PDB-9oq8: Crystal structure of selenomethionine-substituted cyclodehydratas...

ID or keywords:

Entry

Database: PDB / ID: 9oq8

Title

Crystal structure of selenomethionine-substituted cyclodehydratase RohQ

Components

RohQ

Keywords

BIOSYNTHETIC PROTEIN / Azomycin biosynthetic protein / DUF6190 / Cyclodehydratase / De novo emerged enzyme

Function / homology

IMIDAZOLE

Function and homology information

Biological species

Pseudomonas brassicacearum (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.38 Å

Authors

Wei, Z.-W. / Daniel-Ivad, P. / Ryan, K.S.

Funding support

Canada, 1items

Citation

Journal: J.Am.Chem.Soc. / Year: 2025
Title: Structure and Mechanism of the Azomycin Biosynthetic Enzyme RohQ That Catalyzes a Spontaneous Cyclodehydration.
Authors: Wei, Z.W. / Daniel-Ivad, P. / Zhang, L. / Ryan, K.S.

History

Deposition	May 20, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 23, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9oq8.cif.gz	382.2 KB	Display	PDBx/mmCIF format
PDB format	pdb9oq8.ent.gz	279.1 KB	Display	PDB format
PDBx/mmJSON format	9oq8.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9oq8_validation.pdf.gz	1.2 MB	Display	wwPDB validaton report
Full document	9oq8_full_validation.pdf.gz	1.2 MB	Display
Data in XML	9oq8_validation.xml.gz	33.8 KB	Display
Data in CIF	9oq8_validation.cif.gz	42.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oq/9oq8 ftp://data.pdbj.org/pub/pdb/validation_reports/oq/9oq8	HTTPS FTP

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Related structure data

Related structure data	9c5wC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#134 - Feb 2011 Integrin similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #194 - Feb 2016 Designer Insulins similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (1) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (1)

Deposited unit

A: RohQ

B: RohQ

E: RohQ

C: RohQ

D: RohQ

hetero molecules

112 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: RohQ

hetero molecules

A: RohQ

hetero molecules

defined by author&software
Evidence: gel filtration
45 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: RohQ

C: RohQ

hetero molecules

defined by author&software
Evidence: gel filtration
44.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: RohQ

D: RohQ

hetero molecules

defined by author&software
Evidence: gel filtration
44.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	75.299, 75.299, 333.701
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	92
Space group name H-M	P4₁2₁2
Space group name Hall	P4abw2nw
Symmetry operation	#1: x,y,z #2: -y+1/2,x+1/2,z+1/4 #3: y+1/2,-x+1/2,z+3/4 #4: x+1/2,-y+1/2,-z+3/4 #5: -x+1/2,y+1/2,-z+1/4 #6: -x,-y,z+1/2 #7: y,x,-z #8: -y,-x,-z+1/2

Components on special symmetry positions

ID	Model	Components
1	1	A-319- HOH

#1: Protein	RohQ Mass: 22427.096 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Details: selenomethionine-substitutued / Source: (gene. exp.) Pseudomonas brassicacearum (bacteria) / Strain: DF41 / Production host: Escherichia coli BL21(DE3) (bacteria)
#2: Chemical	ChemComp-IMD / IMIDAZOLE Mass: 69.085 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Formula: C₃H₅N₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 66 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	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: 2.12 Å³/Da / Density % sol: 41.93 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 4.6 / Details: 0.1 M NaOAc:HCl (pH 4.6), 2.25 M sodium formate / Temp details: ambient

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 0.97907 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 30, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97907 Å / Relative weight: 1
Reflection	Resolution: 2.38→44.88 Å / Num. obs: 62573 / % possible obs: 100 % / Redundancy: 26 % / B_iso Wilson estimate: 58.82 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.236 / R_pim(I) all: 0.065 / R_rim(I) all: 0.245 / Net I/σ(I): 6.2
Reflection shell	Resolution: 2.38→2.42 Å / Redundancy: 23.5 % / R_merge(I) obs: 3.794 / Mean I/σ(I) obs: 0.2 / Num. unique obs: 1949 / CC_1/2: 0.324 / R_pim(I) all: 1.118 / R_rim(I) all: 3.958 / % possible all: 99.3

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Processing

Software

Name	Version	Classification
PHENIX	1.19_4092	refinement
xia2		data reduction
Coot		model building
AutoSol		phasing
DIALS		data scaling
Blu-Ice		data collection

Refinement

Method to determine structure:

SAD / Resolution: 2.38→44.74 Å / SU ML: 0.4272 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 32.8367
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2647	3148	5.03 %
R_work	0.2223	59425	-
obs	0.2244	62573	85.14 %

Solvent computation

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

Displacement parameters

B_iso mean: 75.87 Å²

Refinement step

Cycle: LAST / Resolution: 2.38→44.74 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6255	0	15	66	6336

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0015	6452
X-RAY DIFFRACTION	f_angle_d	0.37	8740
X-RAY DIFFRACTION	f_chiral_restr	0.0356	970
X-RAY DIFFRACTION	f_plane_restr	0.0044	1124
X-RAY DIFFRACTION	f_dihedral_angle_d	11.3427	2273

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 (%)
2.38-2.42	0.4902	11	0.4595	298	X-RAY DIFFRACTION	9.23
2.42-2.46	0.5584	25	0.4949	460	X-RAY DIFFRACTION	14.8
2.46-2.5	0.5018	37	0.444	684	X-RAY DIFFRACTION	21.52
2.5-2.54	0.4024	94	0.3822	1528	X-RAY DIFFRACTION	48.84
2.54-2.59	0.3634	145	0.3698	2685	X-RAY DIFFRACTION	83.04
2.59-2.65	0.3716	174	0.3752	2982	X-RAY DIFFRACTION	96.45
2.65-2.7	0.3634	149	0.3473	3198	X-RAY DIFFRACTION	100
2.7-2.77	0.3809	147	0.3424	3192	X-RAY DIFFRACTION	99.97
2.77-2.84	0.3814	180	0.3382	3149	X-RAY DIFFRACTION	100
2.84-2.91	0.373	188	0.3152	3167	X-RAY DIFFRACTION	99.97
2.91-3	0.3627	164	0.2967	3192	X-RAY DIFFRACTION	100
3-3.1	0.3261	168	0.2951	3147	X-RAY DIFFRACTION	100
3.1-3.21	0.3079	152	0.2597	3193	X-RAY DIFFRACTION	100
3.21-3.33	0.2858	161	0.237	3186	X-RAY DIFFRACTION	100
3.33-3.49	0.25	171	0.2063	3169	X-RAY DIFFRACTION	100
3.49-3.67	0.2295	167	0.1924	3184	X-RAY DIFFRACTION	100
3.67-3.9	0.2139	192	0.1868	3130	X-RAY DIFFRACTION	100
3.9-4.2	0.2151	163	0.1722	3201	X-RAY DIFFRACTION	100
4.2-4.62	0.1976	170	0.1587	3162	X-RAY DIFFRACTION	100
4.62-5.29	0.2173	184	0.1727	3153	X-RAY DIFFRACTION	100
5.29-6.66	0.2474	178	0.2186	3149	X-RAY DIFFRACTION	99.76
6.66-44.74	0.2877	128	0.2007	3216	X-RAY DIFFRACTION	99.91

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	1.15859928695	0.440540997337	-0.593669708489	2.78796220154	1.25717436368	3.82261688745	0.0837838624095	0.41693711261	0.0577984427092	-0.168775666283	0.356017564792	-0.181443282255	-0.188883180566	0.0711421922508	-0.408710775756	0.35405982547	0.0415841215845	0.081654030729	0.5027357852	-0.116098694218	0.384795859109	34.7797141108	30.5478798397	-9.40458260598
2	8.63680827566	1.53221955829	2.03980845128	1.42199062285	0.716651200241	8.16022461598	0.0735668814199	-0.411278222757	-0.387765408731	0.440264573219	-0.301392353855	0.254013487606	1.20040096291	-0.618692283527	0.200075256659	0.560965455342	-0.120136129777	0.051243644994	0.581812311313	-0.150771764394	0.469079603679	19.2318371231	16.6818194437	-6.88369841632
3	2.93961652474	2.20610524259	0.790960873635	2.95649227598	0.908200827569	2.28803586107	-0.162174566985	0.389385784889	-0.0425884299923	0.0421635691876	0.589496998892	-0.243253060594	0.0397367556095	0.210480632188	-0.395897996613	0.465909633084	0.0378061263036	0.121733184943	0.681112791266	-0.237894008891	0.488620808575	36.5059365565	24.8175773934	-13.7491236552
4	6.42062907562	-0.101451259184	-1.14240171145	2.12829238689	0.564309220585	6.15194637758	-0.490120400762	-0.162400281362	0.464165836356	-0.114347356811	0.207338205279	-0.183947366256	0.378491391045	-0.0714564841218	0.14824939312	0.439270077171	-0.0625914112067	-0.0524815953443	0.632343264338	-0.0926436045621	0.4410284766	38.3567150857	13.3772856131	-43.0887073542
5	4.40591716099	0.280107850608	-0.759874809897	5.04970836031	0.642878945391	3.42521498212	0.00495994859453	-0.871520691976	0.129025898921	0.0427083805971	-0.256939363005	0.242332859863	0.273491591973	-0.395066757742	0.164390146787	0.389869026247	0.0326615747031	-0.018411561456	0.784961626435	-0.0556665606908	0.331516773912	39.223175764	9.747041565	-38.6832978447
6	3.02431518805	-0.574419047834	1.11150945033	2.04072533794	0.971198268919	2.4843087352	0.119058566872	0.782036442009	-0.0454432861594	-0.143738068232	-0.0320081854253	-0.214364671852	0.580850638494	0.120548885713	-0.0932653581161	0.323943020237	-0.0911492327513	0.00580016081589	0.735158490246	-0.142749297018	0.52773961638	44.4255833451	10.2279347372	-53.5945365616
7	2.30333076001	-1.8662627694	3.74321394202	6.37024276631	-0.879558153564	7.24912807855	0.896809825331	0.821842449855	-1.10802589122	-0.257843007285	-0.32375450897	0.335535613693	1.43316284536	-0.423162140646	-0.45792790232	0.633307959305	-0.0907779999405	-0.0447274348623	0.689543784302	0.0736986306198	0.540214039554	32.2150925223	2.01431545328	-46.6248428901
8	2.08089205035	0.0385787589618	0.610503787692	2.65816918434	-4.39918194419	7.54328187562	0.076842771725	0.199513091037	1.07615661375	0.590439018773	-0.566676574149	0.0492960606766	-1.12002390017	-0.798844996557	-0.0295410348369	0.222860858269	0.0706203472107	0.190192372378	1.26786445874	-0.277691370509	0.321642703824	16.7810807405	15.5145729522	-50.2121097675
9	4.38381851222	2.86480711865	-4.25586700739	3.24934530041	-1.79672982744	7.95511688844	-0.054068700116	-0.676428754629	-0.712669141448	0.592036511329	-0.566144124297	-0.219198024909	-0.130054439111	0.122033053478	0.637542733949	0.282476125064	0.00268426080318	-0.0609147291581	0.725697954585	-0.181459382035	0.415406633833	22.2345231413	12.6592003908	-46.9723367677
10	7.50848267022	-0.134198301069	-4.40858422322	5.03141236624	-1.9622886521	6.48358046516	0.270176998816	-0.50100166743	0.783784199934	1.00635541781	0.114490299353	0.28569154492	-0.986174479126	-0.451908902039	-0.250278145414	0.423042127233	0.0744593551753	0.043391902445	0.550329012991	-0.124852022046	0.365594931871	26.6077372259	17.5133107593	-39.2410903679
11	3.31602524936	-2.05158343307	-2.25711889652	4.70583541403	2.75688537531	5.00219078017	0.55849185755	-2.44849675024	-0.203062072657	-0.229035382578	0.3918229715	-1.10729300538	-0.264086700362	1.36298431611	-0.870661574776	0.710973629717	0.0489592137264	-0.217083077559	1.18984012998	-0.136749040513	0.683009237634	40.6200076361	11.0890576796	-33.7745720803
12	9.45664303654	2.07717682256	-0.908042224747	2.12423729438	0.618297348345	2.20577243854	0.450113442105	0.286923879778	-1.43663447946	-0.87886465339	-0.965126013127	-0.355964452485	0.500362159238	1.59522799779	0.425291002212	0.551775258244	-0.00798549954525	0.0481843465326	0.986884627986	-0.0984332737343	0.68592130489	53.3339973648	6.59823738109	-42.557894201
13	2.0082534502	1.63022390586	-1.91895150141	3.36780299825	-2.446403961	3.90292785049	-0.668954680226	0.11254473229	0.533991850839	0.26141559183	0.936769671812	0.480802941778	-1.39696185466	0.506066306068	-0.0738561457834	0.556746041929	-0.145990958021	-0.048352124231	0.488853673147	-0.188322055757	0.730065121652	44.3495508945	20.3816614063	-50.37710472
14	5.40184987145	-0.160189548988	-0.295934457431	1.37080494451	0.345239328307	2.54990840646	0.0607085815642	-1.14396638791	1.23904767984	-0.392134965722	-0.287503246145	-0.114772868342	0.276619144849	0.324073593795	0.232454570547	0.716528902328	0.0319275179602	0.0105781492409	0.665947599391	-0.309061420413	0.844954415821	49.1656800182	51.8690672269	-40.62073543
15	6.31800143323	2.69088869405	-0.79992864695	2.69373296984	-0.83790873755	6.70245058259	0.396023506771	-0.861196138817	-1.56357870678	1.50116165452	-0.926607787913	1.3060428878	0.60053136964	-0.62523957908	0.544838441521	0.896445014061	0.109026791362	-0.101939556853	0.957947145481	-0.11874027387	0.627093539765	43.703085232	41.0423827564	-40.8987863879
16	3.49474098679	-0.609493148908	0.328605975368	1.80372912704	0.490930137836	2.05912244355	-0.336092087634	-0.0563901214323	1.07924287508	-0.101065353366	0.204406891465	-0.278015769795	0.0806799835746	0.241363204525	0.190940011395	0.656314728148	0.123485816897	-0.0202602539344	0.537706781141	-0.148631050269	0.717066052505	53.6001272376	47.5207807728	-53.1041357038
17	2.40677535109	0.238576641266	3.98679775544	5.75174649211	-0.239399259782	6.62548803654	0.0752235697104	-0.601821460385	-1.56610199024	0.434497431229	0.315492094931	0.12338854801	0.229458461591	-0.758587879008	-0.206180263651	0.706816614861	0.0695755911068	0.00897487830269	0.736828060263	-0.0479250693809	0.860873334674	41.0214093364	39.1902705911	-46.758995971
18	8.64111911076	3.28774777772	-3.24935183395	1.42090236521	-0.95538657705	2.56170283595	0.431759573763	-0.929258742138	0.241553195139	-0.179763467007	-0.536646484204	0.805615023347	-0.59486294931	-1.10801837166	-0.0126155139419	0.511885058253	-0.0145457412566	-0.0865963327681	1.2932584819	-0.305451079674	1.15992424039	25.2592354904	51.919316805	-51.2373961669
19	2.35178605763	-1.62192597928	1.07776345258	3.52884514457	-1.0177785969	3.34973341145	0.221328949685	-0.243983002185	0.323898738329	0.667811163371	-0.225227500928	0.424479569484	0.120533481135	-0.400445627908	-0.0241647211264	0.388562050837	0.130898611348	0.0423468136614	0.694255488037	-0.174963763272	0.86055161673	33.5744896584	52.5895462076	-43.2943381252
20	9.12699001793	-2.18288878158	-0.736848805475	1.27427705726	-1.25163797558	3.73922788981	-0.763589737684	-1.12743267677	1.3621502304	0.771780091652	0.441528442904	-0.217627517486	0.580835896039	0.285208668629	0.31689126958	0.89653093685	0.112007276731	0.0845337592883	1.05574410288	-0.177517737735	0.852764670138	44.7267052355	49.3331564204	-34.0861157895
21	3.59449523953	-2.33674075735	0.0797968021271	4.6222494567	2.67683352551	7.16138088572	-1.12005147336	-0.219182845041	0.182137183882	1.47394126303	0.710278876795	0.145939122998	0.57135605869	1.03974429	0.364288490861	0.751075295753	0.423971100283	-0.115816047625	1.30974881925	-0.350199281872	0.933186633401	61.8620880447	45.0113307791	-41.6965401673
22	8.14174458137	-0.46751589025	1.76555111327	3.41736988703	-0.636962236173	6.48766802667	-0.395066238033	0.230388976094	1.48081414086	0.626924504296	0.816213798511	0.237058222655	-1.49980066083	0.00394594187827	-0.312948406293	0.800214676647	-0.0241482713763	0.00316672317503	0.448360682927	-0.0385025234506	1.06134192722	53.17339092	57.5977122015	-49.9995866991
23	5.86188136439	-1.19487442989	-0.487968626076	5.47229008905	1.39005774918	3.03353154906	-0.104244029503	0.287356627451	-0.78422034284	0.0209567780061	0.153138804274	-0.0844684510414	-0.164235933246	0.322130859439	-0.0410490325842	0.347960826527	-0.145099692629	0.0582427406292	0.870477674765	-0.167853662287	0.516923337642	35.3112433446	1.33971723999	-68.7592029352
24	3.11555839807	-0.450678984153	-0.892304005502	9.22366653857	3.44911724192	4.74111855907	0.257916739005	1.33256654425	-0.0224423748175	-1.51185747944	-0.42442269542	-0.164448778596	-0.56668920873	-0.569606479461	0.25934865449	0.344954530685	-0.0780379040362	-0.0106863328934	1.09702968159	-0.225768260888	0.542884767077	37.3783492416	5.41972114047	-73.498079727
25	2.97601011127	-0.111454535001	-0.0426580349294	3.60665715263	-0.270155580923	2.04172559648	-0.0529627006019	0.796743388509	-0.982715052634	0.286269176206	0.00566754376712	-0.275515148268	0.161038056948	0.397474405756	0.0785510801338	0.454423612547	-0.101037946218	-0.0531779022144	0.792181689412	-0.209880566915	0.622907259517	42.271227526	2.04426773797	-58.577759944
26	3.60841805158	-2.67887186842	-3.24655488261	7.31962950237	-0.0587002588575	7.44955841647	0.278544444619	0.0725736213786	0.634427070292	-0.883720688232	-0.250572115923	-0.663520490909	-1.56326489746	0.488932597133	0.100248789572	0.683554039019	-0.100827645571	-0.0521044978604	0.824119719386	-0.142581972314	0.506101131494	34.9067163509	15.264527507	-65.2312895723
27	4.30005790546	5.586236285	1.16570679162	1.99956234205	-2.65160132672	4.86557122158	0.621013653294	-0.122533242373	-1.03736244165	0.86061353821	-0.629062346449	-1.31796315771	0.171016632219	0.409351016864	0.141184141252	0.493325841671	0.310866461923	-0.223865802707	1.31279664063	-0.206708727618	0.516092631361	15.8799154314	15.0974480566	-60.7292158119
28	2.23710324263	0.954188781121	-0.100968984262	0.402840642379	-0.0400457915497	0.00650294811453	0.689157886133	-0.334277477886	-2.06668983283	-0.494043369452	-0.291286236341	4.93996976603	1.29364006847	-1.40825959325	-0.371991784592	0.86662426906	-0.281643339713	-0.0866684286313	0.838003278257	-0.100534015697	1.74009595054	14.4216451518	2.47019550539	-61.0076363869
29	3.00833630755	-0.413617143376	1.96327572033	1.46796227103	-0.0600640510524	4.38591613387	-0.198520307721	-0.801924518074	0.323937009178	0.0844510705328	-0.368533260752	0.498618072952	-0.580698705054	-1.3658575638	0.51531258534	0.188420985522	0.00840008714066	-0.282457352253	1.14609910892	-0.302688879818	0.459854179998	21.3359847867	10.4267461264	-64.4729545833
30	3.32615444819	-0.737354647419	-0.427037050045	3.39355259506	1.75131737664	4.57600169381	-0.0974767158423	1.12994239824	-0.55434689628	-0.224424306694	-0.0708653901992	0.225210752122	-0.191116292661	0.0464280681441	0.151129747205	0.606962221776	-0.0212043461221	-0.0410463706241	1.03279201535	-0.281984277271	0.469590790716	27.1755365781	3.89994601049	-74.1345737174
31	9.77156316568	0.0615224839185	4.39484706639	2.00451610631	7.17078523672	7.0179627752	-0.967437327544	1.6484122149	-1.44092187346	-1.54781085979	1.51956849484	-0.694460018905	-0.999817937919	2.44539440353	-0.553069206539	0.474242940517	-0.276124438566	-0.0312666782414	1.58303328727	-0.3324157374	0.858833512925	51.417380323	1.22559080191	-70.0508470284
32	3.7986383071	-0.937515709901	4.46317245914	7.98353000947	0.108791092183	5.44941639823	1.00769765731	0.641787227209	-0.876858118246	0.119005521407	-0.226361878483	-0.487138615308	0.915006817011	-0.663894726601	-0.808944150248	0.49776487089	-0.168593566886	-0.0119642352373	0.837531700834	-0.214141524859	0.784196934831	37.5370119783	-6.37025236498	-61.4317343614
33	5.35207102716	-2.67327268191	0.148014414359	2.96701953909	-0.578276647746	2.74463148074	0.16282842138	1.15095483765	-0.403955223881	-0.298624869839	-0.563971644792	0.115185820356	-0.165899827386	0.381847274094	0.374555648119	0.785313715715	0.046827696009	-0.123667629114	0.9046877924	-0.183298737308	0.506953169363	47.0601661923	36.7415705737	-70.8446889706
34	5.54188891165	1.02015226023	-2.13364824121	6.52630989384	-1.29544382279	2.13965895596	0.0332277747538	1.36067352719	1.65935195804	-1.5607294569	0.258330363488	0.281476198734	-1.12037026197	-0.176778082515	-0.109602385136	1.08014227245	-0.0753802115983	-0.108309384447	1.08327535772	0.193795952539	0.825063016212	46.8510313828	49.0810389133	-71.3169623275
35	3.23798926558	0.893231710921	-1.38783851143	1.82974528465	1.37929389593	2.87999603535	-0.0666201542851	0.624416840188	0.185112204531	-0.286115518787	-0.0530054963249	-0.0975436450162	-0.275662322725	-0.0844932207542	0.0509106934201	0.669943013792	0.0209395318734	-0.0891520304731	0.664461947729	-0.0828411357746	0.646706372308	50.0186932491	42.5454051332	-59.8965678086
36	0.00898450802906	0.061059421433	0.0510792027349	0.556137568069	1.27708662532	4.4134285304	0.229663479169	-0.387304823691	-0.657802588027	-0.381516869659	-0.601516984382	0.0235148800389	0.0324821316971	-2.09719177535	0.0796802096489	0.415570677142	0.452156708996	-0.359293186042	1.18905955843	-0.178526255292	0.98856774281	25.3510590596	48.0267450536	-62.033267964
37	1.9786441508	0.299482140054	-0.713156994385	4.04840371364	1.17988756661	4.72407511212	0.389424935783	1.16512892097	-0.0197611463298	-1.03665375862	-0.252338643279	0.305607764101	0.0816106284614	-1.27558100513	-0.13051773621	0.762766659133	0.0971348147739	-0.227578185286	1.34392666957	-0.288503303653	0.866123744733	30.9046822475	46.3595204962	-64.7224071347
38	8.77365908102	0.607851137682	-1.07566660692	7.33890759089	-1.45525135812	4.8803803773	-0.213450339278	1.75458426022	-0.564859005804	-0.901618656044	0.435726413186	0.604202453438	-0.297384786442	-0.841294338789	-0.0995217363914	0.709943525527	0.213315912473	-0.252446449979	1.06547189735	-0.183739351377	0.806259394679	33.9793966429	40.6874019154	-71.9156107054
39	0.334124784825	-0.410177873705	-0.865709964647	5.38283204993	-0.55455235809	2.66051878412	-0.122661729512	0.899950101925	0.315440239317	-1.0235942296	-0.0456657528389	-0.53953766442	-0.435089490729	-0.939921492276	0.164092933839	0.929579193677	0.154756442934	-0.131108333442	1.08839108517	0.00236960475414	0.746791246947	44.6816453195	41.2984407524	-78.0066259613
40	8.58432747426	5.15087479153	-2.045820897	4.00658661713	-0.966845724043	0.573040969875	-1.20620263942	0.589861044286	1.36532575054	-0.54404177856	0.392858209738	0.137057026935	0.602377368582	-0.365767114093	0.807546721777	0.74251353101	-0.0401355555742	-0.0558098557775	1.26349435169	-0.0165677551138	0.788282546011	61.7221080728	38.2419412987	-69.0702730975
41	3.00110623957	-0.262090308525	2.72402293327	2.20302299258	-1.21955852544	8.75186828397	0.421667584614	1.45634314208	-1.22493195756	-0.35768908404	0.0152729958083	0.691959358807	2.01129387501	-0.338307189871	-0.383990738185	0.765795550187	0.0800005698963	-0.107549479231	0.631107445454	-0.136564979135	0.65325274508	48.785698365	30.5755797227	-62.0834844849

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 4 through 84 )	A	A	4 - 84	1 - 81
2	2	chain 'A' and (resid 85 through 114 )	A	A	85 - 114	82 - 108
3	3	chain 'A' and (resid 115 through 172 )	A	A	115 - 172	109 - 163
4	4	chain 'B' and (resid 4 through 21 )	B	D	4 - 21	1 - 18
5	5	chain 'B' and (resid 22 through 43 )	B	D	22 - 43	19 - 40
6	6	chain 'B' and (resid 44 through 74 )	B	D	44 - 74	41 - 71
7	7	chain 'B' and (resid 75 through 84 )	B	D	75 - 84	72 - 81
8	8	chain 'B' and (resid 85 through 101 )	B	D	85 - 101	82 - 96
9	9	chain 'B' and (resid 102 through 114 )	B	D	102 - 114	97 - 109
10	10	chain 'B' and (resid 115 through 134 )	B	D	115 - 134	110 - 129
11	11	chain 'B' and (resid 135 through 148 )	B	D	135 - 148	130 - 140
12	12	chain 'B' and (resid 149 through 157 )	B	D	149 - 157	141 - 149
13	13	chain 'B' and (resid 158 through 171 )	B	D	158 - 171	150 - 163
14	14	chain 'E' and (resid 6 through 34 )	E	F	6 - 34	1 - 29
15	15	chain 'E' and (resid 35 through 43 )	E	F	35 - 43	30 - 38
16	16	chain 'E' and (resid 44 through 74 )	E	F	44 - 74	39 - 69
17	17	chain 'E' and (resid 75 through 84 )	E	F	75 - 84	70 - 79
18	18	chain 'E' and (resid 85 through 101 )	E	F	85 - 101	80 - 93
19	19	chain 'E' and (resid 102 through 132 )	E	F	102 - 132	94 - 124
20	20	chain 'E' and (resid 133 through 148 )	E	F	133 - 148	125 - 137
21	21	chain 'E' and (resid 149 through 157 )	E	F	149 - 157	138 - 146
22	22	chain 'E' and (resid 158 through 171 )	E	F	158 - 171	147 - 160
23	23	chain 'C' and (resid 5 through 21 )	C	I	5 - 21	1 - 17
24	24	chain 'C' and (resid 22 through 43 )	C	I	22 - 43	18 - 39
25	25	chain 'C' and (resid 44 through 74 )	C	I	44 - 74	40 - 70
26	26	chain 'C' and (resid 75 through 84 )	C	I	75 - 84	71 - 80
27	27	chain 'C' and (resid 85 through 93 )	C	I	85 - 93	81 - 89
28	28	chain 'C' and (resid 94 through 101 )	C	I	94 - 101	90 - 97
29	29	chain 'C' and (resid 102 through 114 )	C	I	102 - 114	98 - 110
30	30	chain 'C' and (resid 115 through 148 )	C	I	115 - 148	111 - 140
31	31	chain 'C' and (resid 149 through 157 )	C	I	149 - 157	141 - 149
32	32	chain 'C' and (resid 158 through 172 )	C	I	158 - 172	150 - 164
33	33	chain 'D' and (resid 6 through 34 )	D	L	6 - 34	1 - 29
34	34	chain 'D' and (resid 35 through 43 )	D	L	35 - 43	30 - 38
35	35	chain 'D' and (resid 44 through 84 )	D	L	44 - 84	39 - 79
36	36	chain 'D' and (resid 85 through 101 )	D	L	85 - 101	80 - 92
37	37	chain 'D' and (resid 102 through 113 )	D	L	102 - 113	93 - 104
38	38	chain 'D' and (resid 114 through 131 )	D	L	114 - 131	105 - 122
39	39	chain 'D' and (resid 132 through 148 )	D	L	132 - 148	123 - 136
40	40	chain 'D' and (resid 149 through 157 )	D	L	149 - 157	137 - 145
41	41	chain 'D' and (resid 158 through 171 )	D	L	158 - 171	146 - 159

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