PDB-9c5w: Crystal structure of cyclodehydratase RohQ in complex with imidazole

ID or keywords:

Entry

Database: PDB / ID: 9c5w

Title

Crystal structure of cyclodehydratase RohQ in complex with imidazole

Components

Cyclodehydratase 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 /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Wei, Z.-W. / 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	Jun 6, 2024	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	9c5w.cif.gz	416.2 KB	Display	PDBx/mmCIF format
PDB format	pdb9c5w.ent.gz	283.2 KB	Display	PDB format
PDBx/mmJSON format	9c5w.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9c5w_validation.pdf.gz	1.4 MB	Display	wwPDB validaton report
Full document	9c5w_full_validation.pdf.gz	1.4 MB	Display
Data in XML	9c5w_validation.xml.gz	39.6 KB	Display
Data in CIF	9c5w_validation.cif.gz	52.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c5/9c5w ftp://data.pdbj.org/pub/pdb/validation_reports/c5/9c5w	HTTPS FTP

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Related structure data

Related structure data	9oq8C 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

E: Cyclodehydratase RohQ

A: Cyclodehydratase RohQ

B: Cyclodehydratase RohQ

C: Cyclodehydratase RohQ

D: Cyclodehydratase RohQ

hetero molecules

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

1

E: Cyclodehydratase RohQ

B: Cyclodehydratase RohQ

hetero molecules

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

2

A: Cyclodehydratase RohQ

C: Cyclodehydratase RohQ

hetero molecules

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

3

D: Cyclodehydratase RohQ

hetero molecules

D: Cyclodehydratase RohQ

hetero molecules

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

Unit cell

Length a, b, c (Å)	75.427, 75.427, 331.203
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	D-201- IMD
2	1	D-385- HOH

#1: Protein	Cyclodehydratase RohQ Mass: 19786.773 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source 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: obtained synthetically / Formula: C₃H₅N₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 403 / 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: 2.38 Å³/Da / Density % sol: 48.34 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop Details: 0.1 M NaOAc:HCl (pH 4.6), 1.5 M sodium formate, 15% (w/v) PEG3350

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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: 0.97946 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: 0.97946 Å / Relative weight: 1
Reflection	Resolution: 2.1→38.36 Å / Num. obs: 57316 / % possible obs: 100 % / Redundancy: 26.1 % / B_iso Wilson estimate: 35.84 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.159 / R_pim(I) all: 0.044 / R_rim(I) all: 0.165 / Net I/σ(I): 13.1
Reflection shell	Resolution: 2.1→2.16 Å / Redundancy: 25.9 % / R_merge(I) obs: 1.188 / Mean I/σ(I) obs: 3.1 / Num. unique obs: 4364 / CC_1/2: 0.846 / R_pim(I) all: 0.332 / R_rim(I) all: 1.234 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1-4487	refinement
Blu-Ice		data collection
iMOSFLM		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.1→38.36 Å / SU ML: 0.2193 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.5571
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2073	2000	3.5 %
R_work	0.1725	55177	-
obs	0.1737	57177	99.92 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 43.68 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→38.36 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6501	0	15	403	6919

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	6674
X-RAY DIFFRACTION	f_angle_d	0.8202	9024
X-RAY DIFFRACTION	f_chiral_restr	0.0481	988
X-RAY DIFFRACTION	f_plane_restr	0.0073	1163
X-RAY DIFFRACTION	f_dihedral_angle_d	5.0208	881

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 (%)
2.1-2.15	0.2692	139	0.2103	3847	X-RAY DIFFRACTION	99.55
2.15-2.21	0.2313	140	0.2011	3857	X-RAY DIFFRACTION	100
2.21-2.28	0.2749	140	0.193	3867	X-RAY DIFFRACTION	100
2.28-2.35	0.2863	140	0.1893	3862	X-RAY DIFFRACTION	100
2.35-2.43	0.2555	141	0.1998	3896	X-RAY DIFFRACTION	99.78
2.43-2.53	0.262	140	0.1956	3869	X-RAY DIFFRACTION	100
2.53-2.65	0.2428	141	0.1976	3869	X-RAY DIFFRACTION	100
2.65-2.79	0.2391	143	0.1941	3929	X-RAY DIFFRACTION	100
2.79-2.96	0.2447	141	0.1962	3933	X-RAY DIFFRACTION	100
2.96-3.19	0.2107	143	0.1939	3928	X-RAY DIFFRACTION	100
3.19-3.51	0.1742	143	0.1679	3948	X-RAY DIFFRACTION	99.8
3.51-4.02	0.1775	146	0.1516	4003	X-RAY DIFFRACTION	100
4.02-5.06	0.1791	147	0.1306	4071	X-RAY DIFFRACTION	100
5.06-38.36	0.19	156	0.1755	4298	X-RAY DIFFRACTION	99.8

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	3.830129641	-2.36465641898	-0.585832613047	8.05739368513	-1.27347706013	3.11987705782	-0.057068103042	-0.375513623121	-0.101494110063	0.164004790144	0.234367628739	0.166619390329	0.0920463214172	-0.024921765293	-0.0711430999503	0.385965427203	0.0344588961268	0.0629135617276	0.254741308345	-0.0346574526484	0.276907888257	26.810982942	-1.55037339694	41.288217733
2	8.25561849184	0.438010295984	0.358308395362	2.12529940303	-0.879966994946	3.73635812045	0.541643459691	-0.656142414391	0.348777388866	0.439478761276	-0.309281318436	0.0402003234175	0.208439996788	0.0738604757861	-0.266755521212	0.467198490152	-0.0213824255304	0.0451381536935	0.3282784117	-0.0489902482345	0.287015688178	27.3442470867	2.90707142927	46.1462310882
3	1.15185229335	0.19232354117	0.434952218843	2.90443804042	-2.80365347246	4.89722576289	-0.0174915057686	0.0903408682933	-0.0280226405741	0.0863532741544	-0.138326804359	0.00595846764949	-0.0617451422621	0.192930701902	0.116939495583	0.362072876998	0.0635620707372	0.0353152635398	0.276970269113	-0.00411128854179	0.310933605704	26.634703136	-1.67761466113	30.1716708719
4	1.58011065173	-0.735119342309	1.91353816412	1.70125057861	-1.83239602538	3.05596493412	0.236520005478	0.0869063662184	-0.00507136243165	-0.225525917496	-0.0845684451802	0.0854702121721	-0.0332223477223	0.131294072426	-0.121499353616	0.338420791574	0.0530742994424	0.0614227242636	0.294722777368	-0.029975432281	0.36766062186	28.9135919	9.92498399626	30.7686097646
5	0.602675905473	-0.94305312245	-1.34208654368	7.58663097159	-0.715898203833	3.99273433391	-0.154392143597	0.0654751884627	-0.464209552244	-0.544189313975	0.137318100233	0.213435254401	1.03369134043	-0.225212478785	-0.0522661672882	0.507710217098	-0.00315111009353	0.0172875427534	0.251273329866	0.0343896549913	0.256811677929	26.8157520733	-16.0280488578	34.5817699355
6	2.9383824692	-1.25942813029	0.735511159658	3.14422156315	-0.491462608629	3.26034726023	0.195591289873	-0.0986224929398	-0.220271804832	-0.0196317204324	-0.156571046305	0.0632173356434	0.505437806316	-0.00550386545806	-0.0253751607188	0.40127310362	-0.0158844397746	0.0478454608143	0.25231995103	0.00607579101845	0.24644366142	24.6959384298	-13.3422762726	39.3260882053
7	5.37155113871	3.46415307046	-0.225883609831	4.47399833547	-1.67962669139	2.73893685757	0.272393179845	-0.653421706259	0.54888280027	0.688309079141	-0.33658584316	0.850942947812	0.0286864698988	-0.403455306154	0.111069313562	0.444072786634	-0.033401352349	0.13870754925	0.346306943054	-0.0409474015127	0.384643140479	21.4522943576	-6.36284134462	46.3932386839
8	8.48583742666	-1.2818054247	5.13057287992	2.73417759308	-0.912776402484	7.71627327152	-0.502007431842	-0.394480776477	0.0321487018533	0.242414650259	0.356102915706	0.00969728010516	-1.1087823901	-0.239810222727	0.0363216723345	0.526283013152	0.0801894853044	0.0859501030584	0.290238992835	-0.0473490824662	0.444937961875	28.3693515396	14.9959688723	39.0148533716
9	7.65792035779	-1.74580332232	-1.14362725011	1.69564661457	3.03635762062	7.82525273995	0.21601387243	0.408114880134	-0.106555765761	0.699437671938	-0.604581655066	2.19646253208	0.391472408733	-1.5349701435	0.313099290343	0.456689057302	-0.0374631875032	0.0665065369845	0.591675093972	-0.0254856770023	0.553532347933	15.3633794669	2.75862073166	31.7345104816
10	7.2783941865	-0.48328044746	-1.72672859818	2.68838210354	1.2180085912	4.75077271278	-0.0673848495453	-0.537976480821	-0.399070328402	0.380307230453	0.331483613576	1.05210985097	0.112830901945	-0.192042709805	-0.210316878274	0.292701660546	-0.0218619792022	0.112383290484	0.291548261536	0.0319494287632	0.450993707001	-13.686537102	8.54896202037	40.0625858267
11	9.61628469595	-2.22564629147	0.43560435893	4.28488629283	-0.715143186986	4.03398160707	0.488097834249	-1.23251483408	-0.0289610410316	0.370586131476	-0.0364373475055	0.614393942627	0.0180848303744	-0.0602719735	-0.42786354513	0.439271661405	-0.0885524618026	0.150304872577	0.37399317691	-0.0412807907724	0.373155137069	-11.171846799	11.1206942094	46.9966268092
12	1.10632851297	-0.318616697332	0.128017281135	2.73199952438	-1.42913546031	4.80682612311	0.132807722551	0.217888761424	-0.138304012029	-0.0654722304268	-0.12466528418	0.306023493063	0.0968431326188	0.25167667104	-0.00549149188254	0.310489413791	-0.0254282179412	0.0665632895567	0.300606538781	-0.0422552712889	0.422382309804	-9.77034472509	7.23499358028	31.1382472052
13	2.54456231684	-2.22073709906	1.6257429726	2.61486859318	-1.41972476183	2.67691315975	0.202447252971	0.140081190227	0.437445705957	-0.0560593488185	-0.191227504699	0.0762946537417	-0.159265627246	0.122138027513	0.0232409026103	0.312573136213	-0.0364517809764	0.0948257779476	0.304916216056	-0.0284704729836	0.435929452259	-8.1880175242	18.9856664418	31.8784800426
14	3.77849964496	4.59580206349	2.39596616405	9.0474045569	5.62550632196	5.83906877307	0.176848616102	-0.20541797597	-0.537835599019	1.12088951729	-0.57318625431	-0.227763266527	0.804503084758	-0.165976027578	0.370623103903	0.395916388886	-0.0475483507191	0.12389350989	0.355938426895	0.0206480970712	0.478857029995	-2.2402170208	1.34974135057	35.6778810388
15	2.1410092018	1.31589545636	0.00435161167318	5.87461771828	0.17034597845	4.37607625985	-0.274539176424	0.165688578257	-0.743740354503	-0.183364423967	0.0581388738835	0.116205216702	0.756941363552	-0.256493666324	0.22605458102	0.441968187521	-0.0940088264849	0.171154510259	0.321939093806	-0.0367931661865	0.586102557241	-13.8620466517	-8.23248553476	35.5751436159
16	1.28038501334	0.67341208737	-0.997537681975	6.84309775051	-1.61807726634	5.28203682487	0.286965505866	-0.154532324722	-0.212078029203	0.683283589257	-0.208971959806	0.564480071597	0.156342096636	-0.172570270942	0.0129201846143	0.353282798183	-0.0748581512975	0.145550214716	0.361296488819	0.0505114449147	0.510954321159	-20.1071038416	-5.96012715967	42.6334727587
17	2.90954039922	0.563107941229	-3.01549690917	1.96854414162	-2.39347600508	4.88150467979	0.813981834429	-0.219576421053	0.702883867077	2.09461228896	-0.365420660233	1.01231874132	-0.659427990331	-0.254228589891	-0.433299727179	0.603942892436	-0.117430589674	0.201154764234	0.512898836175	-0.0476734181127	0.434558551117	-11.3941139261	9.92920444542	49.5018588529
18	9.27555557908	-2.03428380171	5.6143353152	3.11628686983	-1.80818049252	4.36643312317	-0.138034030173	-0.612296884883	0.733973775002	0.328027820003	0.173694653888	-0.0629749221437	-1.33845298791	-0.124274714755	0.119632212087	0.530435184264	-0.0483081899685	0.210563456525	0.382141208971	-0.145737081256	0.647411499604	-8.43650656847	23.8056317706	40.898756647
19	5.17136951614	1.93045023903	0.819335181553	5.0356555776	0.289854798473	5.55408527679	0.361571801286	0.156774881921	-0.240223929799	-0.0457336201274	0.419143779205	0.105583885797	0.166207618543	-0.802327429897	-0.719642482328	0.397347863004	-0.0303945075583	0.0875074416852	0.535020009	0.000627854852462	0.727306712609	-21.9398133356	11.3715226354	31.0629236579
20	2.16155533972	0.178556350392	-0.221572499713	3.26768369602	0.431654532896	4.12681975794	0.00591628523169	0.361637730758	0.0302343011917	-0.583461164071	-0.0268993446586	-0.295062416116	0.170780643634	0.0690083776362	0.000145801788037	0.450479098925	0.0686825625249	0.108072111743	0.331140246494	-0.0255797905201	0.316586311499	33.9832277379	-2.10899060032	15.2497068514
21	3.0031737824	0.539629286233	1.6057816244	1.38523949338	0.373292060512	3.61630141939	0.0619505455245	0.0172034164299	0.252544508955	-0.413369437273	-0.00925019590311	-0.468958411693	-0.35800170094	0.0733831236208	-0.0431241785147	0.415946851532	0.0345541982802	0.104352898145	0.274914723508	-0.0280663414322	0.410932716787	35.3413447528	8.23053808529	22.8099511682
22	2.05565648797	1.13718492209	-1.1673969343	1.22358924409	0.621367866538	3.21122077783	-0.241479298777	0.180423900939	-0.124330824886	-0.440231927418	0.24888297664	0.423190367483	0.700149809008	-0.573720549809	0.0405404858744	0.439589643181	-0.0200201200693	-0.00288350670681	0.321887124971	-0.0575034934972	0.284987688747	22.1997833921	-11.7460709202	20.2249202537
23	9.22807630687	7.19001581676	-2.02870675701	6.89322157226	-1.31036173697	0.494605091135	-0.120028856127	0.80561766817	-2.23774130316	0.954149493745	0.00925959574446	-2.06760403574	0.657739555079	-0.114558237464	0.146131402614	0.737219440337	0.166029181386	0.00787976738755	0.483917167912	-0.0756588855783	0.787873981722	33.1807365993	-24.1274721977	22.4671109469
24	3.12969455055	1.11156899922	0.00583762373176	3.94375947221	0.30840777444	2.54686820305	-0.0943178655584	0.218301238315	-0.314286680388	-0.342990868047	0.102085173011	-0.300080408575	0.51854510625	0.115667044481	-0.0341273371955	0.595899548406	0.0443480648518	0.124063004568	0.253786155607	-0.0366382462607	0.299311674911	31.4437117374	-16.0340526446	14.5854869807
25	2.18189684672	-2.53440298335	-1.41412933134	3.96618561292	2.8909654251	2.4364150021	0.0821247384497	0.166930513573	0.359092259777	-0.868412414891	-0.0756392637192	-0.867294362559	0.343754985412	-0.0728499384382	-0.395188163916	0.959407027145	0.101953787674	0.168443884217	0.372761481778	-0.00463437800869	0.0681721064396	33.2718448475	-3.91453614935	5.64792884471
26	4.93049088316	-0.772256294763	0.77564901668	4.82764806206	-0.29096441066	5.23451292501	0.497959299043	0.230634122592	0.423509663309	-0.487084170318	-0.251798597208	-0.662365053476	-0.204713050205	0.933945048232	-0.22874234981	0.443454177318	0.0503159532409	0.165070878658	0.433692862567	-0.0362434132004	0.461458949385	40.6698745088	5.26262371994	17.8518062754
27	2.80473799816	0.643267701191	-0.869815436193	2.9843122239	0.356849888976	3.46374084698	-0.0807611667671	0.471652564236	-0.0952162577094	-0.444706296091	0.134959315336	0.0420241488088	0.0792354554567	-0.260226927702	-0.0448119412314	0.320162809653	-0.0277047884127	0.0625091182527	0.302025979566	-0.0267037405562	0.294237689089	-3.86743240735	10.4326057035	18.1051151555
28	3.27530414828	0.47822196297	-1.85572521911	0.0823790437626	0.0196361554902	6.77240819686	-0.6362594223	0.688472412533	-1.05577989785	-0.204689554025	-0.0516375795633	-0.00186661447692	1.99348260261	-0.833664230446	0.45501913187	1.11841366459	-0.407894681518	0.2516644715	0.555288805559	-0.181317423387	0.710192727867	-14.129754208	-12.2942415739	20.7463259604
29	1.0739134863	-0.262773256649	-1.15210134782	3.09361115283	2.42840269924	2.75330036973	-0.156289806448	0.576541933454	-1.8806466527	-1.45914897638	1.04577661193	-1.61831694137	2.06942373772	0.215973880016	-0.958177484764	1.28267647976	0.0331196814542	-0.052581134812	0.495316148287	-0.113018093599	0.81609052411	-3.08541436427	-13.9258054308	21.2311242755
30	2.32720007141	-0.329851467523	-0.707197930385	4.62918433535	1.21568046839	3.13256761535	-0.603806521899	0.631364795134	-0.490035063935	-0.846813346471	0.286322022358	-0.112331949451	0.644261523983	-0.396355914711	0.241556241243	0.702162998611	-0.172426616861	0.0993720457812	0.484698217112	-0.160815830008	0.486354909913	-4.88215593191	-1.94798897042	11.5019274384
31	5.95118227622	-0.0709824721628	0.563399916068	4.70313057428	1.13569825841	2.71691341514	0.0803469754869	-0.0167380433956	0.145456892784	-0.568634133855	-0.20139824055	-0.198125805078	-0.174634326746	0.424658229435	0.0480966581057	0.411442674683	-0.0422794995305	0.106210831114	0.427701745591	-0.0404362722335	0.320802996157	3.64962762204	15.1206090897	19.33557538
32	3.00928138784	3.39909048767	-1.66619276949	5.77697773764	-1.69492518302	4.05352965154	-0.25447790647	-0.10372488435	0.0778207450086	0.24345971283	0.333724638058	-0.554266930339	-0.0247284163335	-0.197297055614	-0.00112631888915	0.364578652567	0.000773473333571	0.0890232532311	0.237541199619	-0.100003898538	0.311621698296	26.6454260917	32.9867124255	13.4702362564
33	6.39343070126	-2.45140064535	-0.414324834392	4.55925795364	-0.74177358586	3.72417792981	0.385358929207	-0.633100783625	0.240046429523	0.551827795648	0.035824523106	0.124699918524	0.0145412438345	-0.185520669978	-0.378161760949	0.466195066876	-0.0873962342001	0.0391598122755	0.280095923643	-0.0796436375517	0.276527707717	29.2405346152	36.4196765681	19.132567494
34	0.856726404458	0.757566701122	-0.756804931377	0.809836463982	-0.41266232198	3.50281229644	-0.0348471637332	0.0718478479404	0.0760625284991	-0.0439253615982	0.111099393819	-0.260707103622	0.10055971657	-0.0393856388283	-0.0788334363097	0.334791264282	0.00609052522818	0.0627822832026	0.276663998932	-0.0422606977018	0.306813711008	28.0921586661	31.5108763185	3.75793860171
35	1.26380608446	0.100861882218	0.192122413674	0.758032176293	-0.68340385141	2.47602832545	0.382543423898	-0.0751761351631	0.20559139002	0.00153753695043	0.0688352109464	0.0916017569305	-0.198879018681	0.331685164941	-0.355915754188	0.379803005045	-0.0613909751467	0.13710882479	0.321253349128	-0.124337695882	0.401785721992	35.7811360197	40.6651962444	3.78752514299
36	4.47403772966	3.71328087406	0.605568961282	3.51593835282	1.54542698726	2.94453754436	0.142507749885	-0.230325222855	-0.119628168555	0.598360331451	-0.119259558071	-0.209377061746	0.305064921839	0.145665152615	-0.0446414339029	0.431521180467	0.0527185496439	0.0219399693959	0.370787628259	-0.0660556720877	0.361374179391	31.7742906937	22.9508554516	9.04012551226
37	3.49687951525	0.440852711755	-0.420466099873	6.20189757436	-0.252884575328	5.56463290635	-0.0356217986597	0.113818274043	-0.0846024426983	0.118163591026	0.0396817960709	0.3053104527	0.407233232578	-0.559094395501	-0.016544573896	0.225042635302	-0.0550512708195	0.0608927962881	0.284507789591	-0.0279829653632	0.181718466067	17.5201481004	20.8764191362	9.27759669491
38	5.18790885974	0.539124965056	-0.964644354305	1.77572265246	-0.0790193310308	3.71153878973	0.360359375056	-0.728379125484	0.78878327136	0.428876622074	-0.289525844673	0.371711757641	-0.315042903124	-0.442573697282	-0.0501203644289	0.455333883191	-0.0121630198829	0.0988303833692	0.342245526782	-0.0877735783678	0.380112210341	19.9077606843	30.5492598925	18.8248900359
39	9.14700891182	-4.18511238251	5.51684447309	8.56238889285	-4.7139654832	4.14827253015	-0.177382368274	-0.254010840588	0.291258944522	0.160271425033	0.388114096444	-0.783620004339	-1.2825657144	0.567120733268	-0.170763551885	0.516872340735	-0.0866044418676	0.168944851188	0.430606980393	-0.157501656933	0.49255895219	37.8635909169	45.3031165868	12.1489102515
40	6.76682789774	0.404984420342	2.45839729039	5.60618145286	-0.613781004973	8.19060076865	0.446838576926	-0.065814476018	-0.482271927155	-0.531544446465	0.10261025081	0.690727806259	-0.500012793083	-0.919965193293	-0.440320004247	0.430754142986	0.104794304414	0.104553643567	0.499545063283	-0.0552949362092	0.624881865768	19.9876901062	41.3470145509	3.41180198668

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 'E' and (resid 1 through 21 )	E	A	1 - 21	1 - 21
2	2	chain 'E' and (resid 22 through 39 )	E	A	22 - 39	22 - 39
3	3	chain 'E' and (resid 40 through 56 )	E	A	40 - 56	40 - 56
4	4	chain 'E' and (resid 57 through 75 )	E	A	57 - 75	57 - 75
5	5	chain 'E' and (resid 76 through 101 )	E	A	76 - 101	76 - 101
6	6	chain 'E' and (resid 102 through 122 )	E	A	102 - 122	102 - 122
7	7	chain 'E' and (resid 123 through 148 )	E	A	123 - 148	123 - 146
8	8	chain 'E' and (resid 149 through 160 )	E	A	149 - 160	147 - 158
9	9	chain 'E' and (resid 161 through 171 )	E	A	161 - 171	159 - 169
10	10	chain 'A' and (resid 5 through 21 )	A	C	5 - 21	1 - 17
11	11	chain 'A' and (resid 22 through 38 )	A	C	22 - 38	18 - 34
12	12	chain 'A' and (resid 39 through 56 )	A	C	39 - 56	35 - 52
13	13	chain 'A' and (resid 57 through 75 )	A	C	57 - 75	53 - 71
14	14	chain 'A' and (resid 76 through 84 )	A	C	76 - 84	72 - 80
15	15	chain 'A' and (resid 85 through 122 )	A	C	85 - 122	81 - 118
16	16	chain 'A' and (resid 123 through 134 )	A	C	123 - 134	119 - 130
17	17	chain 'A' and (resid 135 through 148 )	A	C	135 - 148	131 - 142
18	18	chain 'A' and (resid 149 through 160 )	A	C	149 - 160	143 - 154
19	19	chain 'A' and (resid 161 through 172 )	A	C	161 - 172	155 - 166
20	20	chain 'B' and (resid 5 through 56 )	B	E	5 - 56	1 - 52
21	21	chain 'B' and (resid 57 through 75 )	B	E	57 - 75	53 - 71
22	22	chain 'B' and (resid 76 through 92 )	B	E	76 - 92	72 - 88
23	23	chain 'B' and (resid 93 through 101 )	B	E	93 - 101	89 - 95
24	24	chain 'B' and (resid 102 through 132 )	B	E	102 - 132	96 - 126
25	25	chain 'B' and (resid 133 through 148 )	B	E	133 - 148	127 - 139
26	26	chain 'B' and (resid 149 through 171 )	B	E	149 - 171	140 - 162
27	27	chain 'C' and (resid 5 through 84 )	C	F	5 - 84	1 - 80
28	28	chain 'C' and (resid 85 through 92 )	C	F	85 - 92	81 - 88
29	29	chain 'C' and (resid 93 through 101 )	C	F	93 - 101	89 - 94
30	30	chain 'C' and (resid 102 through 148 )	C	F	102 - 148	95 - 138
31	31	chain 'C' and (resid 149 through 172 )	C	F	149 - 172	139 - 162
32	32	chain 'D' and (resid 2 through 21 )	D	G	2 - 21	1 - 20
33	33	chain 'D' and (resid 22 through 38 )	D	G	22 - 38	21 - 37
34	34	chain 'D' and (resid 39 through 56 )	D	G	39 - 56	38 - 55
35	35	chain 'D' and (resid 57 through 75 )	D	G	57 - 75	56 - 74
36	36	chain 'D' and (resid 76 through 84 )	D	G	76 - 84	75 - 83
37	37	chain 'D' and (resid 85 through 122 )	D	G	85 - 122	84 - 118
38	38	chain 'D' and (resid 123 through 148 )	D	G	123 - 148	119 - 141
39	39	chain 'D' and (resid 149 through 160 )	D	G	149 - 160	142 - 153
40	40	chain 'D' and (resid 161 through 172 )	D	G	161 - 172	154 - 165

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