PDB-7q1d: Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B

ID or keywords:

Entry

Database: PDB / ID: 7q1d

Title

Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B

Components

Aminoglycoside N(3)-acetyltransferase III

Keywords

ANTIBIOTIC / acetyltrasferase / aminoglycosides / inhibitor / complex

Function / homology

Function and homology information

2-deoxystreptamine metabolic process / aminoglycoside 3-N-acetyltransferase / antibiotic metabolic process / aminoglycoside 3-N-acetyltransferase activity / acetyl-CoA catabolic process / coenzyme A binding / cellular response to antibiotic / protein homodimerization activity / identical protein binding
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.43 Å

Authors

Pontillo, N. / Guskov, A.

Funding support

European Union, 2items

Citation

Journal: To Be Published
Title: 3-N-alkylation in aminoglycoside antibiotic neomycin B overcomes bacterial resistance mediated by acetyltransferase (3) IIIa
Authors: Pontillo, N. / Warszawik, E.M. / Partipilo, M. / Stetsenko, A. / Loznik, M. / Yang, X. / Slotboom, D.J. / Guskov, A. / Herrmann, A.

History

Deposition	Oct 18, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 2, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7q1d.cif.gz	547 KB	Display	PDBx/mmCIF format
PDB format	pdb7q1d.ent.gz	373.1 KB	Display	PDB format
PDBx/mmJSON format	7q1d.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7q1d_validation.pdf.gz	1.9 MB	Display	wwPDB validaton report
Full document	7q1d_full_validation.pdf.gz	1.9 MB	Display
Data in XML	7q1d_validation.xml.gz	54.2 KB	Display
Data in CIF	7q1d_validation.cif.gz	78 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/q1/7q1d ftp://data.pdbj.org/pub/pdb/validation_reports/q1/7q1d	HTTPS FTP

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Related structure data

Related structure data	7q10C 7q0qS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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

Deposited unit

A: Aminoglycoside N(3)-acetyltransferase III

B: Aminoglycoside N(3)-acetyltransferase III

C: Aminoglycoside N(3)-acetyltransferase III

D: Aminoglycoside N(3)-acetyltransferase III

hetero molecules

132 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Aminoglycoside N(3)-acetyltransferase III

hetero molecules

D: Aminoglycoside N(3)-acetyltransferase III

hetero molecules

defined by author
Evidence: light scattering
66 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Aminoglycoside N(3)-acetyltransferase III

hetero molecules

C: Aminoglycoside N(3)-acetyltransferase III

hetero molecules

defined by author
Evidence: light scattering
66.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.957, 100.489, 131.908
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P2₁22₁
Space group name Hall	P22ab(y,z,x)
Symmetry operation	#1: x,y,z #2: x+1/2,-y,-z+1/2 #3: -x,y,-z #4: -x+1/2,-y,z+1/2

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Aminoglycoside N(3)-acetyltransferase III / ACC(3)-III / Aminocyclitol 3-N-acetyltransferase type III / Gentamicin-(3)-N-acetyl-transferase Mass: 31458.617 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Gene: aacC3 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) References: UniProt: P29808, aminoglycoside 3-N-acetyltransferase

#1: Protein

Aminoglycoside N(3)-acetyltransferase III / ACC(3)-III / Aminocyclitol 3-N-acetyltransferase type III / Gentamicin-(3)-N-acetyl-transferase

Mass: 31458.617 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas aeruginosa (bacteria) / Gene: aacC3
Production host:

Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: P29808, aminoglycoside 3-N-acetyltransferase

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Non-polymers , 6 types, 1156 molecules

#2: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-8I8 / [[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[(3~{S})-3-[2-[(1~{S})-1-[[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azanyl-3-[(4~{S},5~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{E})-3-azanyl-6-(azanylmethylidene)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-2-[(2~{S},3~{R},4~{R},5~{S})-3-azanyl-6-(iminomethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-cyclohexyl]amino]-1-oxidanyl-ethyl]sulfanylethylamino]-3-oxidanyl-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate Mass: 1422.199 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄₆H₈₂N₁₃O₃₀P₃S / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-BTB / 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / BIS-TRIS BUFFER Mass: 209.240 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₉NO₅ / Comment: pH buffer*YM
#6: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1143 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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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: 48.65 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop Details: 7-14% PEG 10,000, 0.1 M Na Acetate, 0.1 M Bis-Tris pH 5.5

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Data collection

Diffraction	Mean temperature: 110 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.987 Å
Detector	Type: DECTRIS EIGER R 4M / Detector: PIXEL / Date: Oct 23, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.987 Å / Relative weight: 1
Reflection	Resolution: 1.43→46.95 Å / Num. obs: 219293 / % possible obs: 98.5 % / Redundancy: 3.4 % / B_iso Wilson estimate: 17.45 Å² / CC_1/2: 0.999 / Net I/σ(I): 11.9
Reflection shell	Resolution: 1.43→1.48 Å / Num. unique obs: 21854 / CC_1/2: 0.385

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Processing

Software

Name	Version	Classification
XDS		data reduction
Aimless		data scaling
PHASER		phasing
PHENIX	1.19.2_4158	refinement
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7Q0Q

7q0q

Resolution: 1.43→47.15 Å / SU ML: 0.2071 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 24.1865
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2004	20542	4.99 %
R_work	0.1764	390959	-
obs	0.1776	411501	95.3 %

Solvent computation

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

Displacement parameters

B_iso mean: 25.11 Å²

Refinement step

Cycle: LAST / Resolution: 1.43→47.15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8151	0	414	1143	9708

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	8997
X-RAY DIFFRACTION	f_angle_d	1.3328	12353
X-RAY DIFFRACTION	f_chiral_restr	0.079	1370
X-RAY DIFFRACTION	f_plane_restr	0.0071	1577
X-RAY DIFFRACTION	f_dihedral_angle_d	12.8589	1464

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 (%)
1.43-1.45	0.4003	752	0.4025	13041	X-RAY DIFFRACTION	96
1.45-1.46	0.3971	691	0.3815	13090	X-RAY DIFFRACTION	95.91
1.46-1.48	0.378	666	0.3684	13079	X-RAY DIFFRACTION	95.13
1.48-1.5	0.3705	669	0.3525	12861	X-RAY DIFFRACTION	93.78
1.5-1.52	0.3327	653	0.3305	12330	X-RAY DIFFRACTION	90.45
1.52-1.54	0.3379	670	0.3146	13018	X-RAY DIFFRACTION	94.98
1.54-1.56	0.3099	734	0.2953	13319	X-RAY DIFFRACTION	97.79
1.56-1.59	0.288	675	0.2798	13347	X-RAY DIFFRACTION	97.49
1.59-1.61	0.2878	739	0.2652	13236	X-RAY DIFFRACTION	97.41
1.61-1.64	0.2685	715	0.2499	13375	X-RAY DIFFRACTION	97.48
1.64-1.67	0.2525	688	0.2343	13246	X-RAY DIFFRACTION	96.88
1.67-1.7	0.2689	660	0.2263	13214	X-RAY DIFFRACTION	96.74
1.7-1.73	0.2363	725	0.2289	13143	X-RAY DIFFRACTION	96.47
1.73-1.76	0.2593	698	0.2148	13217	X-RAY DIFFRACTION	96.13
1.76-1.8	0.2185	672	0.2006	13128	X-RAY DIFFRACTION	96.1
1.8-1.84	0.22	647	0.1791	13008	X-RAY DIFFRACTION	95.23
1.84-1.89	0.2102	666	0.1752	13093	X-RAY DIFFRACTION	95.13
1.89-1.94	0.1963	643	0.1716	12918	X-RAY DIFFRACTION	94.38
1.94-2	0.1988	709	0.1662	12804	X-RAY DIFFRACTION	93.85
2-2.06	0.2047	638	0.1709	12445	X-RAY DIFFRACTION	90.9
2.06-2.14	0.1861	683	0.1606	13030	X-RAY DIFFRACTION	95.28
2.14-2.22	0.1826	687	0.1522	13396	X-RAY DIFFRACTION	97.87
2.22-2.32	0.1866	715	0.1515	13382	X-RAY DIFFRACTION	97.94
2.32-2.45	0.1801	714	0.154	13252	X-RAY DIFFRACTION	96.95
2.45-2.6	0.1821	695	0.1562	13196	X-RAY DIFFRACTION	96.44
2.6-2.8	0.1961	680	0.1611	13004	X-RAY DIFFRACTION	95.22
2.8-3.08	0.1937	713	0.1648	12717	X-RAY DIFFRACTION	93.37
3.08-3.53	0.1683	636	0.1526	12596	X-RAY DIFFRACTION	91.97
3.53-4.44	0.1453	582	0.1285	12485	X-RAY DIFFRACTION	90.83
4.44-47.15	0.1627	727	0.1463	12989	X-RAY DIFFRACTION	95.07

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	4.01988469754	0.750471913863	-0.53049725042	2.22437225036	0.294880616672	1.28175735709	0.152733437783	0.208686843226	0.887928190419	-0.0341851383738	0.163485049087	0.243726601908	-0.352690406995	-0.0182211701541	-0.242322350414	0.243092756028	-0.00427097578022	0.0496664841889	0.196892782817	0.0446930321633	0.376272664999	37.336742388	68.0498719842	18.0288921294
2	1.10144612406	0.780295181634	-0.41695313788	1.11333564577	-0.451365011535	0.615612562951	0.0360153711466	0.000418612597146	0.26113050544	0.0773903650299	0.0363036591587	0.0436923831197	-0.053778735792	0.0019516457525	-0.0827961505685	0.186135958009	-0.00961373446522	0.0149140141782	0.179504654449	-0.00700393741585	0.227514121044	37.8835319125	57.9603417862	22.1518392777
3	1.89317116165	0.378559756152	-0.855359529247	1.38904206703	-0.247362787439	0.808902273072	-0.127428792132	0.158760102407	-0.173369819603	-0.0843333272955	0.0698384056775	-0.164674878711	0.100005409516	-0.0475702027825	0.0357363238659	0.167013795815	-0.0268199861938	0.00784937572702	0.188418949975	-0.0267778293826	0.182601288672	45.3286825497	36.6545620291	17.5364875665
4	1.28091842075	0.555387993146	0.0493367673217	1.57330332979	0.172490560196	0.766158710153	0.0537272848206	-0.190384473153	-0.0292884710286	0.244462821677	0.00687667807378	0.0308758304439	-0.00091197561701	-0.0341933797962	-0.0280376061899	0.186468394714	-0.0121101708625	-0.00365819908159	0.188530446489	-0.00949825980004	0.143487770422	34.8706974749	42.0210061987	29.8808962989
5	0.905867483591	0.326453967625	0.161084361267	1.22262635133	-0.263265219032	0.666919071249	0.0012404371516	0.0377732215907	0.144267773001	-0.0393007408397	0.100614475375	0.192297639279	0.00658286959463	0.0320603473809	-0.0870438290963	0.167127105037	-0.0101920113333	0.00679232333716	0.189846864001	0.0118018577505	0.183062241645	27.2172066501	46.6338407296	21.4617781958
6	2.36915318867	0.22104761921	-0.324305781063	0.863185065345	0.0448686372594	0.0907432769231	-0.0538890442453	0.0900913183381	0.0246748920613	-0.0269168363914	0.0387581239165	0.00653124977958	0.0245359728597	-0.00926911360795	0.0139126278542	0.176507690383	-0.0214701912459	-0.0127676637925	0.171302052087	0.00901692635622	0.149156125443	31.1718219298	28.7644283862	20.0863555033
7	3.9236819209	-0.0297844423479	-0.0457088406611	1.27783772839	0.0877450039901	0.850463837479	-0.0210142113337	-0.367995142542	-0.235010597606	0.210530790676	0.0185126529602	-0.192560382658	0.0354964132859	0.0402278786622	-0.0141818384054	0.209418550803	-0.0235235054437	-0.04626486232	0.199305289984	0.0336896966833	0.258652543455	41.3314145283	26.6697023422	24.1466247882
8	0.879275661877	0.713753088556	0.0441395487024	0.649940673242	0.0376700862769	0.448239086537	-0.0344882863139	0.237622426623	0.325591490519	-0.386508973247	0.069726480559	0.192109132982	-0.0563486618153	-0.0698284209482	-0.0282535741952	0.274652939575	-0.00268340724406	-0.0391458231513	0.274847492442	0.0840609642616	0.310092351885	22.2525505889	48.5191798395	11.9698873137
9	2.25584782229	1.17418356038	0.297018445862	2.94593781645	0.531704618295	0.910274803995	0.0449540673011	0.120308705567	0.246773441935	0.0327296675674	0.0492756733235	0.665521509167	0.0561770184757	-0.17352309985	-0.0820915509668	0.155154822714	0.000999692837549	-0.0295436263245	0.211041772324	0.0477082321694	0.283891355035	17.2085851824	46.0722964336	18.5697819099
10	1.2930778623	0.423102158	0.245312561849	1.14209891411	0.075342414722	0.441011896333	-0.020553725164	0.0554705676468	-0.115896904939	-0.00935536464225	0.0549551803406	-0.0358122043254	0.00476460422917	0.0233124780131	-0.0262909264288	0.163916695571	-0.0227024237711	0.00189445439081	0.186033425779	0.00291892822409	0.119287297987	5.12268017283	2.09446657322	18.1641286097
11	1.66663271455	0.422308748626	-0.00385601636455	0.834862960646	0.143611813929	0.567360678412	0.0366978683227	-0.0352721888323	-0.0552223744704	0.0108182466533	-0.00699975611003	-0.0143192804972	0.00569211886655	-0.000594298314325	-0.028201122399	0.172036769542	-0.0160486308916	-0.00752483273415	0.1750819663	0.0160211236425	0.136969310546	11.9577521667	5.81742973108	23.2098698908
12	3.39256799392	0.181160333819	0.46093062898	1.06849870197	0.198874451998	0.360001126398	-0.00369981994504	-0.106127498622	0.0982125962676	0.00331514468376	-0.0261989722177	0.11359036329	-0.028708995013	-0.0561469201592	0.0379660034012	0.184395570201	-0.0298836668517	-0.01224990071	0.157054273765	0.00734918383395	0.140668622901	11.6391262396	23.0339612969	22.12052857
13	1.59858009227	1.01927625692	-0.162942724022	2.22548822107	-0.167821530894	0.65793557897	-0.0704308673299	0.188744334344	-0.298315789946	-0.202605378118	0.0527022675526	-0.301898074039	-0.0218791118296	0.0818749929835	0.00923054501691	0.183995210177	-0.0104574971376	0.0292237203823	0.237765182867	-0.0535693678012	0.216185549268	25.5525306587	3.7726852659	13.0853772002
14	4.42926210759	-0.558838003866	-0.495048616028	2.3541529641	0.431032056373	1.23990459215	-0.177795343949	-0.0556570590286	-0.65290637599	0.150065976367	0.134589856944	0.0643163900104	0.109198384574	-0.0131187117021	0.0868752148683	0.199920208723	0.00766006023126	0.0215429266587	0.161975881099	0.0301077876449	0.226814915699	28.4001864937	-22.4155048132	52.6884762513
15	0.711588822149	-0.538490189987	0.19768114216	0.685539686663	-0.0779650744344	0.780224636395	-0.0891329739854	-0.0715330134952	-0.152968051363	0.0182317456575	0.130687342347	0.13518318861	0.00684271730223	-0.0857671754632	-0.0417350358697	0.173055345419	0.00578162777635	0.00449659179361	0.167782352275	0.0255780821799	0.143806903463	26.9091939039	-12.9824672735	52.4070807357
16	1.06952377797	-0.439660469429	0.371879461048	0.965940128097	-0.248696198243	0.448061565095	0.0275811614587	0.071713460758	-0.145627999549	-0.139533320207	-0.000654076309534	0.0851105009997	-0.00528156085409	0.0416368116169	-0.0418336933114	0.180172846018	0.00795183904216	0.00331948691019	0.165635002891	-0.00198874738073	0.160941939403	27.5093298157	-11.7920992179	44.9180950963
17	0.780273227899	0.0930114233597	0.309894107535	1.37358691917	0.279818354957	0.554269524704	-0.019012405256	-0.0320059438732	0.22257261576	0.0267346953281	0.0548756715672	-0.193343146066	-0.0931402947064	-0.048882329395	-0.0297599791544	0.195723730836	0.0177973020669	0.00682839846856	0.181873720255	-0.0192447942142	0.233774223397	37.2605163328	15.9180329423	51.4260714621
18	1.14986005426	-0.498223038336	0.314112201684	1.19929788081	-0.423752352782	0.526154152873	-0.0378251315677	-0.00122808925114	-0.0176938741334	0.0706964955527	-0.0159646098333	-0.0836423909499	-0.0279730452136	0.0764455472136	0.0378866618644	0.161893481266	0.00834689791444	0.00261222120949	0.174775549582	0.00491642256864	0.148192412592	32.2828416315	-0.315820802981	47.1231422105
19	1.18130478607	-0.706873095614	-0.134475450768	1.43410488825	0.624892279982	0.721385936778	0.0473856631681	0.13896705458	0.0514575403075	-0.18393211207	0.0244253289057	0.129775465761	-0.0480833255514	-0.126216562525	-0.0772540601572	0.178448988288	0.0164267680206	-0.00538907918067	0.19174377076	0.0280189927305	0.141961140951	21.1818979644	3.95749069205	42.1460532361
20	1.23635592125	-0.704265919421	-0.25735592697	1.43759666885	-0.0183513869188	0.559121513163	-0.0514948872194	-0.0723458754429	-0.0831167486079	0.10360987772	0.132138923195	0.224835652857	-0.00809573274105	-0.0671754624893	-0.0633154481472	0.178972144748	0.0105098692435	0.0144759888017	0.190685314527	0.0367031725852	0.160416715785	16.9324751277	-1.28377455041	52.1425586364
21	2.47153170543	-0.061201014199	-0.481720185561	0.995989411471	-0.12911630895	0.424465452469	-0.0265585867489	0.022282623415	0.136880293391	0.156750973215	0.0797043456045	0.157326091029	-0.0553210231236	-0.0893104739352	-0.0571267820172	0.221097264522	0.0522124684666	0.0100888076342	0.192335329346	0.00312232944861	0.181540810656	19.9740133725	16.741773695	52.3566198476
22	3.13719619125	0.279761254083	-0.431733751207	1.64269350639	-0.175474974504	1.09157968972	-0.0363570340296	0.342700248286	0.188885748616	-0.0709136217021	0.0954002592308	0.0886682536884	-0.108525138543	-0.128519548324	-0.0862515107362	0.214351988755	0.0377325633719	0.000722669167093	0.189703454364	0.0147482959176	0.1937288914	28.8546868047	18.9758430492	44.3863588693
23	0.488830121387	-0.734438747892	0.0438586485589	1.1436699791	-0.108091821239	0.362399071601	-0.167950876344	-0.199422296151	-0.0299828768934	0.483828584785	0.234827082352	0.129300033762	0.045212523017	-0.117656763745	-0.0424316088339	0.297339386173	0.0549919145213	0.0727935413866	0.292905955172	0.0644113737505	0.22813494495	15.263748115	-2.91782160184	62.6902087811
24	1.67325362282	-1.11725151553	-0.466293888559	2.79821599125	0.594853276072	0.790681959378	-0.131445721278	-0.124735387518	-0.20836058862	0.309875405172	0.14913845559	0.638415169682	-0.0542073946985	-0.185883663477	-0.0412930667283	0.210761659468	0.0361250848126	0.0748680545375	0.227435049602	0.0632880454651	0.251408398668	9.30891029	-1.32526913141	58.0523765376
25	0.113594137601	0.330319076456	0.332932993356	1.3875008508	1.04309037806	1.38837289752	0.0228974795516	-0.434016829003	0.321507124376	0.431245711032	-0.143587755762	0.175569345831	-0.300580057354	-0.187135786651	0.130417145333	0.320759471425	0.0277421710586	-0.00584167040317	0.257750286562	-0.085707262741	0.331116777055	14.3848653558	74.1483022679	60.0736236198
26	1.10275937559	-0.509822765042	0.298248150403	1.27736540306	0.0264447477774	1.0523998373	-0.0737311976877	-0.0145631383237	0.160086142759	-0.0353633939493	0.0553405019048	-0.0951805399648	-0.0327838570246	0.0510116110101	0.0154529405745	0.180236318795	0.0151656973959	-0.0154996009775	0.179118557109	-0.0272385290574	0.208104873314	18.9345461608	61.0244790668	50.505311194
27	0.914411167293	0.0398601449159	-0.311514455242	1.44646142591	-0.164123879456	0.417609297975	-0.0112508586788	-0.0748018980973	-0.211504027052	0.0786979827797	0.0872009849353	0.193242798284	0.0976315670055	0.0466520816444	-0.0592673161263	0.213872706971	0.0318632064279	-0.0325635056387	0.188738831311	0.00193392357034	0.261480462479	8.55954796435	32.8374916223	50.7839664219
28	1.21651448152	-0.552628205654	0.259154721561	0.980733218765	-0.153035594163	0.585707326447	0.0443525248411	0.0114440330891	-0.0189733450854	0.0136343342241	0.0157607532725	-0.0259034414699	0.0422614478826	0.0902456352787	-0.0503517687939	0.184769026692	0.0259454123871	-0.0169907796487	0.194999658731	-0.0343868761125	0.168894029769	22.9847765962	48.2594395642	48.8821970292
29	2.60835282871	-0.00889005953084	0.777271794742	1.18067833315	0.196018532593	0.885811236699	0.068682611754	0.146158235748	-0.121368469508	0.00795223925854	0.0241413647918	-0.041244602057	0.14423328796	0.107115226817	-0.117001777002	0.256897857657	0.0645380227337	-0.0279275414034	0.196361245227	-0.026408554968	0.213987302054	21.5828958685	30.9724057837	48.4561502096
30	1.48410534247	-0.108880062673	0.450064863987	1.91922318858	-0.142393283489	1.02273347881	-0.0888297853896	-0.155425335796	0.0600296279251	0.327604855219	0.122221999246	-0.309505564036	0.045162584601	0.134995833249	-0.0227576097185	0.251033476272	0.0568906242323	-0.071374472748	0.277450962031	-0.0829310580661	0.22411021943	33.5290696279	48.8892554049	62.6456003646

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 26 through 40 )	A	A	26 - 40	1 - 15
2	2	chain 'A' and (resid 41 through 84 )	A	A	41 - 84	16 - 59
3	3	chain 'A' and (resid 85 through 145 )	A	A	85 - 145	60 - 120
4	4	chain 'A' and (resid 146 through 170 )	A	A	146 - 170	121 - 145
5	5	chain 'A' and (resid 171 through 201 )	A	A	171 - 201	146 - 176
6	6	chain 'A' and (resid 202 through 218 )	A	A	202 - 218	177 - 193
7	7	chain 'A' and (resid 219 through 230 )	A	A	219 - 230	194 - 205
8	8	chain 'A' and (resid 231 through 261 )	A	A	231 - 261	206 - 236
9	9	chain 'A' and (resid 262 through 288 )	A	A	262 - 288	237 - 263
10	10	chain 'B' and (resid 26 through 120 )	B	B	26 - 120	1 - 95
11	11	chain 'B' and (resid 121 through 201 )	B	B	121 - 201	96 - 176
12	12	chain 'B' and (resid 202 through 230 )	B	B	202 - 230	177 - 205
13	13	chain 'B' and (resid 231 through 286 )	B	B	231 - 286	206 - 261
14	14	chain 'C' and (resid 26 through 40 )	C	C	26 - 40	1 - 15
15	15	chain 'C' and (resid 41 through 63 )	C	C	41 - 63	16 - 38
16	16	chain 'C' and (resid 64 through 84 )	C	C	64 - 84	39 - 59
17	17	chain 'C' and (resid 85 through 120 )	C	C	85 - 120	60 - 95
18	18	chain 'C' and (resid 121 through 145 )	C	C	121 - 145	96 - 120
19	19	chain 'C' and (resid 146 through 170 )	C	C	146 - 170	121 - 145
20	20	chain 'C' and (resid 171 through 201 )	C	C	171 - 201	146 - 176
21	21	chain 'C' and (resid 202 through 218 )	C	C	202 - 218	177 - 193
22	22	chain 'C' and (resid 219 through 230 )	C	C	219 - 230	194 - 205
23	23	chain 'C' and (resid 231 through 261 )	C	C	231 - 261	206 - 236
24	24	chain 'C' and (resid 262 through 286 )	C	C	262 - 286	237 - 261
25	25	chain 'D' and (resid 19 through 40 )	D	D	19 - 40	1 - 22
26	26	chain 'D' and (resid 41 through 84 )	D	D	41 - 84	23 - 66
27	27	chain 'D' and (resid 85 through 120 )	D	D	85 - 120	67 - 102
28	28	chain 'D' and (resid 121 through 201 )	D	D	121 - 201	103 - 183
29	29	chain 'D' and (resid 202 through 230 )	D	D	202 - 230	184 - 212
30	30	chain 'D' and (resid 231 through 290 )	D	D	231 - 290	213 - 272

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