-0.3391	0.2817	0.1198	0.0075	-0.0483	-0.319	-0.6481	0.4288	0.3587	0.2632	-0.1611	-0.0099	0.3396	0.0218	0.3472	68.7488	168.7137	63.7974
29	8.2552	-0.8673	1.2146	7.7149	1.3741	4.7556	0.404	0.5525	-0.1135	-0.7744	-0.1974	0.4262	-0.0824	-0.2637	-0.2032	0.3659	0.0082	-0.0393	0.5926	0.1516	0.4476	-15.1119	146.416	10.26
30	8.6418	-5.6237	-1.8463	6.5059	1.1554	4.11	0.2542	0.4377	0.2839	-0.4295	-0.0571	-0.0064	-0.3539	-0.1374	-0.1634	0.3165	-0.1467	0.0031	0.3645	0.0996	0.36	-4.6573	149.9241	9.1588
31	5.4033	-3.2555	-3.079	6.5427	4.6293	8.4757	0.0643	1.1489	0.2878	-0.9449	0.0509	0.0657	-0.0663	-0.1297	-0.1432	0.5874	-0.1947	0.0433	0.8346	0.1119	0.5003	3.2931	145.8822	-2.9272
32	6.5803	2.8182	-4.9252	3.5353	-3.2624	4.299	-0.4842	0.1542	0.4626	-0.9402	0.3646	0.0058	0.4306	0.1599	0.1611	0.4303	0.0116	0.0028	0.5652	-0.0748	0.5333	5.866	141.5719	2.027
33	3.3224	0.2701	0.848	2.8847	-1.6978	2.4026	0.0314	-0.1257	-0.1534	-0.0205	0.196	0.198	0.1946	-0.209	-0.1705	0.2229	-0.0767	-0.0159	0.3675	0.0186	0.3162	1.1384	133.4841	24.1766
34	2.6857	1.1177	-0.6619	2.1506	1.54	7.5578	0.0186	-0.3233	-0.7474	0.0536	0.1946	0.4415	1.0195	-0.0342	-0.247	0.3764	-0.1139	-0.0365	0.5394	0.1498	0.6696	-5.4067	125.8204	26.3959
35	4.653	-1.1462	-2.582	4.5095	1.6703	7.9085	-0.1502	0.3016	-0.6269	-0.1272	0.3803	-0.2128	1.5108	-0.0457	-0.1948	0.5831	-0.0804	-0.106	0.3988	-0.0581	0.7154	0.0407	118.3001	13.007
36	1.5892	2.8435	1.842	6.0492	0.9749	8.0748	-0.2898	0.2859	-0.6006	-0.9809	0.116	0.7237	0.8475	-0.9423	0.0539	0.6739	-0.105	-0.1645	0.4753	-0.1442	0.6081	-2.428	122.9579	9.0145
37	3.0074	-1.2428	-1.0957	1.552	-0.7784	1.8747	0.1494	-0.5561	0.2293	0.2269	-0.2887	0.1902	0.084	0.0812	0.1751	0.5297	-0.1185	0.0217	0.3981	-0.1434	0.3757	58.2288	184.0856	49.4848
38	2.6581	0.1604	0.1872	2.6741	0.1623	7.4914	0.3426	-0.6655	0.5648	0.4288	-0.1078	0.2427	-0.2672	-0.0932	-0.1249	0.5018	-0.0788	0.0524	0.4019	-0.2527	0.509	56.1189	193.1941	47.7272
39	4.0922	4.6108	3.8451	7.2994	3.0789	5.9428	0.522	-0.3338	0.8485	0.553	-0.3102	0.3977	-0.0975	-0.5061	-0.1615	0.5477	0.035	0.092	0.2552	-0.1587	0.6584	54.8191	197.7025	41.7292
40	4.1322	-0.7923	1.3467	7.7007	1.1316	6.2152	0.1556	-0.2771	0.6127	-0.1399	-0.3193	0.4913	-0.3611	-0.593	0.1737	0.4195	0.0887	0.038	0.3169	-0.0887	0.7	46.4195	196.3038	34.6924
41	9.566	-1.9102	-6.7207	8.191	1.7377	4.744	0.2767	1.3725	0.0088	-0.5131	-0.0188	0.5195	0.024	-0.8773	-0.3803	0.4748	0.0708	-0.1498	0.5113	-0.0458	0.4058	34.7878	119.7588	6.8023
42	4.8308	0.1823	-0.2247	5.1123	0.6503	6.251	-0.3254	-0.1644	-0.6092	-0.3827	0.0408	0.0684	0.9316	0.3081	0.2148	0.5682	0.1786	0.1072	0.5426	0.029	0.4139	42.3967	112.8074	11.6265
43	4.2767	-0.8055	2.5959	7.2206	-5.7649	8.147	0.4315	0.5443	-1.0134	-0.0721	-0.1268	-0.1706	0.3608	0.1273	-0.3181	0.5771	0.2323	0.0551	0.8191	0.0021	0.6863	53.6573	107.4001	21.2196
44	4.042	5.0519	0.9303	6.5619	2.2751	5.3499	-0.9397	0.5901	-0.4907	-0.0703	0.6888	-0.4337	-0.1679	0.7253	0.047	0.6624	0.2715	-0.0352	0.9338	0.185	0.6757	50.8776	111.8587	26.4444
45	2.9324	2.23	-0.3093	6.0697	1.0648	7.9168	-0.1724	-0.7046	0.5289	1.2644	0.1259	1.0749	0.0557	-0.4845	0.069	0.4835	0.1274	0.148	0.5649	-0.0338	0.5267	98.5492	174.4815	46.0369
46	5.2313	-0.9226	-1.5046	4.828	0.8339	5.1123	-0.0086	-0.6696	0.3169	0.7591	0.0165	0.2578	-0.191	-0.1367	-0.0166	0.3741	0.0171	-0.0006	0.4595	0.0221	0.3703	108.7567	173.3122	42.2462
47	8.9821	1.8498	4.3707	2.2471	-2.4875	8.301	0.0925	-0.5277	0.5136	2.0232	-0.6046	-0.8195	-1.3446	0.4143	0.4149	0.8932	-0.027	-0.2286	0.7064	-0.1266	0.5249	119.8365	177.8963	46.1905
48	3.7894	0.4969	-2.7266	3.2141	2.0106	6.9285	0.1492	0.2659	0.6321	-0.1465	-0.1796	-0.7749	-0.3828	0.42	0.0959	0.3182	-0.0224	-0.0272	0.4536	0.1199	0.5192	120.0343	177.8467	30.2076

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID -10:-4 )	A	-10 - -4
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID -3:117 )	A	-3 - 117
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 118:158 )	A	118 - 158
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 159:178 )	A	159 - 178
5	X-RAY DIFFRACTION	5	( CHAIN C AND RESID -6:3 )	C	-6 - 3
6	X-RAY DIFFRACTION	6	( CHAIN C AND RESID 4:32 )	C	4 - 32
7	X-RAY DIFFRACTION	7	( CHAIN C AND RESID 33:112 )	C	33 - 112
8	X-RAY DIFFRACTION	8	( CHAIN C AND RESID 113:178 )	C	113 - 178
9	X-RAY DIFFRACTION	9	( CHAIN E AND RESID -5:-2 )	E	-5 - -2
10	X-RAY DIFFRACTION	10	( CHAIN E AND RESID -1:114 )	E	-1 - 114
11	X-RAY DIFFRACTION	11	( CHAIN E AND RESID 115:120 )	E	115 - 120
12	X-RAY DIFFRACTION	12	( CHAIN E AND RESID 121:178 )	E	121 - 178
13	X-RAY DIFFRACTION	13	( CHAIN I AND RESID 1:5 )	I	1 - 5
14	X-RAY DIFFRACTION	14	( CHAIN I AND RESID 6:55 )	I	6 - 55
15	X-RAY DIFFRACTION	15	( CHAIN I AND RESID 56:111 )	I	56 - 111
16	X-RAY DIFFRACTION	16	( CHAIN I AND RESID 112:178 )	I	112 - 178
17	X-RAY DIFFRACTION	17	( CHAIN K AND RESID -5:1 )	K	-5 - 1
18	X-RAY DIFFRACTION	18	( CHAIN K AND RESID 2:34 )	K	2 - 34
19	X-RAY DIFFRACTION	19	( CHAIN K AND RESID 35:120 )	K	35 - 120
20	X-RAY DIFFRACTION	20	( CHAIN K AND RESID 121:178 )	K	121 - 178
21	X-RAY DIFFRACTION	21	( CHAIN F AND RESID 3:51 )	F	3 - 51
22	X-RAY DIFFRACTION	22	( CHAIN F AND RESID 52:117 )	F	52 - 117
23	X-RAY DIFFRACTION	23	( CHAIN F AND RESID 118:162 )	F	118 - 162
24	X-RAY DIFFRACTION	24	( CHAIN F AND RESID 163:178 )	F	163 - 178
25	X-RAY DIFFRACTION	25	( CHAIN J AND RESID -5:2 )	J	-5 - 2
26	X-RAY DIFFRACTION	26	( CHAIN J AND RESID 3:46 )	J	3 - 46
27	X-RAY DIFFRACTION	27	( CHAIN J AND RESID 47:111 )	J	47 - 111
28	X-RAY DIFFRACTION	28	( CHAIN J AND RESID 112:178 )	J	112 - 178
29	X-RAY DIFFRACTION	29	( CHAIN H AND RESID 1:48 )	H	1 - 48
30	X-RAY DIFFRACTION	30	( CHAIN H AND RESID 49:116 )	H	49 - 116
31	X-RAY DIFFRACTION	31	( CHAIN H AND RESID 117:156 )	H	117 - 156
32	X-RAY DIFFRACTION	32	( CHAIN H AND RESID 157:178 )	H	157 - 178
33	X-RAY DIFFRACTION	33	( CHAIN G AND RESID 2:83 )	G	2 - 83
34	X-RAY DIFFRACTION	34	( CHAIN G AND RESID 84:119 )	G	84 - 119
35	X-RAY DIFFRACTION	35	( CHAIN G AND RESID 120:156 )	G	120 - 156
36	X-RAY DIFFRACTION	36	( CHAIN G AND RESID 157:178 )	G	157 - 178
37	X-RAY DIFFRACTION	37	( CHAIN B AND RESID 1:46 )	B	1 - 46
38	X-RAY DIFFRACTION	38	( CHAIN B AND RESID 47:99 )	B	47 - 99
39	X-RAY DIFFRACTION	39	( CHAIN B AND RESID 100:119 )	B	100 - 119
40	X-RAY DIFFRACTION	40	( CHAIN B AND RESID 120:178 )	B	120 - 178
41	X-RAY DIFFRACTION	41	( CHAIN D AND RESID 2:15 )	D	2 - 15
42	X-RAY DIFFRACTION	42	( CHAIN D AND RESID 16:112 )	D	16 - 112
43	X-RAY DIFFRACTION	43	( CHAIN D AND RESID 113:157 )	D	113 - 157
44	X-RAY DIFFRACTION	44	( CHAIN D AND RESID 158:178 )	D	158 - 178
45	X-RAY DIFFRACTION	45	( CHAIN L AND RESID 1:30 )	L	1 - 30
46	X-RAY DIFFRACTION	46	( CHAIN L AND RESID 31:113 )	L	31 - 113
47	X-RAY DIFFRACTION	47	( CHAIN L AND RESID 114:129 )	L	114 - 129
48	X-RAY DIFFRACTION	48	( CHAIN L AND RESID 130:178 )	L	130 - 178

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